=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 3.0 - Mon Jan 31 11:35:49 CET 2005 Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others =------------------------------------------------------------------------------= This run was started on: 18:26:24 13Jan2006 Serial Build card_autopilot 1: input_line AUTOPILOT card_autopilot 2: input_line ON_STEP = 31 : DT=5 about to add_rule: input_line ON_STEP = 31 : DT=5 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 1 DT 5 RULE_DT 5.00000000000000 EVENT 1 Autopilot: Rule Assigned 1 n_rules= 1 card_autopilot 1: input_line ON_STEP = 31 : DT=5 card_autopilot 2: input_line ON_STEP = 61 : DT=10 about to add_rule: input_line ON_STEP = 61 : DT=10 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 2 DT 10 RULE_DT 10.0000000000000 EVENT 2 Autopilot: Rule Assigned 2 n_rules= 2 card_autopilot 1: input_line ON_STEP = 61 : DT=10 card_autopilot 2: input_line ON_STEP = 91 : DT=15 about to add_rule: input_line ON_STEP = 91 : DT=15 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 3 DT 15 RULE_DT 15.0000000000000 EVENT 3 Autopilot: Rule Assigned 3 n_rules= 3 card_autopilot 1: input_line ON_STEP = 91 : DT=15 card_autopilot 2: input_line ON_STEP = 91 : IPRINT=100 about to add_rule: input_line ON_STEP = 91 : IPRINT=100 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 3 IPRINT 100 Autopilot: Rule Assigned 4 n_rules= 4 card_autopilot 1: input_line ON_STEP = 91 : IPRINT=100 card_autopilot 2: input_line ON_STEP = 91 : ISAVE=100 about to add_rule: input_line ON_STEP = 91 : ISAVE=100 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 3 ISAVE 100 Autopilot: Rule Assigned 5 n_rules= 5 card_autopilot 1: input_line ON_STEP = 91 : ISAVE=100 card_autopilot 2: input_line ON_STEP = 191 : ION_DYNAMICS = 'DAMP' about to add_rule: input_line ON_STEP = 191 : ION_DYNAMICS = 'DAMP' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 4 ION_DYNAMICS DAMP Autopilot: Rule Assigned 6 n_rules= 6 card_autopilot 1: input_line ON_STEP = 191 : ION_DYNAMICS = 'DAMP' card_autopilot 2: input_line ON_STEP = 191 : ELECTRON_DAMPING =0.00 about to add_rule: input_line ON_STEP = 191 : ELECTRON_DAMPING =0.00 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 4 ELECTRON_DAMPING 0.00 Autopilot: Rule Assigned 7 n_rules= 7 card_autopilot 1: input_line ON_STEP = 191 : ELECTRON_DAMPING =0.00 card_autopilot 2: input_line ON_STEP = 191 : ISAVE=500 about to add_rule: input_line ON_STEP = 191 : ISAVE=500 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 4 ISAVE 500 Autopilot: Rule Assigned 8 n_rules= 8 card_autopilot 1: input_line ON_STEP = 191 : ISAVE=500 card_autopilot 2: input_line ON_STEP = 191 : ISAVE=500 about to add_rule: input_line ON_STEP = 191 : ISAVE=500 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 4 ISAVE 500 Autopilot: Rule Assigned 9 n_rules= 9 card_autopilot 1: input_line ON_STEP = 191 : ISAVE=500 card_autopilot 2: input_line ON_STEP = 691 : ION_TEMPERATURE = 'NOSE' about to add_rule: input_line ON_STEP = 691 : ION_TEMPERATURE = 'NOSE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 5 ION_TEMPERATURE NOSE Autopilot: Rule Assigned 10 n_rules= 10 card_autopilot 1: input_line ON_STEP = 691 : ION_TEMPERATURE = 'NOSE' card_autopilot 2: input_line ON_STEP = 691 : TEMPW=150 about to add_rule: input_line ON_STEP = 691 : TEMPW=150 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 5 TEMPW 150 Autopilot: Rule Assigned 11 n_rules= 11 card_autopilot 1: input_line ON_STEP = 691 : TEMPW=150 card_autopilot 2: input_line ON_STEP = 1191 : TEMPW=300 about to add_rule: input_line ON_STEP = 1191 : TEMPW=300 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 6 TEMPW 300 Autopilot: Rule Assigned 12 n_rules= 12 card_autopilot 1: input_line ON_STEP = 1191 : TEMPW=300 card_autopilot 2: input_line ON_STEP = 1691 : TEMPW=500 about to add_rule: input_line ON_STEP = 1691 : TEMPW=500 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 7 TEMPW 500 Autopilot: Rule Assigned 13 n_rules= 13 card_autopilot 1: input_line ON_STEP = 1691 : TEMPW=500 card_autopilot 2: input_line ON_STEP = 2191 : IPRINT=50 about to add_rule: input_line ON_STEP = 2191 : IPRINT=50 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 8 IPRINT 50 Autopilot: Rule Assigned 14 n_rules= 14 card_autopilot 1: input_line ON_STEP = 2191 : IPRINT=50 card_autopilot 2: input_line ON_STEP = 2191 : ISAVE=50 about to add_rule: input_line ON_STEP = 2191 : ISAVE=50 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 8 ISAVE 50 Autopilot: Rule Assigned 15 n_rules= 15 card_autopilot 1: input_line ON_STEP = 2191 : ISAVE=50 card_autopilot 2: input_line ON_STEP = 2191 : ELECTRON_DAMPING = 0.10 about to add_rule: input_line ON_STEP = 2191 : ELECTRON_DAMPING = 0.10 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 8 ELECTRON_DAMPING 0.10 Autopilot: Rule Assigned 16 n_rules= 16 card_autopilot 1: input_line ON_STEP = 2191 : ELECTRON_DAMPING = 0.10 card_autopilot 2: input_line ON_STEP = 2191 : ION_DYNAMICS = 'NONE' about to add_rule: input_line ON_STEP = 2191 : ION_DYNAMICS = 'NONE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 8 ION_DYNAMICS NONE Autopilot: Rule Assigned 17 n_rules= 17 card_autopilot 1: input_line ON_STEP = 2191 : ION_DYNAMICS = 'NONE' card_autopilot 2: input_line ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED' about to add_rule: input_line ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 8 ION_TEMPERATURE NOT_CONTROLLED Autopilot: Rule Assigned 18 n_rules= 18 card_autopilot 1: input_line ON_STEP = 2191 : ION_TEMPERATURE ='NOT_CONTROLLED' card_autopilot 2: input_line ON_STEP = 2241 : IPRINT=200 about to add_rule: input_line ON_STEP = 2241 : IPRINT=200 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 9 IPRINT 200 Autopilot: Rule Assigned 19 n_rules= 19 card_autopilot 1: input_line ON_STEP = 2241 : IPRINT=200 card_autopilot 2: input_line ON_STEP = 2241 : ISAVE=200 about to add_rule: input_line ON_STEP = 2241 : ISAVE=200 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 9 ISAVE 200 Autopilot: Rule Assigned 20 n_rules= 20 card_autopilot 1: input_line ON_STEP = 2241 : ISAVE=200 card_autopilot 2: input_line ON_STEP = 2241 : ELECTRON_DAMPING =0.00 about to add_rule: input_line ON_STEP = 2241 : ELECTRON_DAMPING =0.00 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 9 ELECTRON_DAMPING 0.00 Autopilot: Rule Assigned 21 n_rules= 21 card_autopilot 1: input_line ON_STEP = 2241 : ELECTRON_DAMPING =0.00 card_autopilot 2: input_line ON_STEP = 2241 : ION_DYNAMICS = 'DAMP' about to add_rule: input_line ON_STEP = 2241 : ION_DYNAMICS = 'DAMP' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 9 ION_DYNAMICS DAMP Autopilot: Rule Assigned 22 n_rules= 22 card_autopilot 1: input_line ON_STEP = 2241 : ION_DYNAMICS = 'DAMP' card_autopilot 2: input_line ON_STEP = 2441 : IPRINT=900 about to add_rule: input_line ON_STEP = 2441 : IPRINT=900 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 10 IPRINT 900 Autopilot: Rule Assigned 23 n_rules= 23 card_autopilot 1: input_line ON_STEP = 2441 : IPRINT=900 card_autopilot 2: input_line ON_STEP = 2441 : ISAVE=500 about to add_rule: input_line ON_STEP = 2441 : ISAVE=500 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 10 ISAVE 500 Autopilot: Rule Assigned 24 n_rules= 24 card_autopilot 1: input_line ON_STEP = 2441 : ISAVE=500 card_autopilot 2: input_line ON_STEP = 2441 : ELECTRON_DAMPING =0.15 about to add_rule: input_line ON_STEP = 2441 : ELECTRON_DAMPING =0.15 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 10 ELECTRON_DAMPING 0.15 Autopilot: Rule Assigned 25 n_rules= 25 card_autopilot 1: input_line ON_STEP = 2441 : ELECTRON_DAMPING =0.15 card_autopilot 2: input_line ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE' about to add_rule: input_line ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 10 ION_TEMPERATURE NOSE Autopilot: Rule Assigned 26 n_rules= 26 card_autopilot 1: input_line ON_STEP = 2441 : ION_TEMPERATURE = 'NOSE' card_autopilot 2: input_line ON_STEP = 2441 : TEMPW=800 about to add_rule: input_line ON_STEP = 2441 : TEMPW=800 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 10 TEMPW 800 Autopilot: Rule Assigned 27 n_rules= 27 card_autopilot 1: input_line ON_STEP = 2441 : TEMPW=800 card_autopilot 2: input_line ON_STEP = 3341 : IPRINT=200 about to add_rule: input_line ON_STEP = 3341 : IPRINT=200 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 11 IPRINT 200 Autopilot: Rule Assigned 28 n_rules= 28 card_autopilot 1: input_line ON_STEP = 3341 : IPRINT=200 card_autopilot 2: input_line ON_STEP = 3341 : ISAVE=200 about to add_rule: input_line ON_STEP = 3341 : ISAVE=200 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 11 ISAVE 200 Autopilot: Rule Assigned 29 n_rules= 29 card_autopilot 1: input_line ON_STEP = 3341 : ISAVE=200 card_autopilot 2: input_line ON_STEP = 3341 : ELECTRON_DAMPING =0.00 about to add_rule: input_line ON_STEP = 3341 : ELECTRON_DAMPING =0.00 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 11 ELECTRON_DAMPING 0.00 Autopilot: Rule Assigned 30 n_rules= 30 card_autopilot 1: input_line ON_STEP = 3341 : ELECTRON_DAMPING =0.00 card_autopilot 2: input_line ON_STEP = 3541 : IPRINT=50 about to add_rule: input_line ON_STEP = 3541 : IPRINT=50 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 12 IPRINT 50 Autopilot: Rule Assigned 31 n_rules= 31 card_autopilot 1: input_line ON_STEP = 3541 : IPRINT=50 card_autopilot 2: input_line ON_STEP = 3541 : ISAVE=50 about to add_rule: input_line ON_STEP = 3541 : ISAVE=50 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 12 ISAVE 50 Autopilot: Rule Assigned 32 n_rules= 32 card_autopilot 1: input_line ON_STEP = 3541 : ISAVE=50 card_autopilot 2: input_line ON_STEP = 3541 : ION_DYNAMICS = 'NONE' about to add_rule: input_line ON_STEP = 3541 : ION_DYNAMICS = 'NONE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 12 ION_DYNAMICS NONE Autopilot: Rule Assigned 33 n_rules= 33 card_autopilot 1: input_line ON_STEP = 3541 : ION_DYNAMICS = 'NONE' card_autopilot 2: input_line ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED' about to add_rule: input_line ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 12 ION_TEMPERATURE NOT_CONTROLLED Autopilot: Rule Assigned 34 n_rules= 34 card_autopilot 1: input_line ON_STEP = 3541 : ION_TEMPERATURE = 'NOT_CONTROLLED' card_autopilot 2: input_line ON_STEP = 3591 : IPRINT=2000 about to add_rule: input_line ON_STEP = 3591 : IPRINT=2000 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 13 IPRINT 2000 Autopilot: Rule Assigned 35 n_rules= 35 card_autopilot 1: input_line ON_STEP = 3591 : IPRINT=2000 card_autopilot 2: input_line ON_STEP = 3591 : ISAVE=2000 about to add_rule: input_line ON_STEP = 3591 : ISAVE=2000 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 13 ISAVE 2000 Autopilot: Rule Assigned 36 n_rules= 36 card_autopilot 1: input_line ON_STEP = 3591 : ISAVE=2000 card_autopilot 2: input_line ON_STEP = 3591 : ION_DYNAMICS = 'DAMP' about to add_rule: input_line ON_STEP = 3591 : ION_DYNAMICS = 'DAMP' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 13 ION_DYNAMICS DAMP Autopilot: Rule Assigned 37 n_rules= 37 card_autopilot 1: input_line ON_STEP = 3591 : ION_DYNAMICS = 'DAMP' card_autopilot 2: input_line ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE' about to add_rule: input_line ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 13 ION_TEMPERATURE NOSE Autopilot: Rule Assigned 38 n_rules= 38 card_autopilot 1: input_line ON_STEP = 3591 : ION_TEMPERATURE = 'NOSE' card_autopilot 2: input_line ON_STEP = 6591 : IPRINT=10000 about to add_rule: input_line ON_STEP = 6591 : IPRINT=10000 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 14 IPRINT 10000 Autopilot: Rule Assigned 39 n_rules= 39 card_autopilot 1: input_line ON_STEP = 6591 : IPRINT=10000 card_autopilot 2: input_line ON_STEP = 6591 : ISAVE=500 about to add_rule: input_line ON_STEP = 6591 : ISAVE=500 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 14 ISAVE 500 Autopilot: Rule Assigned 40 n_rules= 40 card_autopilot 1: input_line ON_STEP = 6591 : ISAVE=500 card_autopilot 2: input_line ON_STEP = 6591 : ELECTRON_DAMPING =0.00 about to add_rule: input_line ON_STEP = 6591 : ELECTRON_DAMPING =0.00 ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 14 ELECTRON_DAMPING 0.00 Autopilot: Rule Assigned 41 n_rules= 41 card_autopilot 1: input_line ON_STEP = 6591 : ELECTRON_DAMPING =0.00 card_autopilot 2: input_line ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE' about to add_rule: input_line ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE' ADD_RULE: pilot_type AUTO ADD_RULE: POWER STEERING ASSIGNING RULE: event var value 14 ION_TEMPERATURE NOSE Autopilot: Rule Assigned 42 n_rules= 42 card_autopilot 1: input_line ON_STEP = 6591 : ION_TEMPERATURE = 'NOSE' card_autopilot 2: input_line ENDRULES Job Title: WATER Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/H_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 1) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/pseudo/O_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 2 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | oxygen PBE exchange-corr | | z = 8. zv( 2) = 6. exfact = 5.00000 | | ifpcor = 0 atomic energy = -31.58351 Ry | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | rinner = 0.7000 0.7000 0.7000 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.76 1.20 | | 2 0 -0.66 1.20 | | 3 1 -1.76 1.20 | | 4 1 -0.66 1.20 | ============================================================ Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 10000 Print out every 30 MD Steps Reads from unit = 90 Writes to unit = 91 MD Simulation time step = 3.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 2495.53 [AU] ibrav = 1 alat = 10.00000000 a1 = 10.00000000 0.00000000 0.00000000 a2 = 0.00000000 10.00000000 0.00000000 a3 = 0.00000000 0.00000000 10.00000000 b1 = 0.10000000 0.00000000 0.00000000 b2 = 0.00000000 0.10000000 0.00000000 b3 = 0.00000000 0.00000000 0.10000000 omega = 1000.00000000 Energy Cut-offs --------------- Ecutwfc = 25.0 Ryd., Ecutrho = 200.0 Ryd., Ecuts = 100.0 Ryd. Gcutwfc = 8.0 , Gcutrho = 22.5 Gcuts = 15.9 NOTA BENE: refg, mmx = 0.050000 4800 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-09, max = 250 verlet algorithm for electron dynamics with friction frice = 0.1500 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 8, of States = 4 Occupation numbers : 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND WANG Using Generalized Gradient Corrections with Exchange functional: PERDEW BURKE ERNZERHOF Correlation functional: PERDEW BURKE ERNZERHOF Exchange-correlation = PBE (1434) Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 2 mass = 1837.36 (a.u.), 1.01 (amu) rcmax = 1.00 (a.u.) 0.571642 0.943352 0.965650 -0.243397 -0.435015 -1.378745 Species 2 atoms = 1 mass = 29165.15 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.) -0.328246 -0.508525 0.413094 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 10.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 799, nstw = 97, nsts = 397 PEs n.st n.stw n.sts n.g n.gw n.gs 1 1597 193 793 47833 2103 16879 0 1597 193 793 47833 2103 16879 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 45 45 45 45 45 45 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 Local number of cell to store the grid ( nnrx ) = 91125 Number of x-y planes for each processors: nr3l = 45 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 32 32 32 32 32 32 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 32 32 32 Local number of cell to store the grid ( nnrx ) = 32768 Number of x-y planes for each processors: nr3sl = 32 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 20 20 20 20 20 20 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20 Local number of cell to store the grid ( nnrx ) = 8000 unit vectors of box grid cell in real space: in reciprocal space: 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 23917 23917 23917 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 8440 8440 8440 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 1052 1052 1052 Small box Mesh ngb = 2085 not distributed to processors System geometry initialization ------------------------------ Scaled atomic positions from standard input Species 1 atoms = 2 H 0.057164 0.094335 0.096565 H -0.024340 -0.043502 -0.137874 Species 2 atoms = 1 O -0.032825 -0.050853 0.041309 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 2085 1 271 1 qqq 9.4958 nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 2085 2 519 3 qqq -0.2814 -0.1752 0.0000 0.0000 -0.1752 -0.1519 0.0000 0.0000 0.0000 0.0000 3.4543 -1.8676 0.0000 0.0000 -1.8676 0.9140 Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 3.3279 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 1.1855 -0.0482 0.0000 0.0000 -0.0482 -0.1194 0.0000 0.0000 0.0000 0.0000 24.3757 -18.2972 0.0000 0.0000 -18.2972 13.6557 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian formf: eself= 29.52173 formf: vps(g=0)= -0.0029231 rhops(g=0)= -0.0010000 formf: sum_g vps(g)= -1.3050001 sum_g rhops(g)= -0.0902936 formf: vps(g=0)= -0.0018602 rhops(g=0)= -0.0060000 formf: sum_g vps(g)= -0.4498604 sum_g rhops(g)= -4.2878454 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.64044 0.0 0.0 14.62176 14.62176 14.62176 15.26221 0.0000 0.0000 0.0000 0.0000 2 1.33276 0.0 0.0 13.58654 13.58654 13.58654 14.91930 0.0000 0.0000 0.0000 0.0000 3 1.99579 0.0 0.0 12.09664 12.09664 12.09664 14.09243 0.0000 0.0000 0.0000 0.0000 4 2.54070 0.0 0.0 10.29525 10.29525 10.29525 12.83595 0.0000 0.0000 0.0000 0.0000 5 2.93551 0.0 0.0 8.30817 8.30817 8.30817 11.24368 0.0000 0.0000 0.0000 0.0000 6 3.18725 0.0 0.0 6.23437 6.23437 6.23437 9.42162 0.0000 0.0000 0.0000 0.0000 7 3.32658 0.0 0.0 4.13793 4.13793 4.13793 7.46451 0.0000 0.0000 0.0000 0.0000 8 3.39089 0.0 0.0 2.05010 2.05010 2.05010 5.44099 0.0000 0.0000 0.0000 0.0000 9 3.40913 0.0 0.0 -0.01836 -0.01836 -0.01836 3.39078 0.0000 0.0000 0.0000 0.0000 10 3.39280 0.0 0.0 -2.05995 -2.05995 -2.05995 1.33285 0.0000 0.0000 0.0000 0.0000 11 3.33503 0.0 0.0 -4.05519 -4.05519 -4.05519 -0.72016 0.0000 0.0000 0.0000 0.0000 12 3.21842 0.0 0.0 -5.96558 -5.96558 -5.96558 -2.74715 0.0000 0.0000 0.0000 0.0000 13 3.02808 0.0 0.0 -7.73846 -7.73846 -7.73846 -4.71039 0.0000 0.0000 0.0000 0.0000 14 2.76311 0.0 0.0 -9.32149 -9.32149 -9.32149 -6.55838 0.0000 0.0000 0.0000 0.0000 15 2.44046 0.0 0.0 -10.67884 -10.67884 -10.67884 -8.23838 0.0000 0.0000 0.0000 0.0000 16 2.08944 0.0 0.0 -11.80046 -11.80046 -11.80046 -9.71102 0.0000 0.0000 0.0000 0.0000 17 1.74158 0.0 0.0 -12.70088 -12.70088 -12.70088 -10.95930 0.0000 0.0000 0.0000 0.0000 18 1.42197 0.0 0.0 -13.41062 -13.41062 -13.41062 -11.98866 0.0000 0.0000 0.0000 0.0000 19 1.14531 0.0 0.0 -13.96614 -13.96614 -13.96614 -12.82084 0.0000 0.0000 0.0000 0.0000 20 0.91652 0.0 0.0 -14.40233 -14.40233 -14.40233 -13.48581 0.0000 0.0000 0.0000 0.0000 21 0.73354 0.0 0.0 -14.74865 -14.74865 -14.74865 -14.01510 0.0000 0.0000 0.0000 0.0000 22 0.59051 0.0 0.0 -15.02811 -15.02811 -15.02811 -14.43761 0.0000 0.0000 0.0000 0.0000 23 0.48019 0.0 0.0 -15.25785 -15.25785 -15.25785 -14.77766 0.0000 0.0000 0.0000 0.0000 24 0.39561 0.0 0.0 -15.45027 -15.45027 -15.45027 -15.05466 0.0000 0.0000 0.0000 0.0000 25 0.33073 0.0 0.0 -15.61430 -15.61430 -15.61430 -15.28357 0.0000 0.0000 0.0000 0.0000 26 0.28069 0.0 0.0 -15.75634 -15.75634 -15.75634 -15.47564 0.0000 0.0000 0.0000 0.0000 27 0.24175 0.0 0.0 -15.88106 -15.88106 -15.88106 -15.63931 0.0000 0.0000 0.0000 0.0000 28 0.21109 0.0 0.0 -15.99190 -15.99190 -15.99190 -15.78081 0.0000 0.0000 0.0000 0.0000 29 0.18661 0.0 0.0 -16.09143 -16.09143 -16.09143 -15.90481 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 30 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -16.18155 Hartree a.u. kinetic energy = 8.51609 Hartree a.u. electrostatic energy = -23.03200 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.38661 Hartree a.u. n-l pseudopotential energy = 4.85180 Hartree a.u. exchange-correlation energy = -4.13084 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -27.86 -14.58 -9.05 -1.14 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 30 0.16677 0.0 0.0 -16.18155 -16.18155 -16.18155 -16.01478 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.890 sec. in while: event_index 1 ======================================== EMPLOY RULES: CURRENT_NFI= 31 event_index= 1 event_step== 31 ======================================== RULE EVENT: dt 5.00000000000000 in while after: event_index 2 31 0.15040 0.0 0.0 -16.26375 -16.26375 -16.26375 -16.11334 0.0000 0.0000 0.0000 0.0000 32 0.13667 0.0 0.0 -16.33912 -16.33912 -16.33912 -16.20245 0.0000 0.0000 0.0000 0.0000 33 0.12491 0.0 0.0 -16.40850 -16.40850 -16.40850 -16.28359 0.0000 0.0000 0.0000 0.0000 34 0.11468 0.0 0.0 -16.47255 -16.47255 -16.47255 -16.35787 0.0000 0.0000 0.0000 0.0000 35 0.10560 0.0 0.0 -16.53177 -16.53177 -16.53177 -16.42617 0.0000 0.0000 0.0000 0.0000 36 0.09744 0.0 0.0 -16.58657 -16.58657 -16.58657 -16.48913 0.0000 0.0000 0.0000 0.0000 37 0.09001 0.0 0.0 -16.63727 -16.63727 -16.63727 -16.54727 0.0000 0.0000 0.0000 0.0000 38 0.08317 0.0 0.0 -16.68417 -16.68417 -16.68417 -16.60100 0.0000 0.0000 0.0000 0.0000 39 0.07685 0.0 0.0 -16.72752 -16.72752 -16.72752 -16.65067 0.0000 0.0000 0.0000 0.0000 40 0.07097 0.0 0.0 -16.76755 -16.76755 -16.76755 -16.69658 0.0000 0.0000 0.0000 0.0000 41 0.06550 0.0 0.0 -16.80447 -16.80447 -16.80447 -16.73898 0.0000 0.0000 0.0000 0.0000 42 0.06039 0.0 0.0 -16.83850 -16.83850 -16.83850 -16.77810 0.0000 0.0000 0.0000 0.0000 43 0.05563 0.0 0.0 -16.86981 -16.86981 -16.86981 -16.81418 0.0000 0.0000 0.0000 0.0000 44 0.05119 0.0 0.0 -16.89860 -16.89860 -16.89860 -16.84741 0.0000 0.0000 0.0000 0.0000 45 0.04705 0.0 0.0 -16.92503 -16.92503 -16.92503 -16.87798 0.0000 0.0000 0.0000 0.0000 46 0.04319 0.0 0.0 -16.94927 -16.94927 -16.94927 -16.90608 0.0000 0.0000 0.0000 0.0000 47 0.03961 0.0 0.0 -16.97148 -16.97148 -16.97148 -16.93187 0.0000 0.0000 0.0000 0.0000 48 0.03629 0.0 0.0 -16.99181 -16.99181 -16.99181 -16.95552 0.0000 0.0000 0.0000 0.0000 49 0.03322 0.0 0.0 -17.01040 -17.01040 -17.01040 -16.97718 0.0000 0.0000 0.0000 0.0000 50 0.03038 0.0 0.0 -17.02738 -17.02738 -17.02738 -16.99700 0.0000 0.0000 0.0000 0.0000 51 0.02775 0.0 0.0 -17.04288 -17.04288 -17.04288 -17.01513 0.0000 0.0000 0.0000 0.0000 52 0.02534 0.0 0.0 -17.05703 -17.05703 -17.05703 -17.03169 0.0000 0.0000 0.0000 0.0000 53 0.02312 0.0 0.0 -17.06992 -17.06992 -17.06992 -17.04680 0.0000 0.0000 0.0000 0.0000 54 0.02108 0.0 0.0 -17.08167 -17.08167 -17.08167 -17.06059 0.0000 0.0000 0.0000 0.0000 55 0.01921 0.0 0.0 -17.09237 -17.09237 -17.09237 -17.07316 0.0000 0.0000 0.0000 0.0000 56 0.01750 0.0 0.0 -17.10212 -17.10212 -17.10212 -17.08462 0.0000 0.0000 0.0000 0.0000 57 0.01594 0.0 0.0 -17.11099 -17.11099 -17.11099 -17.09505 0.0000 0.0000 0.0000 0.0000 58 0.01451 0.0 0.0 -17.11906 -17.11906 -17.11906 -17.10455 0.0000 0.0000 0.0000 0.0000 59 0.01321 0.0 0.0 -17.12641 -17.12641 -17.12641 -17.11320 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 60 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.13309 Hartree a.u. kinetic energy = 8.02943 Hartree a.u. electrostatic energy = -23.00375 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.50108 Hartree a.u. n-l pseudopotential energy = 4.59103 Hartree a.u. exchange-correlation energy = -4.24872 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.54 -12.35 -7.80 -6.20 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 60 0.01202 0.0 0.0 -17.13309 -17.13309 -17.13309 -17.12107 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.778 sec. in while: event_index 2 ======================================== EMPLOY RULES: CURRENT_NFI= 61 event_index= 2 event_step== 61 ======================================== RULE EVENT: dt 10.0000000000000 in while after: event_index 3 61 0.01094 0.0 0.0 -17.13917 -17.13917 -17.13917 -17.12824 0.0000 0.0000 0.0000 0.0000 62 0.00995 0.0 0.0 -17.14470 -17.14470 -17.14470 -17.13475 0.0000 0.0000 0.0000 0.0000 63 0.00905 0.0 0.0 -17.14973 -17.14973 -17.14973 -17.14068 0.0000 0.0000 0.0000 0.0000 64 0.00823 0.0 0.0 -17.15431 -17.15431 -17.15431 -17.14608 0.0000 0.0000 0.0000 0.0000 65 0.00749 0.0 0.0 -17.15847 -17.15847 -17.15847 -17.15098 0.0000 0.0000 0.0000 0.0000 66 0.00681 0.0 0.0 -17.16226 -17.16226 -17.16226 -17.15545 0.0000 0.0000 0.0000 0.0000 67 0.00620 0.0 0.0 -17.16570 -17.16570 -17.16570 -17.15951 0.0000 0.0000 0.0000 0.0000 68 0.00564 0.0 0.0 -17.16884 -17.16884 -17.16884 -17.16320 0.0000 0.0000 0.0000 0.0000 69 0.00513 0.0 0.0 -17.17169 -17.17169 -17.17169 -17.16656 0.0000 0.0000 0.0000 0.0000 70 0.00466 0.0 0.0 -17.17428 -17.17428 -17.17428 -17.16961 0.0000 0.0000 0.0000 0.0000 71 0.00424 0.0 0.0 -17.17664 -17.17664 -17.17664 -17.17239 0.0000 0.0000 0.0000 0.0000 72 0.00386 0.0 0.0 -17.17878 -17.17878 -17.17878 -17.17492 0.0000 0.0000 0.0000 0.0000 73 0.00351 0.0 0.0 -17.18074 -17.18074 -17.18074 -17.17722 0.0000 0.0000 0.0000 0.0000 74 0.00320 0.0 0.0 -17.18252 -17.18252 -17.18252 -17.17932 0.0000 0.0000 0.0000 0.0000 75 0.00291 0.0 0.0 -17.18414 -17.18414 -17.18414 -17.18122 0.0000 0.0000 0.0000 0.0000 76 0.00265 0.0 0.0 -17.18561 -17.18561 -17.18561 -17.18296 0.0000 0.0000 0.0000 0.0000 77 0.00241 0.0 0.0 -17.18695 -17.18695 -17.18695 -17.18454 0.0000 0.0000 0.0000 0.0000 78 0.00220 0.0 0.0 -17.18818 -17.18818 -17.18818 -17.18598 0.0000 0.0000 0.0000 0.0000 79 0.00200 0.0 0.0 -17.18929 -17.18929 -17.18929 -17.18729 0.0000 0.0000 0.0000 0.0000 80 0.00183 0.0 0.0 -17.19031 -17.19031 -17.19031 -17.18848 0.0000 0.0000 0.0000 0.0000 81 0.00166 0.0 0.0 -17.19124 -17.19124 -17.19124 -17.18957 0.0000 0.0000 0.0000 0.0000 82 0.00152 0.0 0.0 -17.19208 -17.19208 -17.19208 -17.19056 0.0000 0.0000 0.0000 0.0000 83 0.00138 0.0 0.0 -17.19285 -17.19285 -17.19285 -17.19147 0.0000 0.0000 0.0000 0.0000 84 0.00126 0.0 0.0 -17.19356 -17.19356 -17.19356 -17.19229 0.0000 0.0000 0.0000 0.0000 85 0.00115 0.0 0.0 -17.19420 -17.19420 -17.19420 -17.19305 0.0000 0.0000 0.0000 0.0000 86 0.00105 0.0 0.0 -17.19479 -17.19479 -17.19479 -17.19373 0.0000 0.0000 0.0000 0.0000 87 0.00096 0.0 0.0 -17.19532 -17.19532 -17.19532 -17.19436 0.0000 0.0000 0.0000 0.0000 88 0.00088 0.0 0.0 -17.19581 -17.19581 -17.19581 -17.19493 0.0000 0.0000 0.0000 0.0000 89 0.00080 0.0 0.0 -17.19626 -17.19626 -17.19626 -17.19546 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 90 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19667 Hartree a.u. kinetic energy = 7.93311 Hartree a.u. electrostatic energy = -22.94648 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.49803 Hartree a.u. n-l pseudopotential energy = 4.55179 Hartree a.u. exchange-correlation energy = -4.23706 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.75 -12.51 -8.50 -6.51 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 90 0.00073 0.0 0.0 -17.19667 -17.19667 -17.19667 -17.19593 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.785 sec. in while: event_index 3 ======================================== EMPLOY RULES: CURRENT_NFI= 91 event_index= 3 event_step== 91 ======================================== RULE EVENT: isave 100 RULE EVENT: iprint 100 RULE EVENT: dt 15.0000000000000 in while after: event_index 4 91 0.00067 0.0 0.0 -17.19704 -17.19704 -17.19704 -17.19637 0.0000 0.0000 0.0000 0.0000 92 0.00061 0.0 0.0 -17.19738 -17.19738 -17.19738 -17.19677 0.0000 0.0000 0.0000 0.0000 93 0.00056 0.0 0.0 -17.19769 -17.19769 -17.19769 -17.19713 0.0000 0.0000 0.0000 0.0000 94 0.00051 0.0 0.0 -17.19798 -17.19798 -17.19798 -17.19747 0.0000 0.0000 0.0000 0.0000 95 0.00047 0.0 0.0 -17.19824 -17.19824 -17.19824 -17.19777 0.0000 0.0000 0.0000 0.0000 96 0.00043 0.0 0.0 -17.19848 -17.19848 -17.19848 -17.19805 0.0000 0.0000 0.0000 0.0000 97 0.00039 0.0 0.0 -17.19870 -17.19870 -17.19870 -17.19831 0.0000 0.0000 0.0000 0.0000 98 0.00036 0.0 0.0 -17.19890 -17.19890 -17.19890 -17.19854 0.0000 0.0000 0.0000 0.0000 99 0.00033 0.0 0.0 -17.19908 -17.19908 -17.19908 -17.19875 0.0000 0.0000 0.0000 0.0000 100 0.00030 0.0 0.0 -17.19925 -17.19925 -17.19925 -17.19895 0.0000 0.0000 0.0000 0.0000 101 0.00028 0.0 0.0 -17.19940 -17.19940 -17.19940 -17.19913 0.0000 0.0000 0.0000 0.0000 102 0.00025 0.0 0.0 -17.19955 -17.19955 -17.19955 -17.19929 0.0000 0.0000 0.0000 0.0000 103 0.00023 0.0 0.0 -17.19968 -17.19968 -17.19968 -17.19944 0.0000 0.0000 0.0000 0.0000 104 0.00021 0.0 0.0 -17.19980 -17.19980 -17.19980 -17.19958 0.0000 0.0000 0.0000 0.0000 105 0.00020 0.0 0.0 -17.19990 -17.19990 -17.19990 -17.19971 0.0000 0.0000 0.0000 0.0000 106 0.00018 0.0 0.0 -17.20000 -17.20000 -17.20000 -17.19983 0.0000 0.0000 0.0000 0.0000 107 0.00016 0.0 0.0 -17.20010 -17.20010 -17.20010 -17.19993 0.0000 0.0000 0.0000 0.0000 108 0.00015 0.0 0.0 -17.20018 -17.20018 -17.20018 -17.20003 0.0000 0.0000 0.0000 0.0000 109 0.00014 0.0 0.0 -17.20026 -17.20026 -17.20026 -17.20012 0.0000 0.0000 0.0000 0.0000 110 0.00013 0.0 0.0 -17.20033 -17.20033 -17.20033 -17.20020 0.0000 0.0000 0.0000 0.0000 111 0.00012 0.0 0.0 -17.20040 -17.20040 -17.20040 -17.20028 0.0000 0.0000 0.0000 0.0000 112 0.00011 0.0 0.0 -17.20046 -17.20046 -17.20046 -17.20035 0.0000 0.0000 0.0000 0.0000 113 0.00010 0.0 0.0 -17.20051 -17.20051 -17.20051 -17.20041 0.0000 0.0000 0.0000 0.0000 114 0.00009 0.0 0.0 -17.20056 -17.20056 -17.20056 -17.20047 0.0000 0.0000 0.0000 0.0000 115 0.00008 0.0 0.0 -17.20061 -17.20061 -17.20061 -17.20053 0.0000 0.0000 0.0000 0.0000 116 0.00008 0.0 0.0 -17.20066 -17.20066 -17.20066 -17.20058 0.0000 0.0000 0.0000 0.0000 117 0.00007 0.0 0.0 -17.20070 -17.20070 -17.20070 -17.20062 0.0000 0.0000 0.0000 0.0000 118 0.00007 0.0 0.0 -17.20073 -17.20073 -17.20073 -17.20067 0.0000 0.0000 0.0000 0.0000 119 0.00006 0.0 0.0 -17.20077 -17.20077 -17.20077 -17.20071 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 120 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20080 Hartree a.u. kinetic energy = 7.92375 Hartree a.u. electrostatic energy = -22.94025 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.49758 Hartree a.u. n-l pseudopotential energy = 4.54693 Hartree a.u. exchange-correlation energy = -4.23365 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.84 -12.57 -8.61 -6.59 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 120 0.00006 0.0 0.0 -17.20080 -17.20080 -17.20080 -17.20074 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.787 sec. 121 0.00005 0.0 0.0 -17.20083 -17.20083 -17.20083 -17.20078 0.0000 0.0000 0.0000 0.0000 122 0.00005 0.0 0.0 -17.20085 -17.20085 -17.20085 -17.20081 0.0000 0.0000 0.0000 0.0000 123 0.00004 0.0 0.0 -17.20088 -17.20088 -17.20088 -17.20083 0.0000 0.0000 0.0000 0.0000 124 0.00004 0.0 0.0 -17.20090 -17.20090 -17.20090 -17.20086 0.0000 0.0000 0.0000 0.0000 125 0.00004 0.0 0.0 -17.20092 -17.20092 -17.20092 -17.20089 0.0000 0.0000 0.0000 0.0000 126 0.00003 0.0 0.0 -17.20094 -17.20094 -17.20094 -17.20091 0.0000 0.0000 0.0000 0.0000 127 0.00003 0.0 0.0 -17.20096 -17.20096 -17.20096 -17.20093 0.0000 0.0000 0.0000 0.0000 128 0.00003 0.0 0.0 -17.20098 -17.20098 -17.20098 -17.20095 0.0000 0.0000 0.0000 0.0000 129 0.00003 0.0 0.0 -17.20099 -17.20099 -17.20099 -17.20097 0.0000 0.0000 0.0000 0.0000 130 0.00003 0.0 0.0 -17.20101 -17.20101 -17.20101 -17.20098 0.0000 0.0000 0.0000 0.0000 131 0.00002 0.0 0.0 -17.20102 -17.20102 -17.20102 -17.20100 0.0000 0.0000 0.0000 0.0000 132 0.00002 0.0 0.0 -17.20103 -17.20103 -17.20103 -17.20101 0.0000 0.0000 0.0000 0.0000 133 0.00002 0.0 0.0 -17.20104 -17.20104 -17.20104 -17.20102 0.0000 0.0000 0.0000 0.0000 134 0.00002 0.0 0.0 -17.20106 -17.20106 -17.20106 -17.20104 0.0000 0.0000 0.0000 0.0000 135 0.00002 0.0 0.0 -17.20107 -17.20107 -17.20107 -17.20105 0.0000 0.0000 0.0000 0.0000 136 0.00002 0.0 0.0 -17.20107 -17.20107 -17.20107 -17.20106 0.0000 0.0000 0.0000 0.0000 137 0.00002 0.0 0.0 -17.20108 -17.20108 -17.20108 -17.20107 0.0000 0.0000 0.0000 0.0000 138 0.00001 0.0 0.0 -17.20109 -17.20109 -17.20109 -17.20108 0.0000 0.0000 0.0000 0.0000 139 0.00001 0.0 0.0 -17.20110 -17.20110 -17.20110 -17.20109 0.0000 0.0000 0.0000 0.0000 140 0.00001 0.0 0.0 -17.20111 -17.20111 -17.20111 -17.20109 0.0000 0.0000 0.0000 0.0000 141 0.00001 0.0 0.0 -17.20111 -17.20111 -17.20111 -17.20110 0.0000 0.0000 0.0000 0.0000 142 0.00001 0.0 0.0 -17.20112 -17.20112 -17.20112 -17.20111 0.0000 0.0000 0.0000 0.0000 143 0.00001 0.0 0.0 -17.20112 -17.20112 -17.20112 -17.20111 0.0000 0.0000 0.0000 0.0000 144 0.00001 0.0 0.0 -17.20113 -17.20113 -17.20113 -17.20112 0.0000 0.0000 0.0000 0.0000 145 0.00001 0.0 0.0 -17.20113 -17.20113 -17.20113 -17.20112 0.0000 0.0000 0.0000 0.0000 146 0.00001 0.0 0.0 -17.20114 -17.20114 -17.20114 -17.20113 0.0000 0.0000 0.0000 0.0000 147 0.00001 0.0 0.0 -17.20114 -17.20114 -17.20114 -17.20113 0.0000 0.0000 0.0000 0.0000 148 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20114 0.0000 0.0000 0.0000 0.0000 149 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20114 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 150 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20115 Hartree a.u. kinetic energy = 7.92318 Hartree a.u. electrostatic energy = -22.93942 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.49771 Hartree a.u. n-l pseudopotential energy = 4.54581 Hartree a.u. exchange-correlation energy = -4.23301 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.86 -12.59 -8.63 -6.61 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 150 0.00001 0.0 0.0 -17.20115 -17.20115 -17.20115 -17.20115 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.784 sec. 151 0.00001 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20115 0.0000 0.0000 0.0000 0.0000 152 0.00001 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20115 0.0000 0.0000 0.0000 0.0000 153 0.00000 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20116 0.0000 0.0000 0.0000 0.0000 154 0.00000 0.0 0.0 -17.20116 -17.20116 -17.20116 -17.20116 0.0000 0.0000 0.0000 0.0000 155 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20116 0.0000 0.0000 0.0000 0.0000 156 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000 157 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000 158 0.00000 0.0 0.0 -17.20117 -17.20117 -17.20117 -17.20117 0.0000 0.0000 0.0000 0.0000 159 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20117 0.0000 0.0000 0.0000 0.0000 160 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20117 0.0000 0.0000 0.0000 0.0000 161 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000 162 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000 163 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000 164 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000 165 0.00000 0.0 0.0 -17.20118 -17.20118 -17.20118 -17.20118 0.0000 0.0000 0.0000 0.0000 166 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20118 0.0000 0.0000 0.0000 0.0000 167 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 168 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 169 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 170 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 171 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 172 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 173 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 174 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 175 0.00000 0.0 0.0 -17.20119 -17.20119 -17.20119 -17.20119 0.0000 0.0000 0.0000 0.0000 176 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20119 0.0000 0.0000 0.0000 0.0000 177 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20119 0.0000 0.0000 0.0000 0.0000 178 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 179 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 180 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20120 Hartree a.u. kinetic energy = 7.92337 Hartree a.u. electrostatic energy = -22.93930 Hartree a.u. esr = 0.15634 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.49781 Hartree a.u. n-l pseudopotential energy = 4.54544 Hartree a.u. exchange-correlation energy = -4.23290 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.86 -12.59 -8.64 -6.61 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.571642E+00 0.943352E+00 0.965650E+00 H -0.243397E+00 -0.435015E+00 -0.137874E+01 O -0.328246E+00 -0.508525E+00 0.413094E+00 ATOMIC_VELOCITIES H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 180 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.818 sec. 181 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 182 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 183 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 184 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 185 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 186 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 187 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 188 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 189 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 190 0.00000 0.0 0.0 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 in while: event_index 4 ======================================== EMPLOY RULES: CURRENT_NFI= 191 event_index= 4 event_step== 191 ======================================== RULE EVENT: isave 500 RULE EVENT: electron_damping 0.000000000000000E+000 RULE EVENT: ion_dynamics DAMP in while after: event_index 5 191 0.00000 0.0 0.1 -17.20120 -17.20120 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 192 0.00000 0.0 1.0 -17.20121 -17.20121 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 193 0.00000 0.0 2.6 -17.20124 -17.20124 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 194 0.00000 0.0 5.1 -17.20127 -17.20127 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 195 0.00000 0.0 8.3 -17.20132 -17.20132 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 196 0.00000 0.0 12.0 -17.20137 -17.20137 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 197 0.00000 0.0 16.3 -17.20144 -17.20144 -17.20120 -17.20120 0.0000 0.0000 0.0000 0.0000 198 0.00000 0.0 21.0 -17.20151 -17.20151 -17.20121 -17.20120 0.0000 0.0000 0.0000 0.0000 199 0.00000 0.0 26.0 -17.20158 -17.20158 -17.20121 -17.20120 0.0000 0.0000 0.0000 0.0000 200 0.00001 0.0 31.1 -17.20166 -17.20166 -17.20121 -17.20121 0.0000 0.0000 0.0000 0.0000 201 0.00001 0.0 36.3 -17.20173 -17.20173 -17.20122 -17.20121 0.0000 0.0000 0.0000 0.0000 202 0.00001 0.0 41.4 -17.20181 -17.20181 -17.20123 -17.20121 0.0000 0.0000 0.0000 0.0000 203 0.00002 0.0 46.3 -17.20189 -17.20189 -17.20124 -17.20122 0.0000 0.0000 0.0000 0.0000 204 0.00002 0.0 50.9 -17.20197 -17.20197 -17.20125 -17.20123 0.0000 0.0000 0.0000 0.0000 205 0.00002 0.0 55.1 -17.20205 -17.20205 -17.20127 -17.20124 0.0000 0.0000 0.0000 0.0000 206 0.00003 0.0 58.9 -17.20213 -17.20213 -17.20129 -17.20126 0.0000 0.0000 0.0000 0.0000 207 0.00004 0.0 62.2 -17.20220 -17.20220 -17.20131 -17.20127 0.0000 0.0000 0.0000 0.0000 208 0.00004 0.0 65.0 -17.20227 -17.20227 -17.20134 -17.20130 0.0000 0.0000 0.0000 0.0000 209 0.00005 0.0 67.2 -17.20233 -17.20233 -17.20137 -17.20132 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 210 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20239 Hartree a.u. kinetic energy = 7.90972 Hartree a.u. electrostatic energy = -22.95681 Hartree a.u. esr = 0.14064 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.46400 Hartree a.u. n-l pseudopotential energy = 4.53488 Hartree a.u. exchange-correlation energy = -4.22618 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.54 -12.34 -8.51 -6.45 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.584696E+00 0.964138E+00 0.974711E+00 H -0.242851E+00 -0.435154E+00 -0.140466E+01 O -0.329102E+00 -0.509826E+00 0.414156E+00 ATOMIC_VELOCITIES H 0.359430E-03 0.570711E-03 0.249540E-03 H 0.139339E-04 -0.575400E-05 -0.711941E-03 O -0.235214E-04 -0.355915E-04 0.291306E-04 Forces acting on atoms (au): H 0.270247E-02 0.403760E-02 0.881551E-03 H 0.475993E-03 0.508056E-03 -0.473244E-02 O 0.605612E-02 0.930219E-02 -0.713849E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 99.05 0.0007 2 8.19 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 210 0.00006 0.0 68.8 -17.20239 -17.20239 -17.20141 -17.20135 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.781 sec. 211 0.00006 0.0 69.8 -17.20245 -17.20245 -17.20145 -17.20139 0.0000 0.0000 0.0000 0.0000 212 0.00007 0.0 70.2 -17.20250 -17.20250 -17.20150 -17.20143 0.0000 0.0000 0.0000 0.0000 213 0.00008 0.0 70.1 -17.20255 -17.20255 -17.20155 -17.20147 0.0000 0.0000 0.0000 0.0000 214 0.00008 0.0 69.4 -17.20259 -17.20259 -17.20160 -17.20152 0.0000 0.0000 0.0000 0.0000 215 0.00009 0.0 68.2 -17.20263 -17.20263 -17.20166 -17.20157 0.0000 0.0000 0.0000 0.0000 216 0.00010 0.0 66.5 -17.20267 -17.20267 -17.20172 -17.20162 0.0000 0.0000 0.0000 0.0000 217 0.00010 0.0 64.5 -17.20270 -17.20270 -17.20178 -17.20168 0.0000 0.0000 0.0000 0.0000 218 0.00010 0.0 62.0 -17.20273 -17.20273 -17.20184 -17.20174 0.0000 0.0000 0.0000 0.0000 219 0.00011 0.0 59.3 -17.20275 -17.20275 -17.20191 -17.20180 0.0000 0.0000 0.0000 0.0000 220 0.00011 0.0 56.3 -17.20278 -17.20278 -17.20197 -17.20187 0.0000 0.0000 0.0000 0.0000 221 0.00011 0.0 53.0 -17.20280 -17.20280 -17.20204 -17.20193 0.0000 0.0000 0.0000 0.0000 222 0.00011 0.0 49.6 -17.20282 -17.20282 -17.20211 -17.20200 0.0000 0.0000 0.0000 0.0000 223 0.00011 0.0 46.1 -17.20283 -17.20283 -17.20218 -17.20206 0.0000 0.0000 0.0000 0.0000 224 0.00011 0.0 42.6 -17.20285 -17.20285 -17.20224 -17.20213 0.0000 0.0000 0.0000 0.0000 225 0.00011 0.0 39.0 -17.20286 -17.20286 -17.20230 -17.20220 0.0000 0.0000 0.0000 0.0000 226 0.00011 0.0 35.4 -17.20287 -17.20287 -17.20237 -17.20226 0.0000 0.0000 0.0000 0.0000 227 0.00010 0.0 32.0 -17.20288 -17.20288 -17.20243 -17.20233 0.0000 0.0000 0.0000 0.0000 228 0.00010 0.0 28.6 -17.20289 -17.20289 -17.20249 -17.20239 0.0000 0.0000 0.0000 0.0000 229 0.00010 0.0 25.3 -17.20290 -17.20290 -17.20254 -17.20245 0.0000 0.0000 0.0000 0.0000 230 0.00009 0.0 22.2 -17.20291 -17.20291 -17.20259 -17.20250 0.0000 0.0000 0.0000 0.0000 231 0.00009 0.0 19.3 -17.20292 -17.20292 -17.20265 -17.20256 0.0000 0.0000 0.0000 0.0000 232 0.00008 0.0 16.5 -17.20293 -17.20293 -17.20269 -17.20261 0.0000 0.0000 0.0000 0.0000 233 0.00008 0.0 14.0 -17.20294 -17.20294 -17.20274 -17.20266 0.0000 0.0000 0.0000 0.0000 234 0.00007 0.0 11.7 -17.20294 -17.20294 -17.20278 -17.20271 0.0000 0.0000 0.0000 0.0000 235 0.00007 0.0 9.6 -17.20295 -17.20295 -17.20281 -17.20275 0.0000 0.0000 0.0000 0.0000 236 0.00006 0.0 7.7 -17.20296 -17.20296 -17.20285 -17.20279 0.0000 0.0000 0.0000 0.0000 237 0.00006 0.0 6.1 -17.20297 -17.20297 -17.20288 -17.20282 0.0000 0.0000 0.0000 0.0000 238 0.00005 0.0 4.7 -17.20298 -17.20298 -17.20291 -17.20286 0.0000 0.0000 0.0000 0.0000 239 0.00005 0.0 3.5 -17.20298 -17.20298 -17.20294 -17.20289 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 240 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20299 Hartree a.u. kinetic energy = 7.84226 Hartree a.u. electrostatic energy = -22.95211 Hartree a.u. esr = 0.11682 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40318 Hartree a.u. n-l pseudopotential energy = 4.51000 Hartree a.u. exchange-correlation energy = -4.19996 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.33 -12.17 -8.51 -6.45 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.607802E+00 0.100010E+01 0.990245E+00 H -0.242172E+00 -0.435990E+00 -0.144956E+01 O -0.330601E+00 -0.512039E+00 0.416006E+00 ATOMIC_VELOCITIES H 0.780642E-04 0.106898E-03 0.365618E-04 H 0.921621E-06 -0.732366E-05 -0.132633E-03 O -0.497600E-05 -0.627307E-05 0.605237E-05 Forces acting on atoms (au): H -0.734458E-02 -0.120069E-01 -0.607802E-02 H 0.214939E-04 0.557302E-03 0.152231E-01 O 0.995372E-02 0.153068E-01 -0.117680E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 3.53 0.0051 2 0.31 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 240 0.00004 0.0 2.5 -17.20299 -17.20299 -17.20296 -17.20292 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.793 sec. 241 0.00004 0.0 1.6 -17.20300 -17.20300 -17.20298 -17.20294 0.0000 0.0000 0.0000 0.0000 242 0.00003 0.0 1.0 -17.20301 -17.20301 -17.20300 -17.20296 0.0000 0.0000 0.0000 0.0000 243 0.00003 0.0 0.5 -17.20302 -17.20302 -17.20301 -17.20298 0.0000 0.0000 0.0000 0.0000 244 0.00003 0.0 0.2 -17.20303 -17.20303 -17.20303 -17.20300 0.0000 0.0000 0.0000 0.0000 245 0.00002 0.0 0.1 -17.20304 -17.20304 -17.20304 -17.20302 0.0000 0.0000 0.0000 0.0000 246 0.00002 0.0 0.0 -17.20305 -17.20305 -17.20305 -17.20303 0.0000 0.0000 0.0000 0.0000 247 0.00002 0.0 0.1 -17.20306 -17.20306 -17.20306 -17.20304 0.0000 0.0000 0.0000 0.0000 248 0.00001 0.0 0.3 -17.20307 -17.20307 -17.20306 -17.20305 0.0000 0.0000 0.0000 0.0000 249 0.00001 0.0 0.5 -17.20308 -17.20308 -17.20307 -17.20306 0.0000 0.0000 0.0000 0.0000 250 0.00001 0.0 0.8 -17.20309 -17.20309 -17.20308 -17.20307 0.0000 0.0000 0.0000 0.0000 251 0.00001 0.0 1.1 -17.20310 -17.20310 -17.20308 -17.20307 0.0000 0.0000 0.0000 0.0000 252 0.00001 0.0 1.5 -17.20311 -17.20311 -17.20308 -17.20308 0.0000 0.0000 0.0000 0.0000 253 0.00001 0.0 1.9 -17.20311 -17.20311 -17.20309 -17.20308 0.0000 0.0000 0.0000 0.0000 254 0.00001 0.0 2.4 -17.20312 -17.20312 -17.20309 -17.20308 0.0000 0.0000 0.0000 0.0000 255 0.00000 0.0 2.8 -17.20313 -17.20313 -17.20309 -17.20309 0.0000 0.0000 0.0000 0.0000 256 0.00000 0.0 3.2 -17.20314 -17.20314 -17.20309 -17.20309 0.0000 0.0000 0.0000 0.0000 257 0.00000 0.0 3.6 -17.20315 -17.20315 -17.20310 -17.20309 0.0000 0.0000 0.0000 0.0000 258 0.00000 0.0 4.0 -17.20316 -17.20316 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000 259 0.00000 0.0 4.3 -17.20316 -17.20316 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000 260 0.00000 0.0 4.6 -17.20317 -17.20317 -17.20310 -17.20310 0.0000 0.0000 0.0000 0.0000 261 0.00000 0.0 4.9 -17.20317 -17.20317 -17.20311 -17.20310 0.0000 0.0000 0.0000 0.0000 262 0.00000 0.0 5.1 -17.20318 -17.20318 -17.20311 -17.20310 0.0000 0.0000 0.0000 0.0000 263 0.00000 0.0 5.3 -17.20319 -17.20319 -17.20311 -17.20311 0.0000 0.0000 0.0000 0.0000 264 0.00000 0.0 5.4 -17.20319 -17.20319 -17.20311 -17.20311 0.0000 0.0000 0.0000 0.0000 265 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20311 0.0000 0.0000 0.0000 0.0000 266 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20312 0.0000 0.0000 0.0000 0.0000 267 0.00001 0.0 5.5 -17.20320 -17.20320 -17.20312 -17.20312 0.0000 0.0000 0.0000 0.0000 268 0.00001 0.0 5.4 -17.20321 -17.20321 -17.20313 -17.20312 0.0000 0.0000 0.0000 0.0000 269 0.00001 0.0 5.4 -17.20321 -17.20321 -17.20313 -17.20313 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 270 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20321 Hartree a.u. kinetic energy = 7.84063 Hartree a.u. electrostatic energy = -22.94343 Hartree a.u. esr = 0.12139 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41441 Hartree a.u. n-l pseudopotential energy = 4.51360 Hartree a.u. exchange-correlation energy = -4.19961 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.29 -8.61 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.604469E+00 0.992790E+00 0.984703E+00 H -0.241942E+00 -0.435635E+00 -0.144006E+01 O -0.330405E+00 -0.511601E+00 0.415757E+00 ATOMIC_VELOCITIES H -0.793355E-04 -0.151074E-03 -0.106454E-03 H 0.743753E-05 0.153654E-04 0.195703E-03 O 0.452947E-05 0.854946E-05 -0.562254E-05 Forces acting on atoms (au): H 0.707262E-03 0.111080E-02 0.534552E-03 H 0.352676E-04 0.240490E-04 -0.142871E-02 O -0.471771E-02 -0.738452E-02 0.647280E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 7.64 0.0038 2 0.38 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 270 0.00001 0.0 5.2 -17.20321 -17.20321 -17.20314 -17.20313 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.783 sec. 271 0.00001 0.0 5.1 -17.20321 -17.20321 -17.20314 -17.20313 0.0000 0.0000 0.0000 0.0000 272 0.00001 0.0 4.9 -17.20322 -17.20322 -17.20315 -17.20314 0.0000 0.0000 0.0000 0.0000 273 0.00001 0.0 4.7 -17.20322 -17.20322 -17.20315 -17.20314 0.0000 0.0000 0.0000 0.0000 274 0.00001 0.0 4.4 -17.20322 -17.20322 -17.20316 -17.20315 0.0000 0.0000 0.0000 0.0000 275 0.00001 0.0 4.2 -17.20322 -17.20322 -17.20316 -17.20315 0.0000 0.0000 0.0000 0.0000 276 0.00001 0.0 3.9 -17.20322 -17.20322 -17.20316 -17.20316 0.0000 0.0000 0.0000 0.0000 277 0.00001 0.0 3.6 -17.20322 -17.20322 -17.20317 -17.20316 0.0000 0.0000 0.0000 0.0000 278 0.00001 0.0 3.4 -17.20322 -17.20322 -17.20317 -17.20317 0.0000 0.0000 0.0000 0.0000 279 0.00001 0.0 3.1 -17.20322 -17.20322 -17.20318 -17.20317 0.0000 0.0000 0.0000 0.0000 280 0.00001 0.0 2.8 -17.20322 -17.20322 -17.20318 -17.20318 0.0000 0.0000 0.0000 0.0000 281 0.00001 0.0 2.5 -17.20322 -17.20322 -17.20319 -17.20318 0.0000 0.0000 0.0000 0.0000 282 0.00001 0.0 2.3 -17.20322 -17.20322 -17.20319 -17.20318 0.0000 0.0000 0.0000 0.0000 283 0.00001 0.0 2.0 -17.20322 -17.20322 -17.20319 -17.20319 0.0000 0.0000 0.0000 0.0000 284 0.00001 0.0 1.8 -17.20322 -17.20322 -17.20320 -17.20319 0.0000 0.0000 0.0000 0.0000 285 0.00001 0.0 1.5 -17.20322 -17.20322 -17.20320 -17.20320 0.0000 0.0000 0.0000 0.0000 286 0.00001 0.0 1.3 -17.20322 -17.20322 -17.20320 -17.20320 0.0000 0.0000 0.0000 0.0000 287 0.00001 0.0 1.1 -17.20322 -17.20322 -17.20321 -17.20320 0.0000 0.0000 0.0000 0.0000 288 0.00000 0.0 1.0 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000 289 0.00000 0.0 0.8 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000 290 0.00000 0.0 0.7 -17.20322 -17.20322 -17.20321 -17.20321 0.0000 0.0000 0.0000 0.0000 291 0.00000 0.0 0.5 -17.20322 -17.20322 -17.20322 -17.20321 0.0000 0.0000 0.0000 0.0000 292 0.00000 0.0 0.4 -17.20322 -17.20322 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 293 0.00000 0.0 0.4 -17.20322 -17.20322 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 294 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 295 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 296 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 297 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20322 -17.20322 0.0000 0.0000 0.0000 0.0000 298 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20322 0.0000 0.0000 0.0000 0.0000 299 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20322 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 300 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20323 Hartree a.u. kinetic energy = 7.85710 Hartree a.u. electrostatic energy = -22.94611 Hartree a.u. esr = 0.12578 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42645 Hartree a.u. n-l pseudopotential energy = 4.51789 Hartree a.u. exchange-correlation energy = -4.20566 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.54 -12.30 -8.61 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.601725E+00 0.986237E+00 0.977832E+00 H -0.240861E+00 -0.433848E+00 -0.143119E+01 O -0.330300E+00 -0.511301E+00 0.415631E+00 ATOMIC_VELOCITIES H 0.238960E-04 0.147603E-04 -0.365719E-04 H 0.140051E-04 0.198001E-04 -0.112120E-04 O -0.238771E-05 -0.217726E-05 0.301032E-05 Forces acting on atoms (au): H 0.173169E-02 0.280222E-02 0.155389E-02 H -0.690619E-04 -0.209743E-03 -0.355712E-02 O -0.220934E-02 -0.340689E-02 0.307552E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.27 0.0028 2 0.06 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 300 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.874 sec. 301 0.00000 0.0 0.2 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 302 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 303 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 304 0.00000 0.0 0.3 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 305 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 306 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 307 0.00000 0.0 0.4 -17.20323 -17.20323 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 308 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 309 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 310 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 311 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 312 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 313 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 314 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 315 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 316 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 317 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 318 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 319 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 320 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 321 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 322 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 323 0.00000 0.0 0.7 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 324 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20323 -17.20323 0.0000 0.0000 0.0000 0.0000 325 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20324 -17.20323 0.0000 0.0000 0.0000 0.0000 326 0.00000 0.0 0.6 -17.20324 -17.20324 -17.20324 -17.20323 0.0000 0.0000 0.0000 0.0000 327 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 328 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 329 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 330 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20324 Hartree a.u. kinetic energy = 7.85352 Hartree a.u. electrostatic energy = -22.94773 Hartree a.u. esr = 0.12323 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42021 Hartree a.u. n-l pseudopotential energy = 4.51528 Hartree a.u. exchange-correlation energy = -4.20410 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.25 -8.59 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.605612E+00 0.990395E+00 0.976495E+00 H -0.239880E+00 -0.432592E+00 -0.143591E+01 O -0.330607E+00 -0.511642E+00 0.416012E+00 ATOMIC_VELOCITIES H 0.414479E-04 0.438428E-04 -0.725739E-05 H 0.642740E-05 0.732493E-05 -0.518159E-04 O -0.301607E-05 -0.322350E-05 0.372154E-05 Forces acting on atoms (au): H -0.659164E-03 -0.103900E-02 -0.174774E-03 H -0.165844E-03 -0.199152E-03 0.125156E-02 O 0.152929E-02 0.241205E-02 -0.159359E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.63 0.0034 2 0.10 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 330 0.00000 0.0 0.5 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.810 sec. 331 0.00000 0.0 0.4 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 332 0.00000 0.0 0.4 -17.20324 -17.20324 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 333 0.00000 0.0 0.4 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 334 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 335 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 336 0.00000 0.0 0.3 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 337 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 338 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 339 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 340 0.00000 0.0 0.2 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 341 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 342 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 343 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 344 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20324 -17.20324 0.0000 0.0000 0.0000 0.0000 345 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20324 0.0000 0.0000 0.0000 0.0000 346 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20324 0.0000 0.0000 0.0000 0.0000 347 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 348 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 349 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 350 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 351 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 352 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 353 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 354 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 355 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 356 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 357 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 358 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 359 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 360 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.84954 Hartree a.u. electrostatic energy = -22.94653 Hartree a.u. esr = 0.12240 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41792 Hartree a.u. n-l pseudopotential energy = 4.51426 Hartree a.u. exchange-correlation energy = -4.20260 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.25 -8.61 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.607638E+00 0.991639E+00 0.975285E+00 H -0.239699E+00 -0.432423E+00 -0.143741E+01 O -0.330746E+00 -0.511731E+00 0.416183E+00 ATOMIC_VELOCITIES H 0.666289E-05 -0.112619E-04 -0.188168E-04 H -0.154334E-05 -0.245272E-05 0.125538E-04 O -0.322524E-06 0.864002E-06 0.394563E-06 Forces acting on atoms (au): H -0.406925E-03 -0.633157E-03 -0.451338E-04 H -0.124710E-03 -0.157792E-03 0.729750E-03 O 0.209301E-03 0.396032E-03 0.913832E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.07 0.0036 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 360 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.813 sec. 361 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 362 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 363 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 364 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 365 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 366 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 367 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 368 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 369 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 370 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 371 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 372 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 373 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 374 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 375 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 376 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 377 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 378 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 379 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 380 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 381 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 382 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 383 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 384 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 385 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 386 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 387 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 388 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 389 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 390 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85110 Hartree a.u. electrostatic energy = -22.94630 Hartree a.u. esr = 0.12312 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41978 Hartree a.u. n-l pseudopotential energy = 4.51493 Hartree a.u. exchange-correlation energy = -4.20320 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.607991E+00 0.990255E+00 0.973753E+00 H -0.240009E+00 -0.432885E+00 -0.143595E+01 O -0.330749E+00 -0.511615E+00 0.416188E+00 ATOMIC_VELOCITIES H 0.622649E-05 -0.114257E-04 -0.123061E-04 H -0.480673E-05 -0.735546E-05 0.996569E-05 O -0.894433E-07 0.118319E-05 0.147443E-06 Forces acting on atoms (au): H 0.195531E-03 0.330128E-03 0.297732E-03 H -0.591164E-04 -0.973407E-04 -0.434140E-03 O -0.454480E-03 -0.607602E-03 0.875285E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.05 0.0034 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 390 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.784 sec. 391 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 392 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 393 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 394 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 395 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 396 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 397 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 398 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 399 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 400 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 401 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 402 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 403 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 404 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 405 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 406 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 407 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 408 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 409 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 410 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 411 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 412 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 413 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 414 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 415 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 416 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 417 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 418 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 419 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 420 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85170 Hartree a.u. electrostatic energy = -22.94665 Hartree a.u. esr = 0.12314 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41988 Hartree a.u. n-l pseudopotential energy = 4.51498 Hartree a.u. exchange-correlation energy = -4.20341 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.608958E+00 0.989895E+00 0.973128E+00 H -0.240519E+00 -0.433690E+00 -0.143595E+01 O -0.330778E+00 -0.511541E+00 0.416227E+00 ATOMIC_VELOCITIES H 0.135886E-04 0.724332E-06 -0.322008E-05 H -0.639861E-05 -0.102153E-04 -0.624668E-05 O -0.452962E-06 0.597916E-06 0.596393E-06 Forces acting on atoms (au): H 0.324133E-04 0.640758E-04 0.890472E-04 H -0.229662E-04 -0.284166E-04 -0.606040E-04 O 0.166963E-04 0.129150E-03 0.270083E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.04 0.0034 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 420 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.780 sec. 421 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 422 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 423 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 424 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 425 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 426 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 427 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 428 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 429 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 430 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 431 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 432 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 433 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 434 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 435 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 436 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 437 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 438 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 439 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 440 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 441 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 442 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 443 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 444 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 445 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 446 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 447 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 448 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 449 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 450 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85111 Hartree a.u. electrostatic energy = -22.94665 Hartree a.u. esr = 0.12293 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41932 Hartree a.u. n-l pseudopotential energy = 4.51479 Hartree a.u. exchange-correlation energy = -4.20319 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.610115E+00 0.989864E+00 0.972857E+00 H -0.241132E+00 -0.434657E+00 -0.143640E+01 O -0.330812E+00 -0.511478E+00 0.416272E+00 ATOMIC_VELOCITIES H 0.112793E-04 -0.279503E-05 -0.388529E-05 H -0.701600E-05 -0.108958E-04 -0.195176E-05 O -0.268585E-06 0.862505E-06 0.367727E-06 Forces acting on atoms (au): H -0.736057E-04 -0.108400E-03 -0.398294E-04 H -0.489092E-06 0.138585E-04 0.165716E-03 O 0.613912E-04 0.203232E-03 0.225453E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0035 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 450 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.789 sec. 451 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 452 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 453 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 454 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 455 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 456 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 457 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 458 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 459 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 460 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 461 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 462 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 463 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 464 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 465 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 466 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 467 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 468 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 469 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 470 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 471 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 472 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 473 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 474 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 475 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 476 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 477 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 478 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 479 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 480 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85106 Hartree a.u. electrostatic energy = -22.94658 Hartree a.u. esr = 0.12297 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41940 Hartree a.u. n-l pseudopotential energy = 4.51485 Hartree a.u. exchange-correlation energy = -4.20318 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.611023E+00 0.989445E+00 0.972388E+00 H -0.241747E+00 -0.435601E+00 -0.143635E+01 O -0.330830E+00 -0.511392E+00 0.416299E+00 ATOMIC_VELOCITIES H 0.960520E-05 -0.541299E-05 -0.622630E-05 H -0.653532E-05 -0.992004E-05 0.164299E-05 O -0.193398E-06 0.965960E-06 0.288743E-06 Forces acting on atoms (au): H 0.234607E-05 0.118882E-04 -0.248062E-05 H 0.110402E-04 0.261879E-04 0.190855E-04 O -0.103055E-03 -0.460165E-04 0.427927E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0035 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 480 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.781 sec. 481 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 482 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 483 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 484 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 485 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 486 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 487 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 488 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 489 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 490 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 491 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 492 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 493 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 494 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 495 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 496 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 497 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 498 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 499 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 500 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 501 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 502 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 503 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 504 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 505 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 506 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 507 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 508 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 509 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 510 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85123 Hartree a.u. electrostatic energy = -22.94661 Hartree a.u. esr = 0.12302 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41954 Hartree a.u. n-l pseudopotential energy = 4.51491 Hartree a.u. exchange-correlation energy = -4.20324 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.611932E+00 0.989030E+00 0.971788E+00 H -0.242299E+00 -0.436436E+00 -0.143627E+01 O -0.330853E+00 -0.511314E+00 0.416332E+00 ATOMIC_VELOCITIES H 0.107074E-04 -0.363556E-05 -0.699443E-05 H -0.574289E-05 -0.866759E-05 -0.490054E-07 O -0.312760E-06 0.775082E-06 0.443727E-06 Forces acting on atoms (au): H 0.183236E-04 0.370858E-04 0.111911E-04 H 0.104144E-04 0.237831E-04 -0.105923E-04 O -0.997280E-04 -0.389571E-04 0.417942E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0035 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 510 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.784 sec. 511 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 512 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 513 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 514 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 515 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 516 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 517 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 518 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 519 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 520 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 521 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 522 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 523 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 524 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 525 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 526 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 527 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 528 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 529 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 530 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 531 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 532 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 533 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 534 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 535 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 536 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 537 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 538 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 539 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 540 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85122 Hartree a.u. electrostatic energy = -22.94664 Hartree a.u. esr = 0.12301 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41950 Hartree a.u. n-l pseudopotential energy = 4.51490 Hartree a.u. exchange-correlation energy = -4.20324 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.612925E+00 0.988750E+00 0.971126E+00 H -0.242789E+00 -0.437172E+00 -0.143631E+01 O -0.330885E+00 -0.511250E+00 0.416376E+00 ATOMIC_VELOCITIES H 0.111510E-04 -0.291094E-05 -0.778224E-05 H -0.519242E-05 -0.777128E-05 -0.518719E-06 O -0.375385E-06 0.672965E-06 0.522949E-06 Forces acting on atoms (au): H -0.588528E-05 -0.138195E-05 0.445804E-05 H 0.457382E-05 0.158599E-04 0.334843E-04 O -0.637711E-04 0.168769E-04 0.373814E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0036 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 540 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.896 sec. 541 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 542 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 543 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 544 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 545 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 546 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 547 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 548 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 549 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 550 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 551 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 552 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 553 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 554 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 555 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 556 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 557 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 558 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 559 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 560 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 561 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 562 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 563 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 564 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 565 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 566 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 567 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 568 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 569 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 570 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85118 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41947 Hartree a.u. n-l pseudopotential energy = 4.51490 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.613919E+00 0.988474E+00 0.970388E+00 H -0.243242E+00 -0.437846E+00 -0.143633E+01 O -0.330919E+00 -0.511190E+00 0.416424E+00 ATOMIC_VELOCITIES H 0.109346E-04 -0.322850E-05 -0.852113E-05 H -0.490928E-05 -0.726950E-05 0.856341E-07 O -0.379585E-06 0.661360E-06 0.531424E-06 Forces acting on atoms (au): H -0.748957E-05 -0.365972E-05 0.146669E-04 H -0.850039E-06 0.707054E-05 0.315491E-04 O -0.710914E-04 0.577917E-05 0.383355E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0036 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 570 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.785 sec. 571 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 572 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 573 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 574 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 575 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 576 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 577 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 578 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 579 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 580 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 581 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 582 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 583 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 584 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 585 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 586 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 587 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 588 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 589 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 590 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 591 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 592 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 593 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 594 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 595 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 596 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 597 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 598 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 599 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 600 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85120 Hartree a.u. electrostatic energy = -22.94662 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41949 Hartree a.u. n-l pseudopotential energy = 4.51490 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.614901E+00 0.988182E+00 0.969610E+00 H -0.243679E+00 -0.438491E+00 -0.143632E+01 O -0.330953E+00 -0.511131E+00 0.416472E+00 ATOMIC_VELOCITIES H 0.109289E-04 -0.319934E-05 -0.868308E-05 H -0.482244E-05 -0.710335E-05 0.102772E-06 O -0.384696E-06 0.649055E-06 0.540548E-06 Forces acting on atoms (au): H -0.295858E-05 0.374040E-05 0.255906E-04 H -0.445403E-05 0.890453E-06 0.199944E-04 O -0.747177E-04 0.449663E-07 0.386708E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0036 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 600 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.787 sec. 601 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 602 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 603 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 604 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 605 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 606 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 607 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 608 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 609 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 610 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 611 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 612 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 613 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 614 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 615 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 616 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 617 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 618 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 619 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 620 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 621 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 622 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 623 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 624 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 625 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 626 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 627 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 628 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 629 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 630 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85120 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41949 Hartree a.u. n-l pseudopotential energy = 4.51490 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.615887E+00 0.987900E+00 0.968835E+00 H -0.244114E+00 -0.439131E+00 -0.143632E+01 O -0.330988E+00 -0.511073E+00 0.416521E+00 ATOMIC_VELOCITIES H 0.109716E-04 -0.308555E-05 -0.853254E-05 H -0.487026E-05 -0.715829E-05 -0.614237E-07 O -0.384375E-06 0.645348E-06 0.541408E-06 Forces acting on atoms (au): H -0.484684E-05 0.797521E-06 0.275958E-04 H -0.617613E-05 -0.179088E-05 0.226693E-04 O -0.674082E-04 0.108374E-04 0.377184E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0036 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 630 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.815 sec. 631 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 632 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 633 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 634 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 635 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 636 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 637 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 638 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 639 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 640 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 641 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 642 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 643 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 644 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 645 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 646 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 647 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 648 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 649 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 650 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 651 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 652 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 653 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 654 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 655 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 656 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 657 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 658 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 659 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 660 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85120 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.616872E+00 0.987621E+00 0.968074E+00 H -0.244557E+00 -0.439781E+00 -0.143632E+01 O -0.331022E+00 -0.511014E+00 0.416569E+00 ATOMIC_VELOCITIES H 0.109018E-04 -0.314834E-05 -0.836524E-05 H -0.496949E-05 -0.728922E-05 -0.402212E-07 O -0.373728E-06 0.657552E-06 0.529532E-06 Forces acting on atoms (au): H -0.615982E-05 -0.133523E-05 0.269446E-04 H -0.635873E-05 -0.205756E-05 0.250153E-04 O -0.646801E-04 0.147575E-04 0.373963E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0037 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 660 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.790 sec. 661 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 662 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 663 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 664 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 665 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 666 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 667 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 668 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 669 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 670 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 671 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 672 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 673 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 674 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 675 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 676 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 677 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 678 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 679 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 680 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 681 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 682 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 683 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 684 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 685 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 686 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 687 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 688 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 689 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 690 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.617850E+00 0.987334E+00 0.967328E+00 H -0.245008E+00 -0.440443E+00 -0.143633E+01 O -0.331055E+00 -0.510954E+00 0.416616E+00 ATOMIC_VELOCITIES H 0.108292E-04 -0.321778E-05 -0.822475E-05 H -0.505679E-05 -0.740270E-05 -0.764498E-08 O -0.363653E-06 0.669076E-06 0.518629E-06 Forces acting on atoms (au): H -0.529536E-05 -0.371072E-07 0.263417E-04 H -0.574062E-05 -0.118145E-05 0.237838E-04 O -0.654100E-04 0.130838E-04 0.374734E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0037 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 690 0.00000 0.0 0.0 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 writing restart file: .//cp_91.save restart file written in 0.813 sec. in while: event_index 5 ======================================== EMPLOY RULES: CURRENT_NFI= 691 event_index= 5 event_step== 691 ======================================== RULE EVENT: ion_temperature NOSE RULE EVENT: tempw 150.000000000000 in while after: event_index 6 691 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 0.0000 0.0000 692 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0001 -0.0001 693 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0001 -0.0004 694 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0002 -0.0009 695 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0002 -0.0014 696 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0003 -0.0022 697 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0003 -0.0030 698 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0004 -0.0040 699 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0004 -0.0052 700 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0005 -0.0065 701 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0005 -0.0079 702 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0095 703 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0112 704 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0006 -0.0131 705 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0007 -0.0151 706 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0007 -0.0173 707 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0008 -0.0196 708 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0008 -0.0220 709 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0009 -0.0246 710 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0009 -0.0273 711 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0010 -0.0302 712 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0010 -0.0332 713 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0011 -0.0364 714 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0011 -0.0397 715 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0012 -0.0432 716 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0012 -0.0468 717 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0013 -0.0505 718 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0013 -0.0544 719 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0014 -0.0584 * Physical Quantities at step: 720 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.618841E+00 0.987038E+00 0.966579E+00 H -0.245475E+00 -0.441125E+00 -0.143633E+01 O -0.331088E+00 -0.510893E+00 0.416663E+00 ATOMIC_VELOCITIES H 0.114106E-04 -0.341383E-05 -0.858548E-05 H -0.539863E-05 -0.789192E-05 -0.195411E-07 O -0.378749E-06 0.712247E-06 0.542104E-06 Forces acting on atoms (au): H -0.105169E-04 0.266776E-05 0.299317E-04 H -0.204909E-05 0.415286E-05 0.237514E-04 O -0.631525E-04 0.102509E-04 0.373482E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.03 0.0037 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 720 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0014 -0.0626 writing restart file: .//cp_91.save restart file written in 0.790 sec. 721 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0015 -0.0669 722 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0015 -0.0714 723 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0016 -0.0760 724 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0016 -0.0807 725 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0017 -0.0856 726 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0017 -0.0906 727 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.0958 728 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.1011 729 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0018 -0.1066 730 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0019 -0.1122 731 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0019 -0.1180 732 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0020 -0.1239 733 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0020 -0.1299 734 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0021 -0.1361 735 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0021 -0.1424 736 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0022 -0.1489 737 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0022 -0.1555 738 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0023 -0.1623 739 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0023 -0.1692 740 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0024 -0.1762 741 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0024 -0.1834 742 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0025 -0.1907 743 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0025 -0.1982 744 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0026 -0.2058 745 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0026 -0.2136 746 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0027 -0.2215 747 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0027 -0.2296 748 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0028 -0.2378 749 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0028 -0.2461 * Physical Quantities at step: 750 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.619933E+00 0.986710E+00 0.965760E+00 H -0.245992E+00 -0.441882E+00 -0.143633E+01 O -0.331124E+00 -0.510824E+00 0.416715E+00 ATOMIC_VELOCITIES H 0.129916E-04 -0.390281E-05 -0.971939E-05 H -0.615343E-05 -0.901704E-05 -0.147194E-07 O -0.430797E-06 0.813933E-06 0.613235E-06 Forces acting on atoms (au): H -0.316454E-04 0.940098E-05 0.459461E-04 H 0.921006E-05 0.206674E-04 0.250464E-04 O -0.546924E-04 0.143518E-05 0.369153E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.04 0.0038 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 750 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2546 writing restart file: .//cp_91.save restart file written in 1.032 sec. 751 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2632 752 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0029 -0.2720 753 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0030 -0.2809 754 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0030 -0.2900 755 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0031 -0.2992 756 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0031 -0.3086 757 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0032 -0.3180 758 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0032 -0.3277 759 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0033 -0.3375 760 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0033 -0.3474 761 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0034 -0.3575 762 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0034 -0.3677 763 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0035 -0.3780 764 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0035 -0.3885 765 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0036 -0.3992 766 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0036 -0.4100 767 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0037 -0.4209 768 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0037 -0.4320 769 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0038 -0.4432 770 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0038 -0.4546 771 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0039 -0.4661 772 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0039 -0.4777 773 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0040 -0.4895 774 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0040 -0.5014 775 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5135 776 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5258 777 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0041 -0.5381 778 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0042 -0.5506 779 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0042 -0.5633 * Physical Quantities at step: 780 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.621205E+00 0.986327E+00 0.964810E+00 H -0.246592E+00 -0.442765E+00 -0.143633E+01 O -0.331167E+00 -0.510745E+00 0.416775E+00 ATOMIC_VELOCITIES H 0.154339E-04 -0.468300E-05 -0.114971E-04 H -0.723941E-05 -0.106894E-04 0.412278E-08 O -0.516240E-06 0.968438E-06 0.724042E-06 Forces acting on atoms (au): H -0.663878E-04 0.206235E-04 0.730274E-04 H 0.266163E-04 0.467739E-04 0.261607E-04 O -0.414579E-04 -0.137471E-04 0.362633E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.05 0.0038 2 0.01 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 780 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0043 -0.5761 writing restart file: .//cp_91.save restart file written in 1.276 sec. 781 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0043 -0.5890 782 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0044 -0.6021 783 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0044 -0.6154 784 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0045 -0.6287 785 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0045 -0.6423 786 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0046 -0.6559 787 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0046 -0.6697 788 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0047 -0.6837 789 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0047 -0.6978 790 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0048 -0.7120 791 0.00000 0.0 0.1 -17.20325 -17.20325 -17.20325 -17.20325 0.0000 0.0000 -0.0048 -0.7264 792 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20325 0.0000 0.0000 -0.0049 -0.7409 793 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20325 0.0000 0.0000 -0.0049 -0.7556 794 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0050 -0.7704 795 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0050 -0.7854 796 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0051 -0.8005 797 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0051 -0.8157 798 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8311 799 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8466 800 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0052 -0.8623 801 0.00000 0.0 0.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0053 -0.8781 802 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0053 -0.8941 803 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0054 -0.9102 804 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0054 -0.9265 805 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0055 -0.9429 806 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0055 -0.9594 807 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0056 -0.9761 808 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0056 -0.9929 809 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0057 -1.0099 * Physical Quantities at step: 810 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94663 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41947 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.622745E+00 0.985856E+00 0.963667E+00 H -0.247307E+00 -0.443828E+00 -0.143633E+01 O -0.331219E+00 -0.510648E+00 0.416847E+00 ATOMIC_VELOCITIES H 0.189959E-04 -0.583868E-05 -0.140645E-04 H -0.874325E-05 -0.130794E-04 0.200842E-07 O -0.645905E-06 0.119181E-05 0.884778E-06 Forces acting on atoms (au): H -0.117237E-03 0.376813E-04 0.112942E-03 H 0.508657E-04 0.840410E-04 0.277524E-04 O -0.219369E-04 -0.356538E-04 0.352542E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.08 0.0039 2 0.01 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 810 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0057 -1.0270 writing restart file: .//cp_91.save restart file written in 0.826 sec. 811 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0058 -1.0442 812 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0058 -1.0617 813 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0059 -1.0792 814 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0059 -1.0969 815 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0060 -1.1147 816 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0060 -1.1327 817 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0061 -1.1508 818 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0061 -1.1691 819 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0062 -1.1875 820 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0062 -1.2060 821 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0063 -1.2247 822 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0063 -1.2436 823 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.2626 824 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.2817 825 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0064 -1.3010 826 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0065 -1.3204 827 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0065 -1.3399 828 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0066 -1.3596 829 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0066 -1.3795 830 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0067 -1.3995 831 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0067 -1.4196 832 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0068 -1.4399 833 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0068 -1.4603 834 0.00000 0.0 0.2 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0069 -1.4809 835 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0069 -1.5016 836 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0070 -1.5224 837 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0070 -1.5434 838 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0071 -1.5645 839 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0071 -1.5858 * Physical Quantities at step: 840 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94664 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41947 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.624676E+00 0.985258E+00 0.962243E+00 H -0.248185E+00 -0.445151E+00 -0.143633E+01 O -0.331285E+00 -0.510527E+00 0.416937E+00 ATOMIC_VELOCITIES H 0.242998E-04 -0.758546E-05 -0.178300E-04 H -0.109004E-04 -0.165559E-04 0.129899E-07 O -0.844143E-06 0.152087E-05 0.112244E-05 Forces acting on atoms (au): H -0.192629E-03 0.632173E-04 0.171176E-03 H 0.846620E-04 0.139279E-03 0.296961E-04 O 0.821370E-05 -0.678459E-04 0.334727E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.13 0.0040 2 0.01 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 840 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0072 -1.6073 writing restart file: .//cp_91.save restart file written in 0.785 sec. 841 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0072 -1.6288 842 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0073 -1.6505 843 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0073 -1.6724 844 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0074 -1.6944 845 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0074 -1.7165 846 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7388 847 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7613 848 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0075 -1.7838 849 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0076 -1.8065 850 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0076 -1.8294 851 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0077 -1.8524 852 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0077 -1.8756 853 0.00000 0.0 0.3 -17.20326 -17.20326 -17.20326 -17.20326 0.0000 0.0000 -0.0078 -1.8989 854 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0078 -1.9223 855 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0079 -1.9459 856 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0079 -1.9696 857 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0080 -1.9935 858 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0080 -2.0175 859 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0081 -2.0416 860 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0081 -2.0659 861 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0082 -2.0904 862 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0082 -2.1149 863 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0083 -2.1397 864 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0083 -2.1645 865 0.00000 0.0 0.4 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0084 -2.1896 866 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0084 -2.2147 867 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0085 -2.2400 868 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0085 -2.2655 869 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.2911 * Physical Quantities at step: 870 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85119 Hartree a.u. electrostatic energy = -22.94664 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41946 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.627206E+00 0.984460E+00 0.960399E+00 H -0.249302E+00 -0.446864E+00 -0.143632E+01 O -0.331374E+00 -0.510369E+00 0.417052E+00 ATOMIC_VELOCITIES H 0.325692E-04 -0.103791E-04 -0.235853E-04 H -0.141384E-04 -0.219288E-04 0.903687E-07 O -0.116111E-05 0.203536E-05 0.148015E-05 Forces acting on atoms (au): H -0.308654E-03 0.102741E-03 0.260013E-03 H 0.135301E-03 0.219871E-03 0.354524E-04 O 0.552282E-04 -0.115613E-03 0.309450E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.23 0.0041 2 0.02 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 870 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.3168 writing restart file: .//cp_91.save restart file written in 0.826 sec. 871 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0086 -2.3427 872 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0087 -2.3687 873 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0087 -2.3948 874 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0088 -2.4211 875 0.00000 0.0 0.5 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0088 -2.4476 876 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0089 -2.4742 877 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0089 -2.5009 878 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0090 -2.5278 879 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0090 -2.5548 880 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0091 -2.5820 881 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0091 -2.6093 882 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0092 -2.6368 883 0.00000 0.0 0.6 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0092 -2.6644 884 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0093 -2.6921 885 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0093 -2.7200 886 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0094 -2.7480 887 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0094 -2.7762 888 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0095 -2.8045 889 0.00000 0.0 0.7 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0095 -2.8329 890 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0096 -2.8615 891 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0096 -2.8903 892 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9192 893 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9482 894 0.00000 0.0 0.8 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0097 -2.9774 895 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0098 -3.0067 896 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0098 -3.0361 897 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0099 -3.0657 898 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0099 -3.0955 899 0.00000 0.0 0.9 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0100 -3.1254 * Physical Quantities at step: 900 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85118 Hartree a.u. electrostatic energy = -22.94665 Hartree a.u. esr = 0.12299 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41946 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.630699E+00 0.983331E+00 0.957892E+00 H -0.250785E+00 -0.449203E+00 -0.143631E+01 O -0.331501E+00 -0.510150E+00 0.417209E+00 ATOMIC_VELOCITIES H 0.462724E-04 -0.151599E-04 -0.329133E-04 H -0.192470E-04 -0.308372E-04 0.263454E-06 O -0.170256E-05 0.289776E-05 0.205689E-05 Forces acting on atoms (au): H -0.497859E-03 0.168876E-03 0.402061E-03 H 0.214258E-03 0.350496E-03 0.390300E-04 O 0.133992E-03 -0.193250E-03 0.276445E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.46 0.0044 2 0.05 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 900 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0100 -3.1554 writing restart file: .//cp_91.save restart file written in 0.804 sec. 901 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0101 -3.1856 902 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0101 -3.2159 903 0.00000 0.0 1.0 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0102 -3.2463 904 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0102 -3.2769 905 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0103 -3.3077 906 0.00000 0.0 1.1 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0103 -3.3386 907 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20326 0.0000 0.0000 -0.0104 -3.3696 908 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0104 -3.4008 909 0.00000 0.0 1.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0105 -3.4321 910 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0105 -3.4635 911 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0106 -3.4951 912 0.00000 0.0 1.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0106 -3.5269 913 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.5588 914 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.5908 915 0.00000 0.0 1.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0107 -3.6230 916 0.00000 0.0 1.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0108 -3.6553 917 0.00000 0.0 1.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0108 -3.6877 918 0.00000 0.0 1.6 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0109 -3.7203 919 0.00000 0.0 1.6 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0109 -3.7531 920 0.00000 0.0 1.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0110 -3.7860 921 0.00000 0.0 1.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0110 -3.8190 922 0.00000 0.0 1.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0111 -3.8522 923 0.00000 0.0 1.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0111 -3.8855 924 0.00000 0.0 1.9 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0112 -3.9189 925 0.00000 0.0 1.9 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0112 -3.9525 926 0.00000 0.0 2.0 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0113 -3.9863 927 0.00000 0.0 2.0 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0113 -4.0201 928 0.00000 0.0 2.1 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0114 -4.0542 929 0.00000 0.0 2.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0114 -4.0883 * Physical Quantities at step: 930 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85118 Hartree a.u. electrostatic energy = -22.94665 Hartree a.u. esr = 0.12299 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41945 Hartree a.u. n-l pseudopotential energy = 4.51489 Hartree a.u. exchange-correlation energy = -4.20323 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.635850E+00 0.981613E+00 0.954272E+00 H -0.252868E+00 -0.452619E+00 -0.143627E+01 O -0.331694E+00 -0.509827E+00 0.417435E+00 ATOMIC_VELOCITIES H 0.706816E-04 -0.239899E-04 -0.491351E-04 H -0.278279E-04 -0.466804E-04 0.492100E-06 O -0.269972E-05 0.445213E-05 0.306444E-05 Forces acting on atoms (au): H -0.828693E-03 0.288084E-03 0.644119E-03 H 0.345295E-03 0.577735E-03 0.471082E-04 O 0.276513E-03 -0.329995E-03 0.215554E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.06 0.0047 2 0.11 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 930 0.00000 0.0 2.2 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0115 -4.1226 writing restart file: .//cp_91.save restart file written in 0.824 sec. 931 0.00000 0.0 2.3 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0115 -4.1571 932 0.00000 0.0 2.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.1917 933 0.00000 0.0 2.4 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.2264 934 0.00000 0.0 2.5 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0116 -4.2613 935 0.00000 0.0 2.6 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0117 -4.2963 936 0.00000 0.0 2.7 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0117 -4.3314 937 0.00000 0.0 2.8 -17.20326 -17.20326 -17.20325 -17.20327 0.0000 0.0000 -0.0118 -4.3667 938 0.00000 0.0 2.9 -17.20326 -17.20326 -17.20325 -17.20328 0.0000 0.0000 -0.0118 -4.4022 939 0.00000 0.0 3.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0119 -4.4377 940 0.00000 0.0 3.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0119 -4.4735 941 0.00000 0.0 3.2 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0120 -4.5093 942 0.00000 0.0 3.3 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0120 -4.5453 943 0.00000 0.0 3.4 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0121 -4.5815 944 0.00000 0.0 3.5 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0121 -4.6177 945 0.00000 0.0 3.6 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0122 -4.6542 946 0.00000 0.0 3.7 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0122 -4.6907 947 0.00000 0.0 3.8 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0123 -4.7274 948 0.00000 0.0 4.0 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0123 -4.7643 949 0.00000 0.0 4.1 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8013 950 0.00000 0.0 4.3 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8384 951 0.00000 0.0 4.4 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0124 -4.8756 952 0.00000 0.0 4.6 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0125 -4.9130 953 0.00000 0.0 4.7 -17.20326 -17.20326 -17.20324 -17.20328 0.0000 0.0000 -0.0125 -4.9506 954 0.00000 0.0 4.9 -17.20326 -17.20326 -17.20324 -17.20329 0.0000 0.0000 -0.0126 -4.9883 955 0.00000 0.0 5.1 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0126 -5.0261 956 0.00000 0.0 5.3 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0127 -5.0640 957 0.00000 0.0 5.5 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0127 -5.1021 958 0.00000 0.0 5.7 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0128 -5.1404 959 0.00000 0.0 5.9 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0128 -5.1788 * Physical Quantities at step: 960 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.85117 Hartree a.u. electrostatic energy = -22.94667 Hartree a.u. esr = 0.12298 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41941 Hartree a.u. n-l pseudopotential energy = 4.51488 Hartree a.u. exchange-correlation energy = -4.20322 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.644088E+00 0.978751E+00 0.948626E+00 H -0.255997E+00 -0.458036E+00 -0.143621E+01 O -0.332016E+00 -0.509305E+00 0.417787E+00 ATOMIC_VELOCITIES H 0.117858E-03 -0.417935E-04 -0.797494E-04 H -0.432835E-04 -0.772272E-04 0.111268E-05 O -0.469806E-05 0.749814E-05 0.495401E-05 Forces acting on atoms (au): H -0.145626E-02 0.520755E-03 0.108955E-02 H 0.578829E-03 0.100608E-02 0.655137E-04 O 0.557881E-03 -0.589655E-03 0.103025E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.89 0.0054 2 0.32 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 960 0.00000 0.0 6.1 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0129 -5.2173 writing restart file: .//cp_91.save restart file written in 0.800 sec. 961 0.00000 0.0 6.3 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0129 -5.2559 962 0.00000 0.0 6.6 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0130 -5.2947 963 0.00000 0.0 6.8 -17.20326 -17.20326 -17.20323 -17.20329 0.0000 0.0000 -0.0130 -5.3336 964 0.00000 0.0 7.1 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0130 -5.3727 965 0.00000 0.0 7.3 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0131 -5.4119 966 0.00000 0.0 7.6 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0131 -5.4513 967 0.00000 0.0 7.9 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0132 -5.4907 968 0.00000 0.0 8.2 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0132 -5.5303 969 0.00000 0.0 8.6 -17.20326 -17.20326 -17.20322 -17.20330 0.0000 0.0000 -0.0133 -5.5701 970 0.00000 0.0 8.9 -17.20326 -17.20326 -17.20321 -17.20330 0.0000 0.0000 -0.0133 -5.6100 971 0.00000 0.0 9.2 -17.20326 -17.20326 -17.20321 -17.20330 0.0000 0.0000 -0.0134 -5.6500 972 0.00000 0.0 9.6 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0134 -5.6901 973 0.00000 0.0 10.0 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0135 -5.7304 974 0.00000 0.0 10.4 -17.20326 -17.20326 -17.20321 -17.20331 0.0000 0.0000 -0.0135 -5.7709 975 0.00000 0.0 10.8 -17.20326 -17.20326 -17.20320 -17.20331 0.0000 0.0000 -0.0135 -5.8114 976 0.00000 0.0 11.3 -17.20326 -17.20326 -17.20320 -17.20331 0.0000 0.0000 -0.0136 -5.8521 977 0.00000 0.0 11.8 -17.20325 -17.20325 -17.20320 -17.20331 0.0000 0.0000 -0.0136 -5.8929 978 0.00000 0.0 12.2 -17.20325 -17.20325 -17.20320 -17.20332 0.0000 0.0000 -0.0137 -5.9339 979 0.00000 0.0 12.8 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0137 -5.9750 980 0.00000 0.0 13.3 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0138 -6.0162 981 0.00000 0.0 13.9 -17.20325 -17.20325 -17.20319 -17.20332 0.0000 0.0000 -0.0138 -6.0576 982 0.00000 0.0 14.4 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0138 -6.0990 983 0.00000 0.0 15.1 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0139 -6.1406 984 0.00000 0.0 15.7 -17.20325 -17.20325 -17.20318 -17.20333 0.0000 0.0000 -0.0139 -6.1824 985 0.00000 0.0 16.4 -17.20325 -17.20325 -17.20317 -17.20333 0.0000 0.0000 -0.0140 -6.2243 986 0.00000 0.0 17.1 -17.20325 -17.20325 -17.20317 -17.20334 0.0000 0.0000 -0.0140 -6.2663 987 0.00000 0.0 17.9 -17.20325 -17.20325 -17.20317 -17.20334 0.0000 0.0000 -0.0141 -6.3084 988 0.00000 0.0 18.7 -17.20325 -17.20325 -17.20316 -17.20334 0.0000 0.0000 -0.0141 -6.3506 989 0.00001 0.0 19.5 -17.20325 -17.20325 -17.20316 -17.20334 0.0000 0.0000 -0.0141 -6.3930 * Physical Quantities at step: 990 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20325 Hartree a.u. kinetic energy = 7.85112 Hartree a.u. electrostatic energy = -22.94670 Hartree a.u. esr = 0.12296 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41933 Hartree a.u. n-l pseudopotential energy = 4.51486 Hartree a.u. exchange-correlation energy = -4.20321 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.658585E+00 0.973456E+00 0.938968E+00 H -0.261084E+00 -0.467503E+00 -0.143604E+01 O -0.332609E+00 -0.508375E+00 0.418385E+00 ATOMIC_VELOCITIES H 0.217098E-03 -0.814090E-04 -0.142845E-03 H -0.731913E-04 -0.141454E-03 0.304419E-05 O -0.906593E-05 0.140401E-04 0.880726E-05 Forces acting on atoms (au): H -0.275698E-02 0.101504E-02 0.198219E-02 H 0.102745E-02 0.188637E-02 0.964199E-04 O 0.117182E-02 -0.112204E-02 -0.108567E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 9.63 0.0069 2 1.10 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 990 0.00001 0.0 20.3 -17.20325 -17.20325 -17.20315 -17.20335 0.0000 0.0000 -0.0142 -6.4355 writing restart file: .//cp_91.save restart file written in 0.819 sec. 991 0.00001 0.0 21.3 -17.20325 -17.20325 -17.20315 -17.20335 0.0000 0.0000 -0.0142 -6.4781 992 0.00001 0.0 22.2 -17.20325 -17.20325 -17.20314 -17.20335 0.0000 0.0000 -0.0143 -6.5209 993 0.00001 0.0 23.2 -17.20325 -17.20325 -17.20314 -17.20336 0.0000 0.0000 -0.0143 -6.5638 994 0.00001 0.0 24.3 -17.20325 -17.20325 -17.20313 -17.20336 0.0000 0.0000 -0.0144 -6.6068 995 0.00001 0.0 25.4 -17.20325 -17.20325 -17.20312 -17.20336 0.0000 0.0000 -0.0144 -6.6499 996 0.00001 0.0 26.6 -17.20324 -17.20324 -17.20312 -17.20337 0.0000 0.0000 -0.0144 -6.6931 997 0.00001 0.0 27.8 -17.20324 -17.20324 -17.20311 -17.20337 0.0000 0.0000 -0.0145 -6.7365 998 0.00001 0.0 29.1 -17.20324 -17.20324 -17.20310 -17.20338 0.0000 0.0000 -0.0145 -6.7800 999 0.00001 0.0 30.4 -17.20324 -17.20324 -17.20310 -17.20338 0.0000 0.0000 -0.0145 -6.8235 1000 0.00001 0.0 31.9 -17.20324 -17.20324 -17.20309 -17.20339 0.0000 0.0000 -0.0146 -6.8672 1001 0.00001 0.0 33.4 -17.20324 -17.20324 -17.20308 -17.20339 0.0000 0.0000 -0.0146 -6.9111 1002 0.00001 0.0 35.0 -17.20324 -17.20324 -17.20307 -17.20340 0.0000 0.0000 -0.0147 -6.9550 1003 0.00001 0.0 36.6 -17.20324 -17.20324 -17.20306 -17.20340 0.0000 0.0000 -0.0147 -6.9990 1004 0.00001 0.0 38.4 -17.20324 -17.20324 -17.20305 -17.20341 0.0000 0.0000 -0.0147 -7.0432 1005 0.00001 0.0 40.2 -17.20323 -17.20323 -17.20304 -17.20341 0.0000 0.0000 -0.0148 -7.0874 1006 0.00001 0.0 42.2 -17.20323 -17.20323 -17.20303 -17.20342 0.0000 0.0000 -0.0148 -7.1318 1007 0.00001 0.0 44.2 -17.20323 -17.20323 -17.20302 -17.20343 0.0000 0.0000 -0.0148 -7.1762 1008 0.00001 0.0 46.4 -17.20323 -17.20323 -17.20301 -17.20343 0.0000 0.0000 -0.0149 -7.2208 1009 0.00001 0.0 48.6 -17.20323 -17.20323 -17.20300 -17.20344 0.0000 0.0000 -0.0149 -7.2655 1010 0.00001 0.0 51.0 -17.20323 -17.20323 -17.20298 -17.20345 0.0000 0.0000 -0.0149 -7.3102 1011 0.00001 0.0 53.5 -17.20322 -17.20322 -17.20297 -17.20345 0.0000 0.0000 -0.0150 -7.3551 1012 0.00001 0.0 56.2 -17.20322 -17.20322 -17.20296 -17.20346 0.0000 0.0000 -0.0150 -7.4000 1013 0.00001 0.0 59.0 -17.20322 -17.20322 -17.20294 -17.20347 0.0000 0.0000 -0.0150 -7.4451 1014 0.00002 0.0 61.9 -17.20322 -17.20322 -17.20292 -17.20348 0.0000 0.0000 -0.0151 -7.4902 1015 0.00002 0.0 65.0 -17.20322 -17.20322 -17.20291 -17.20349 0.0000 0.0000 -0.0151 -7.5354 1016 0.00002 0.0 68.3 -17.20321 -17.20321 -17.20289 -17.20350 0.0000 0.0000 -0.0151 -7.5807 1017 0.00002 0.0 71.7 -17.20321 -17.20321 -17.20287 -17.20351 0.0000 0.0000 -0.0151 -7.6261 1018 0.00002 0.0 75.3 -17.20321 -17.20321 -17.20285 -17.20352 0.0000 0.0000 -0.0152 -7.6715 1019 0.00002 0.0 79.2 -17.20320 -17.20320 -17.20283 -17.20353 0.0000 0.0000 -0.0152 -7.7170 * Physical Quantities at step: 1020 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20320 Hartree a.u. kinetic energy = 7.85097 Hartree a.u. electrostatic energy = -22.94678 Hartree a.u. esr = 0.12287 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41904 Hartree a.u. n-l pseudopotential energy = 4.51479 Hartree a.u. exchange-correlation energy = -4.20315 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.686793E+00 0.962437E+00 0.920659E+00 H -0.270089E+00 -0.485869E+00 -0.143554E+01 O -0.333818E+00 -0.506524E+00 0.419507E+00 ATOMIC_VELOCITIES H 0.440097E-03 -0.178245E-03 -0.282979E-03 H -0.134213E-03 -0.286775E-03 0.924284E-05 O -0.192703E-04 0.292956E-04 0.172450E-04 Forces acting on atoms (au): H -0.568477E-02 0.214783E-02 0.391353E-02 H 0.194540E-02 0.384367E-02 0.159778E-03 O 0.265275E-02 -0.226739E-02 -0.561063E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 39.25 0.0111 2 4.69 0.0001 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1020 0.00002 0.0 83.2 -17.20320 -17.20320 -17.20280 -17.20354 0.0000 0.0000 -0.0152 -7.7626 writing restart file: .//cp_91.save restart file written in 0.833 sec. 1021 0.00002 0.0 87.4 -17.20320 -17.20320 -17.20278 -17.20356 0.0000 0.0000 -0.0152 -7.8083 1022 0.00002 0.0 91.9 -17.20319 -17.20319 -17.20276 -17.20357 0.0000 0.0000 -0.0152 -7.8540 1023 0.00002 0.0 96.6 -17.20319 -17.20319 -17.20273 -17.20358 0.0000 0.0000 -0.0153 -7.8998 1024 0.00002 0.0 101.5 -17.20318 -17.20318 -17.20270 -17.20360 0.0000 0.0000 -0.0153 -7.9456 1025 0.00003 0.0 106.8 -17.20318 -17.20318 -17.20267 -17.20361 0.0000 0.0000 -0.0153 -7.9914 1026 0.00003 0.0 112.3 -17.20318 -17.20318 -17.20264 -17.20363 0.0000 0.0000 -0.0153 -8.0373 1027 0.00003 0.0 118.0 -17.20317 -17.20317 -17.20261 -17.20364 0.0000 0.0000 -0.0153 -8.0833 1028 0.00003 0.0 124.1 -17.20317 -17.20317 -17.20258 -17.20366 0.0000 0.0000 -0.0153 -8.1292 1029 0.00003 0.0 130.5 -17.20316 -17.20316 -17.20254 -17.20368 0.0000 0.0000 -0.0153 -8.1752 1030 0.00003 0.0 137.3 -17.20315 -17.20315 -17.20250 -17.20370 0.0000 0.0000 -0.0153 -8.2213 1031 0.00004 0.0 144.4 -17.20315 -17.20315 -17.20246 -17.20372 0.0000 0.0000 -0.0153 -8.2673 1032 0.00004 0.0 151.8 -17.20314 -17.20314 -17.20242 -17.20374 0.0000 0.0000 -0.0153 -8.3133 1033 0.00004 0.0 159.7 -17.20313 -17.20313 -17.20238 -17.20376 0.0000 0.0000 -0.0153 -8.3593 1034 0.00004 0.0 167.9 -17.20313 -17.20313 -17.20233 -17.20378 0.0000 0.0000 -0.0153 -8.4054 1035 0.00004 0.0 176.6 -17.20312 -17.20312 -17.20228 -17.20381 0.0000 0.0000 -0.0153 -8.4514 1036 0.00005 0.0 185.7 -17.20311 -17.20311 -17.20223 -17.20383 0.0000 0.0000 -0.0153 -8.4973 1037 0.00005 0.0 195.3 -17.20310 -17.20310 -17.20218 -17.20386 0.0000 0.0000 -0.0153 -8.5433 1038 0.00005 0.0 205.3 -17.20309 -17.20309 -17.20212 -17.20389 0.0000 0.0000 -0.0153 -8.5892 1039 0.00005 0.0 215.8 -17.20309 -17.20309 -17.20206 -17.20392 0.0000 0.0000 -0.0153 -8.6350 1040 0.00006 0.0 226.8 -17.20308 -17.20308 -17.20200 -17.20395 0.0000 0.0000 -0.0152 -8.6808 1041 0.00006 0.0 238.4 -17.20306 -17.20306 -17.20193 -17.20398 0.0000 0.0000 -0.0152 -8.7265 1042 0.00006 0.0 250.4 -17.20305 -17.20305 -17.20186 -17.20402 0.0000 0.0000 -0.0152 -8.7722 1043 0.00006 0.0 263.1 -17.20304 -17.20304 -17.20179 -17.20406 0.0000 0.0000 -0.0152 -8.8177 1044 0.00007 0.0 276.3 -17.20303 -17.20303 -17.20172 -17.20409 0.0000 0.0000 -0.0151 -8.8631 1045 0.00007 0.0 290.1 -17.20302 -17.20302 -17.20164 -17.20413 0.0000 0.0000 -0.0151 -8.9084 1046 0.00007 0.0 304.5 -17.20300 -17.20300 -17.20156 -17.20418 0.0000 0.0000 -0.0150 -8.9536 1047 0.00008 0.0 319.5 -17.20299 -17.20299 -17.20147 -17.20422 0.0000 0.0000 -0.0150 -8.9986 1048 0.00008 0.0 335.1 -17.20297 -17.20297 -17.20138 -17.20427 0.0000 0.0000 -0.0149 -9.0434 1049 0.00009 0.0 351.3 -17.20296 -17.20296 -17.20129 -17.20432 0.0000 0.0000 -0.0149 -9.0881 * Physical Quantities at step: 1050 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20294 Hartree a.u. kinetic energy = 7.85030 Hartree a.u. electrostatic energy = -22.94708 Hartree a.u. esr = 0.12247 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41777 Hartree a.u. n-l pseudopotential energy = 4.51446 Hartree a.u. exchange-correlation energy = -4.20285 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.25 -8.60 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.745547E+00 0.937105E+00 0.883104E+00 H -0.286953E+00 -0.524383E+00 -0.143392E+01 O -0.336457E+00 -0.502502E+00 0.421770E+00 ATOMIC_VELOCITIES H 0.917096E-03 -0.418641E-03 -0.585635E-03 H -0.250638E-03 -0.605760E-03 0.314149E-04 O -0.419859E-04 0.645358E-04 0.349151E-04 Forces acting on atoms (au): H -0.123226E-01 0.471619E-02 0.808570E-02 H 0.378800E-02 0.821922E-02 0.318950E-03 O 0.646549E-02 -0.457480E-02 -0.160059E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 173.11 0.0250 2 21.94 0.0002 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1050 0.00009 0.0 368.2 -17.20294 -17.20294 -17.20119 -17.20437 0.0000 0.0000 -0.0148 -9.1326 writing restart file: .//cp_91.save restart file written in 0.818 sec. 1051 0.00009 0.0 385.6 -17.20293 -17.20293 -17.20109 -17.20442 0.0000 0.0000 -0.0147 -9.1769 1052 0.00010 0.0 403.8 -17.20291 -17.20291 -17.20099 -17.20448 0.0000 0.0000 -0.0146 -9.2209 1053 0.00010 0.0 422.5 -17.20289 -17.20289 -17.20088 -17.20454 0.0000 0.0000 -0.0146 -9.2647 1054 0.00011 0.0 441.9 -17.20287 -17.20287 -17.20077 -17.20460 0.0000 0.0000 -0.0145 -9.3083 1055 0.00011 0.0 461.8 -17.20285 -17.20285 -17.20066 -17.20467 0.0000 0.0000 -0.0144 -9.3515 1056 0.00012 0.0 482.3 -17.20283 -17.20283 -17.20054 -17.20473 0.0000 0.0000 -0.0143 -9.3945 1057 0.00013 0.0 503.4 -17.20281 -17.20281 -17.20042 -17.20481 0.0000 0.0000 -0.0142 -9.4372 1058 0.00013 0.0 525.0 -17.20279 -17.20279 -17.20029 -17.20488 0.0000 0.0000 -0.0140 -9.4795 1059 0.00014 0.0 547.1 -17.20276 -17.20276 -17.20016 -17.20496 0.0000 0.0000 -0.0139 -9.5214 1060 0.00015 0.0 569.6 -17.20274 -17.20274 -17.20003 -17.20504 0.0000 0.0000 -0.0138 -9.5630 1061 0.00015 0.0 592.6 -17.20271 -17.20271 -17.19990 -17.20513 0.0000 0.0000 -0.0137 -9.6041 1062 0.00016 0.0 615.8 -17.20269 -17.20269 -17.19976 -17.20522 0.0000 0.0000 -0.0135 -9.6449 1063 0.00017 0.0 639.4 -17.20266 -17.20266 -17.19963 -17.20532 0.0000 0.0000 -0.0134 -9.6852 1064 0.00017 0.0 663.1 -17.20264 -17.20264 -17.19949 -17.20542 0.0000 0.0000 -0.0132 -9.7250 1065 0.00018 0.0 686.9 -17.20261 -17.20261 -17.19935 -17.20552 0.0000 0.0000 -0.0130 -9.7643 1066 0.00019 0.0 710.8 -17.20258 -17.20258 -17.19920 -17.20563 0.0000 0.0000 -0.0128 -9.8031 1067 0.00020 0.0 734.6 -17.20255 -17.20255 -17.19906 -17.20574 0.0000 0.0000 -0.0127 -9.8414 1068 0.00020 0.0 758.3 -17.20252 -17.20252 -17.19892 -17.20586 0.0000 0.0000 -0.0125 -9.8791 1069 0.00021 0.0 781.7 -17.20249 -17.20249 -17.19878 -17.20598 0.0000 0.0000 -0.0123 -9.9163 1070 0.00022 0.0 804.7 -17.20246 -17.20246 -17.19864 -17.20611 0.0000 0.0000 -0.0121 -9.9528 1071 0.00023 0.0 827.2 -17.20243 -17.20243 -17.19850 -17.20624 0.0000 0.0000 -0.0119 -9.9887 1072 0.00024 0.0 849.0 -17.20240 -17.20240 -17.19837 -17.20638 0.0000 0.0000 -0.0116 ******* 1073 0.00025 0.0 870.1 -17.20237 -17.20237 -17.19824 -17.20652 0.0000 0.0000 -0.0114 ******* 1074 0.00026 0.0 890.4 -17.20234 -17.20234 -17.19811 -17.20667 0.0000 0.0000 -0.0112 ******* 1075 0.00026 0.0 909.6 -17.20231 -17.20231 -17.19799 -17.20682 0.0000 0.0000 -0.0109 ******* 1076 0.00027 0.0 927.7 -17.20228 -17.20228 -17.19787 -17.20698 0.0000 0.0000 -0.0107 ******* 1077 0.00028 0.0 944.5 -17.20224 -17.20224 -17.19776 -17.20714 0.0000 0.0000 -0.0104 ******* 1078 0.00029 0.0 959.9 -17.20221 -17.20221 -17.19765 -17.20731 0.0000 0.0000 -0.0102 ******* 1079 0.00030 0.0 973.8 -17.20219 -17.20219 -17.19756 -17.20748 0.0000 0.0000 -0.0099 ******* * Physical Quantities at step: 1080 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20216 Hartree a.u. kinetic energy = 7.84762 Hartree a.u. electrostatic energy = -22.94778 Hartree a.u. esr = 0.12104 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41344 Hartree a.u. n-l pseudopotential energy = 4.51313 Hartree a.u. exchange-correlation energy = -4.20169 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.21 -8.60 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.855026E+00 0.881518E+00 0.812252E+00 H -0.315184E+00 -0.598252E+00 -0.142863E+01 O -0.341576E+00 -0.494346E+00 0.425901E+00 ATOMIC_VELOCITIES H 0.143945E-02 -0.815785E-03 -0.951378E-03 H -0.353343E-03 -0.997421E-03 0.930756E-04 O -0.684234E-04 0.114229E-03 0.540718E-04 Forces acting on atoms (au): H -0.227102E-01 0.875945E-02 0.141856E-01 H 0.609780E-02 0.148906E-01 0.522893E-03 O 0.136920E-01 -0.768185E-02 -0.356119E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 461.38 0.0710 2 63.41 0.0005 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1080 0.00031 0.0 986.2 -17.20216 -17.20216 -17.19747 -17.20766 0.0000 0.0000 -0.0097 ******* writing restart file: .//cp_91.save restart file written in 0.788 sec. 1081 0.00031 0.0 996.8 -17.20213 -17.20213 -17.19740 -17.20784 0.0000 0.0000 -0.0094 ******* 1082 0.00032 0.0 1005.6 -17.20210 -17.20210 -17.19733 -17.20803 0.0000 0.0000 -0.0091 ******* 1083 0.00033 0.0 1012.6 -17.20208 -17.20208 -17.19727 -17.20823 0.0000 0.0000 -0.0088 ******* 1084 0.00034 0.0 1017.6 -17.20206 -17.20206 -17.19722 -17.20842 0.0000 0.0000 -0.0086 ******* 1085 0.00034 0.0 1020.6 -17.20203 -17.20203 -17.19719 -17.20862 0.0000 0.0000 -0.0083 ******* 1086 0.00035 0.0 1021.7 -17.20201 -17.20201 -17.19716 -17.20883 0.0000 0.0000 -0.0080 ******* 1087 0.00035 0.0 1020.7 -17.20200 -17.20200 -17.19715 -17.20904 0.0000 0.0000 -0.0077 ******* 1088 0.00036 0.0 1017.6 -17.20198 -17.20198 -17.19715 -17.20925 0.0000 0.0000 -0.0075 ******* 1089 0.00037 0.0 1012.6 -17.20197 -17.20197 -17.19716 -17.20947 0.0000 0.0000 -0.0072 ******* 1090 0.00037 0.0 1005.6 -17.20195 -17.20195 -17.19718 -17.20969 0.0000 0.0000 -0.0069 ******* 1091 0.00037 0.0 996.6 -17.20194 -17.20194 -17.19721 -17.20991 0.0000 0.0000 -0.0066 ******* 1092 0.00038 0.0 985.8 -17.20194 -17.20194 -17.19725 -17.21014 0.0000 0.0000 -0.0064 ******* 1093 0.00038 0.0 973.2 -17.20193 -17.20193 -17.19731 -17.21036 0.0000 0.0000 -0.0061 ******* 1094 0.00038 0.0 958.8 -17.20193 -17.20193 -17.19737 -17.21059 0.0000 0.0000 -0.0058 ******* 1095 0.00038 0.0 942.9 -17.20193 -17.20193 -17.19745 -17.21082 0.0000 0.0000 -0.0056 ******* 1096 0.00038 0.0 925.5 -17.20193 -17.20193 -17.19753 -17.21105 0.0000 0.0000 -0.0053 ******* 1097 0.00038 0.0 906.7 -17.20193 -17.20193 -17.19763 -17.21128 0.0000 0.0000 -0.0051 ******* 1098 0.00038 0.0 886.7 -17.20194 -17.20194 -17.19773 -17.21151 0.0000 0.0000 -0.0048 ******* 1099 0.00038 0.0 865.6 -17.20195 -17.20195 -17.19784 -17.21173 0.0000 0.0000 -0.0046 ******* 1100 0.00038 0.0 843.5 -17.20196 -17.20196 -17.19795 -17.21196 0.0000 0.0000 -0.0044 ******* 1101 0.00037 0.0 820.5 -17.20197 -17.20197 -17.19808 -17.21219 0.0000 0.0000 -0.0042 ******* 1102 0.00037 0.0 796.9 -17.20199 -17.20199 -17.19820 -17.21241 0.0000 0.0000 -0.0040 ******* 1103 0.00037 0.0 772.6 -17.20201 -17.20201 -17.19834 -17.21264 0.0000 0.0000 -0.0038 ******* 1104 0.00036 0.0 748.0 -17.20203 -17.20203 -17.19847 -17.21286 0.0000 0.0000 -0.0036 ******* 1105 0.00036 0.0 723.0 -17.20205 -17.20205 -17.19861 -17.21307 0.0000 0.0000 -0.0034 ******* 1106 0.00035 0.0 697.8 -17.20207 -17.20207 -17.19875 -17.21329 0.0000 0.0000 -0.0032 ******* 1107 0.00034 0.0 672.5 -17.20209 -17.20209 -17.19890 -17.21350 0.0000 0.0000 -0.0030 ******* 1108 0.00034 0.0 647.3 -17.20212 -17.20212 -17.19904 -17.21371 0.0000 0.0000 -0.0029 ******* 1109 0.00033 0.0 622.2 -17.20215 -17.20215 -17.19919 -17.21391 0.0000 0.0000 -0.0027 ******* * Physical Quantities at step: 1110 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20217 Hartree a.u. kinetic energy = 7.84397 Hartree a.u. electrostatic energy = -22.94676 Hartree a.u. esr = 0.12007 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41077 Hartree a.u. n-l pseudopotential energy = 4.51160 Hartree a.u. exchange-correlation energy = -4.20023 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.19 -8.62 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.971691E+00 0.802717E+00 0.731493E+00 H -0.342616E+00 -0.683646E+00 -0.141766E+01 O -0.347197E+00 -0.484002E+00 0.430298E+00 ATOMIC_VELOCITIES H 0.984214E-03 -0.828613E-03 -0.727409E-03 H -0.221500E-03 -0.783618E-03 0.135217E-03 O -0.480499E-04 0.101568E-03 0.373073E-04 Forces acting on atoms (au): H -0.212486E-01 0.103790E-01 0.139903E-01 H 0.480817E-02 0.141877E-01 -0.303106E-03 O 0.121454E-01 -0.101953E-01 -0.402285E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 277.14 0.1539 2 43.03 0.0013 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1110 0.00032 0.0 597.3 -17.20217 -17.20217 -17.19934 -17.21411 0.0000 0.0000 -0.0026 ******* writing restart file: .//cp_91.save restart file written in 0.818 sec. 1111 0.00032 0.0 572.7 -17.20220 -17.20220 -17.19948 -17.21430 0.0000 0.0000 -0.0024 ******* 1112 0.00031 0.0 548.5 -17.20223 -17.20223 -17.19963 -17.21449 0.0000 0.0000 -0.0023 ******* 1113 0.00030 0.0 524.7 -17.20226 -17.20226 -17.19977 -17.21468 0.0000 0.0000 -0.0022 ******* 1114 0.00029 0.0 501.4 -17.20229 -17.20229 -17.19991 -17.21486 0.0000 0.0000 -0.0020 ******* 1115 0.00028 0.0 478.7 -17.20232 -17.20232 -17.20005 -17.21503 0.0000 0.0000 -0.0019 ******* 1116 0.00028 0.0 456.5 -17.20235 -17.20235 -17.20019 -17.21520 0.0000 0.0000 -0.0018 ******* 1117 0.00027 0.0 435.0 -17.20239 -17.20239 -17.20032 -17.21537 0.0000 0.0000 -0.0017 ******* 1118 0.00026 0.0 414.2 -17.20242 -17.20242 -17.20045 -17.21553 0.0000 0.0000 -0.0017 ******* 1119 0.00025 0.0 394.0 -17.20245 -17.20245 -17.20058 -17.21568 0.0000 0.0000 -0.0016 ******* 1120 0.00024 0.0 374.5 -17.20248 -17.20248 -17.20070 -17.21583 0.0000 0.0000 -0.0015 ******* 1121 0.00023 0.0 355.7 -17.20251 -17.20251 -17.20082 -17.21598 0.0000 0.0000 -0.0014 ******* 1122 0.00022 0.0 337.6 -17.20254 -17.20254 -17.20094 -17.21612 0.0000 0.0000 -0.0014 ******* 1123 0.00021 0.0 320.2 -17.20257 -17.20257 -17.20105 -17.21625 0.0000 0.0000 -0.0013 ******* 1124 0.00021 0.0 303.5 -17.20260 -17.20260 -17.20116 -17.21638 0.0000 0.0000 -0.0013 ******* 1125 0.00020 0.0 287.5 -17.20263 -17.20263 -17.20127 -17.21650 0.0000 0.0000 -0.0012 ******* 1126 0.00019 0.0 272.3 -17.20266 -17.20266 -17.20137 -17.21662 0.0000 0.0000 -0.0012 ******* 1127 0.00018 0.0 257.6 -17.20269 -17.20269 -17.20147 -17.21674 0.0000 0.0000 -0.0011 ******* 1128 0.00017 0.0 243.7 -17.20272 -17.20272 -17.20156 -17.21685 0.0000 0.0000 -0.0011 ******* 1129 0.00017 0.0 230.4 -17.20274 -17.20274 -17.20165 -17.21695 0.0000 0.0000 -0.0011 ******* 1130 0.00016 0.0 217.7 -17.20277 -17.20277 -17.20174 -17.21705 0.0000 0.0000 -0.0010 ******* 1131 0.00015 0.0 205.7 -17.20279 -17.20279 -17.20182 -17.21715 0.0000 0.0000 -0.0010 ******* 1132 0.00015 0.0 194.2 -17.20282 -17.20282 -17.20190 -17.21724 0.0000 0.0000 -0.0010 ******* 1133 0.00014 0.0 183.4 -17.20284 -17.20284 -17.20197 -17.21733 0.0000 0.0000 -0.0010 ******* 1134 0.00013 0.0 173.0 -17.20287 -17.20287 -17.20204 -17.21741 0.0000 0.0000 -0.0010 ******* 1135 0.00013 0.0 163.2 -17.20289 -17.20289 -17.20211 -17.21749 0.0000 0.0000 -0.0010 ******* 1136 0.00012 0.0 153.9 -17.20291 -17.20291 -17.20218 -17.21756 0.0000 0.0000 -0.0010 ******* 1137 0.00011 0.0 145.1 -17.20293 -17.20293 -17.20224 -17.21764 0.0000 0.0000 -0.0010 ******* 1138 0.00011 0.0 136.8 -17.20295 -17.20295 -17.20230 -17.21771 0.0000 0.0000 -0.0010 ******* 1139 0.00010 0.0 128.9 -17.20297 -17.20297 -17.20236 -17.21777 0.0000 0.0000 -0.0010 ******* * Physical Quantities at step: 1140 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20299 Hartree a.u. kinetic energy = 7.84789 Hartree a.u. electrostatic energy = -22.94530 Hartree a.u. esr = 0.12216 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41687 Hartree a.u. n-l pseudopotential energy = 4.51310 Hartree a.u. exchange-correlation energy = -4.20181 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.22 -8.64 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.102891E+01 0.744025E+00 0.687617E+00 H -0.355175E+00 -0.734061E+00 -0.140727E+01 O -0.350011E+00 -0.477129E+00 0.432407E+00 ATOMIC_VELOCITIES H 0.368651E-03 -0.461897E-03 -0.275126E-03 H -0.789752E-04 -0.371768E-03 0.862579E-04 O -0.182492E-04 0.525197E-04 0.118984E-04 Forces acting on atoms (au): H -0.823475E-02 0.881835E-02 0.784069E-02 H 0.145974E-02 0.697017E-02 -0.128151E-02 O 0.220215E-02 -0.876927E-02 -0.217217E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 55.78 0.2144 2 9.93 0.0018 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1140 0.00010 0.0 121.5 -17.20299 -17.20299 -17.20241 -17.21783 0.0000 0.0000 -0.0010 ******* writing restart file: .//cp_91.save restart file written in 0.784 sec. 1141 0.00009 0.0 114.5 -17.20300 -17.20300 -17.20246 -17.21789 0.0000 0.0000 -0.0010 ******* 1142 0.00009 0.0 107.8 -17.20302 -17.20302 -17.20251 -17.21795 0.0000 0.0000 -0.0010 ******* 1143 0.00008 0.0 101.5 -17.20304 -17.20304 -17.20255 -17.21800 0.0000 0.0000 -0.0010 ******* 1144 0.00008 0.0 95.6 -17.20305 -17.20305 -17.20260 -17.21805 0.0000 0.0000 -0.0011 ******* 1145 0.00008 0.0 90.0 -17.20307 -17.20307 -17.20264 -17.21810 0.0000 0.0000 -0.0011 ******* 1146 0.00007 0.0 84.8 -17.20308 -17.20308 -17.20268 -17.21815 0.0000 0.0000 -0.0011 ******* 1147 0.00007 0.0 79.8 -17.20309 -17.20309 -17.20271 -17.21819 0.0000 0.0000 -0.0011 ******* 1148 0.00006 0.0 75.2 -17.20311 -17.20311 -17.20275 -17.21823 0.0000 0.0000 -0.0011 ******* 1149 0.00006 0.0 70.8 -17.20312 -17.20312 -17.20278 -17.21827 0.0000 0.0000 -0.0012 ******* 1150 0.00006 0.0 66.6 -17.20313 -17.20313 -17.20281 -17.21831 0.0000 0.0000 -0.0012 ******* 1151 0.00006 0.0 62.8 -17.20314 -17.20314 -17.20284 -17.21834 0.0000 0.0000 -0.0012 ******* 1152 0.00005 0.0 59.1 -17.20315 -17.20315 -17.20287 -17.21837 0.0000 0.0000 -0.0012 ******* 1153 0.00005 0.0 55.7 -17.20316 -17.20316 -17.20290 -17.21841 0.0000 0.0000 -0.0013 ******* 1154 0.00005 0.0 52.5 -17.20317 -17.20317 -17.20292 -17.21843 0.0000 0.0000 -0.0013 ******* 1155 0.00004 0.0 49.4 -17.20318 -17.20318 -17.20295 -17.21846 0.0000 0.0000 -0.0013 ******* 1156 0.00004 0.0 46.6 -17.20319 -17.20319 -17.20297 -17.21849 0.0000 0.0000 -0.0014 ******* 1157 0.00004 0.0 43.9 -17.20320 -17.20320 -17.20299 -17.21851 0.0000 0.0000 -0.0014 ******* 1158 0.00004 0.0 41.4 -17.20321 -17.20321 -17.20301 -17.21854 0.0000 0.0000 -0.0014 ******* 1159 0.00004 0.0 39.1 -17.20321 -17.20321 -17.20303 -17.21856 0.0000 0.0000 -0.0015 ******* 1160 0.00003 0.0 36.9 -17.20322 -17.20322 -17.20305 -17.21858 0.0000 0.0000 -0.0015 ******* 1161 0.00003 0.0 34.8 -17.20323 -17.20323 -17.20306 -17.21860 0.0000 0.0000 -0.0015 ******* 1162 0.00003 0.0 32.9 -17.20323 -17.20323 -17.20308 -17.21862 0.0000 0.0000 -0.0016 ******* 1163 0.00003 0.0 31.1 -17.20324 -17.20324 -17.20309 -17.21864 0.0000 0.0000 -0.0016 ******* 1164 0.00003 0.0 29.4 -17.20325 -17.20325 -17.20311 -17.21866 0.0000 0.0000 -0.0017 ******* 1165 0.00003 0.0 27.8 -17.20325 -17.20325 -17.20312 -17.21867 0.0000 0.0000 -0.0017 ******* 1166 0.00002 0.0 26.4 -17.20326 -17.20326 -17.20313 -17.21869 0.0000 0.0000 -0.0017 ******* 1167 0.00002 0.0 25.0 -17.20326 -17.20326 -17.20314 -17.21870 0.0000 0.0000 -0.0018 ******* 1168 0.00002 0.0 23.7 -17.20327 -17.20327 -17.20316 -17.21872 0.0000 0.0000 -0.0018 ******* 1169 0.00002 0.0 22.5 -17.20327 -17.20327 -17.20317 -17.21873 0.0000 0.0000 -0.0019 ******* * Physical Quantities at step: 1170 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20328 Hartree a.u. kinetic energy = 7.85207 Hartree a.u. electrostatic energy = -22.94622 Hartree a.u. esr = 0.12321 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41997 Hartree a.u. n-l pseudopotential energy = 4.51427 Hartree a.u. exchange-correlation energy = -4.20343 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.22 -8.63 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105145E+01 0.716836E+00 0.674961E+00 H -0.360232E+00 -0.757920E+00 -0.140219E+01 O -0.351112E+00 -0.473913E+00 0.432884E+00 ATOMIC_VELOCITIES H 0.174107E-03 -0.173222E-03 -0.413209E-04 H -0.450378E-04 -0.189149E-03 0.325344E-04 O -0.813119E-05 0.228288E-04 0.553537E-06 Forces acting on atoms (au): H -0.277072E-02 0.475677E-02 0.300711E-02 H 0.219813E-03 0.304696E-02 -0.746101E-03 O 0.127998E-02 -0.319911E-02 -0.121172E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 9.76 0.2422 2 1.80 0.0021 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1170 0.00002 0.0 21.3 -17.20328 -17.20328 -17.20318 -17.21874 0.0000 0.0000 -0.0019 ******* writing restart file: .//cp_91.save restart file written in 0.834 sec. 1171 0.00002 0.0 20.3 -17.20328 -17.20328 -17.20319 -17.21875 0.0000 0.0000 -0.0019 ******* 1172 0.00002 0.0 19.3 -17.20329 -17.20329 -17.20319 -17.21876 0.0000 0.0000 -0.0020 ******* 1173 0.00002 0.0 18.3 -17.20329 -17.20329 -17.20320 -17.21877 0.0000 0.0000 -0.0020 ******* 1174 0.00002 0.0 17.4 -17.20329 -17.20329 -17.20321 -17.21878 0.0000 0.0000 -0.0021 ******* 1175 0.00001 0.0 16.6 -17.20330 -17.20330 -17.20322 -17.21879 0.0000 0.0000 -0.0021 ******* 1176 0.00001 0.0 15.9 -17.20330 -17.20330 -17.20323 -17.21880 0.0000 0.0000 -0.0021 ******* 1177 0.00001 0.0 15.1 -17.20330 -17.20330 -17.20323 -17.21881 0.0000 0.0000 -0.0022 ******* 1178 0.00001 0.0 14.5 -17.20331 -17.20331 -17.20324 -17.21882 0.0000 0.0000 -0.0022 ******* 1179 0.00001 0.0 13.8 -17.20331 -17.20331 -17.20324 -17.21882 0.0000 0.0000 -0.0023 ******* 1180 0.00001 0.0 13.2 -17.20331 -17.20331 -17.20325 -17.21883 0.0000 0.0000 -0.0023 ******* 1181 0.00001 0.0 12.7 -17.20332 -17.20332 -17.20326 -17.21884 0.0000 0.0000 -0.0024 ******* 1182 0.00001 0.0 12.1 -17.20332 -17.20332 -17.20326 -17.21885 0.0000 0.0000 -0.0024 ******* 1183 0.00001 0.0 11.6 -17.20332 -17.20332 -17.20327 -17.21885 0.0000 0.0000 -0.0025 ******* 1184 0.00001 0.0 11.2 -17.20332 -17.20332 -17.20327 -17.21886 0.0000 0.0000 -0.0025 ******* 1185 0.00001 0.0 10.7 -17.20333 -17.20333 -17.20327 -17.21886 0.0000 0.0000 -0.0025 ******* 1186 0.00001 0.0 10.3 -17.20333 -17.20333 -17.20328 -17.21887 0.0000 0.0000 -0.0026 ******* 1187 0.00001 0.0 9.9 -17.20333 -17.20333 -17.20328 -17.21887 0.0000 0.0000 -0.0026 ******* 1188 0.00001 0.0 9.5 -17.20333 -17.20333 -17.20329 -17.21888 0.0000 0.0000 -0.0027 ******* 1189 0.00001 0.0 9.2 -17.20333 -17.20333 -17.20329 -17.21888 0.0000 0.0000 -0.0027 ******* 1190 0.00001 0.0 8.8 -17.20334 -17.20334 -17.20329 -17.21889 0.0000 0.0000 -0.0028 ******* in while: event_index 6 ======================================== EMPLOY RULES: CURRENT_NFI= 1191 event_index= 6 event_step== 1191 ======================================== RULE EVENT: tempw 300.000000000000 in while after: event_index 7 1191 0.00001 0.0 8.5 -17.20334 -17.20334 -17.20330 -17.23449 0.0000 0.0000 -0.0028 ******* 1192 0.00001 0.0 8.2 -17.20334 -17.20334 -17.20330 -17.23450 0.0000 0.0000 -0.0029 ******* 1193 0.00001 0.0 7.9 -17.20334 -17.20334 -17.20330 -17.23450 0.0000 0.0000 -0.0029 ******* 1194 0.00001 0.0 7.7 -17.20334 -17.20334 -17.20331 -17.23450 0.0000 0.0000 -0.0029 ******* 1195 0.00001 0.0 7.4 -17.20334 -17.20334 -17.20331 -17.23451 0.0000 0.0000 -0.0030 ******* 1196 0.00001 0.0 7.2 -17.20334 -17.20334 -17.20331 -17.23451 0.0000 0.0000 -0.0030 ******* 1197 0.00001 0.0 6.9 -17.20335 -17.20335 -17.20331 -17.23451 0.0000 0.0000 -0.0031 ******* 1198 0.00000 0.0 6.7 -17.20335 -17.20335 -17.20331 -17.23452 0.0000 0.0000 -0.0031 ******* 1199 0.00000 0.0 6.5 -17.20335 -17.20335 -17.20332 -17.23452 0.0000 0.0000 -0.0032 ******* * Physical Quantities at step: 1200 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20335 Hartree a.u. kinetic energy = 7.85098 Hartree a.u. electrostatic energy = -22.94690 Hartree a.u. esr = 0.12262 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41840 Hartree a.u. n-l pseudopotential energy = 4.51405 Hartree a.u. exchange-correlation energy = -4.20308 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.23 -8.61 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.106301E+01 0.707105E+00 0.675451E+00 H -0.364211E+00 -0.771432E+00 -0.140020E+01 O -0.351590E+00 -0.472448E+00 0.432728E+00 ATOMIC_VELOCITIES H 0.852822E-04 -0.687576E-04 0.341639E-04 H -0.441895E-04 -0.120886E-03 0.168553E-04 O -0.258879E-05 0.119473E-04 -0.321414E-05 Forces acting on atoms (au): H -0.217604E-02 0.136262E-02 0.372713E-03 H 0.286814E-03 0.179422E-02 -0.156920E-03 O 0.201592E-02 -0.151381E-03 -0.395776E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.90 0.2549 2 0.49 0.0022 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1200 0.00000 0.0 6.3 -17.20335 -17.20335 -17.20332 -17.23452 0.0000 0.0000 -0.0032 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 1201 0.00000 0.0 6.1 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0033 ******* 1202 0.00000 0.0 5.9 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0033 ******* 1203 0.00000 0.0 5.7 -17.20335 -17.20335 -17.20332 -17.23453 0.0000 0.0000 -0.0034 ******* 1204 0.00000 0.0 5.6 -17.20335 -17.20335 -17.20333 -17.23453 0.0000 0.0000 -0.0034 ******* 1205 0.00000 0.0 5.4 -17.20335 -17.20335 -17.20333 -17.23454 0.0000 0.0000 -0.0035 ******* 1206 0.00000 0.0 5.3 -17.20335 -17.20335 -17.20333 -17.23454 0.0000 0.0000 -0.0035 ******* 1207 0.00000 0.0 5.1 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0036 ******* 1208 0.00000 0.0 5.0 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0036 ******* 1209 0.00000 0.0 4.9 -17.20336 -17.20336 -17.20333 -17.23454 0.0000 0.0000 -0.0037 ******* 1210 0.00000 0.0 4.7 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0037 ******* 1211 0.00000 0.0 4.6 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0037 ******* 1212 0.00000 0.0 4.5 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0038 ******* 1213 0.00000 0.0 4.4 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0038 ******* 1214 0.00000 0.0 4.3 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0039 ******* 1215 0.00000 0.0 4.2 -17.20336 -17.20336 -17.20334 -17.23455 0.0000 0.0000 -0.0039 ******* 1216 0.00000 0.0 4.1 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0040 ******* 1217 0.00000 0.0 4.0 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0040 ******* 1218 0.00000 0.0 3.9 -17.20336 -17.20336 -17.20334 -17.23456 0.0000 0.0000 -0.0041 ******* 1219 0.00000 0.0 3.8 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0041 ******* 1220 0.00000 0.0 3.7 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0042 ******* 1221 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0042 ******* 1222 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20335 -17.23456 0.0000 0.0000 -0.0043 ******* 1223 0.00000 0.0 3.5 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0043 ******* 1224 0.00000 0.0 3.4 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0044 ******* 1225 0.00000 0.0 3.3 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0044 ******* 1226 0.00000 0.0 3.3 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0045 ******* 1227 0.00000 0.0 3.2 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0045 ******* 1228 0.00000 0.0 3.1 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 ******* 1229 0.00000 0.0 3.1 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 ******* * Physical Quantities at step: 1230 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85007 Hartree a.u. electrostatic energy = -22.94685 Hartree a.u. esr = 0.12261 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41814 Hartree a.u. n-l pseudopotential energy = 4.51440 Hartree a.u. exchange-correlation energy = -4.20285 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.25 -8.60 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.106751E+01 0.701866E+00 0.679057E+00 H -0.368010E+00 -0.780647E+00 -0.139865E+01 O -0.351634E+00 -0.471538E+00 0.432403E+00 ATOMIC_VELOCITIES H 0.226417E-04 -0.518430E-04 0.396931E-04 H -0.385285E-04 -0.867329E-04 0.182020E-04 O 0.100085E-05 0.873009E-05 -0.364731E-05 Forces acting on atoms (au): H -0.934224E-03 0.758401E-03 -0.556817E-03 H 0.534490E-03 0.136880E-02 -0.146700E-03 O 0.128124E-03 -0.721192E-03 0.340039E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.36 0.2609 2 0.28 0.0023 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1230 0.00000 0.0 3.0 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0046 ******* writing restart file: .//cp_91.save restart file written in 0.955 sec. 1231 0.00000 0.0 2.9 -17.20337 -17.20337 -17.20335 -17.23457 0.0000 0.0000 -0.0047 ******* 1232 0.00000 0.0 2.9 -17.20337 -17.20337 -17.20335 -17.23458 0.0000 0.0000 -0.0047 ******* 1233 0.00000 0.0 2.8 -17.20337 -17.20337 -17.20335 -17.23458 0.0000 0.0000 -0.0048 ******* 1234 0.00000 0.0 2.8 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0048 ******* 1235 0.00000 0.0 2.7 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0049 ******* 1236 0.00000 0.0 2.6 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0049 ******* 1237 0.00000 0.0 2.6 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0050 ******* 1238 0.00000 0.0 2.5 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0050 ******* 1239 0.00000 0.0 2.5 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0051 ******* 1240 0.00000 0.0 2.4 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0051 ******* 1241 0.00000 0.0 2.4 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0052 ******* 1242 0.00000 0.0 2.3 -17.20337 -17.20337 -17.20336 -17.23458 0.0000 0.0000 -0.0052 ******* 1243 0.00000 0.0 2.3 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0053 ******* 1244 0.00000 0.0 2.2 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0053 ******* 1245 0.00000 0.0 2.2 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0054 ******* 1246 0.00000 0.0 2.1 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0054 ******* 1247 0.00000 0.0 2.1 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0055 ******* 1248 0.00000 0.0 2.0 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0055 ******* 1249 0.00000 0.0 2.0 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 ******* 1250 0.00000 0.0 1.9 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 ******* 1251 0.00000 0.0 1.9 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0056 ******* 1252 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0057 ******* 1253 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0057 ******* 1254 0.00000 0.0 1.7 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0058 ******* 1255 0.00000 0.0 1.7 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0058 ******* 1256 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0059 ******* 1257 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0059 ******* 1258 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20336 -17.23459 0.0000 0.0000 -0.0060 ******* 1259 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0060 ******* * Physical Quantities at step: 1260 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85099 Hartree a.u. electrostatic energy = -22.94701 Hartree a.u. esr = 0.12310 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41927 Hartree a.u. n-l pseudopotential energy = 4.51522 Hartree a.u. exchange-correlation energy = -4.20330 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.27 -8.58 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.106880E+01 0.697938E+00 0.681978E+00 H -0.370854E+00 -0.787372E+00 -0.139705E+01 O -0.351536E+00 -0.470867E+00 0.432118E+00 ATOMIC_VELOCITIES H 0.140374E-04 -0.333683E-04 0.231834E-04 H -0.232994E-04 -0.639451E-04 0.163152E-04 O 0.583495E-06 0.613061E-05 -0.248836E-05 Forces acting on atoms (au): H 0.544318E-04 0.888262E-03 -0.720457E-03 H 0.638874E-03 0.116136E-02 -0.297422E-03 O -0.904950E-03 -0.116834E-02 0.868972E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.65 0.2643 2 0.14 0.0023 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1260 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0061 ******* writing restart file: .//cp_91.save restart file written in 0.797 sec. 1261 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0061 ******* 1262 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20336 -17.23460 0.0000 0.0000 -0.0062 ******* 1263 0.00000 0.0 1.3 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0062 ******* 1264 0.00000 0.0 1.3 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0063 ******* 1265 0.00000 0.0 1.2 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0063 ******* 1266 0.00000 0.0 1.2 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0064 ******* 1267 0.00000 0.0 1.2 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0064 ******* 1268 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0065 ******* 1269 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0065 ******* 1270 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0066 ******* 1271 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0066 ******* 1272 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0067 ******* 1273 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0067 ******* 1274 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0067 ******* 1275 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0068 ******* 1276 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0068 ******* 1277 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0069 ******* 1278 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0069 ******* 1279 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0070 ******* 1280 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0070 ******* 1281 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0071 ******* 1282 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0071 ******* 1283 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0072 ******* 1284 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0072 ******* 1285 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0073 ******* 1286 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23460 0.0000 0.0000 -0.0073 ******* 1287 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0074 ******* 1288 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0074 ******* 1289 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0075 ******* * Physical Quantities at step: 1290 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85142 Hartree a.u. electrostatic energy = -22.94734 Hartree a.u. esr = 0.12318 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41945 Hartree a.u. n-l pseudopotential energy = 4.51550 Hartree a.u. exchange-correlation energy = -4.20350 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.28 -8.57 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107065E+01 0.695814E+00 0.682892E+00 H -0.371996E+00 -0.792319E+00 -0.139587E+01 O -0.351581E+00 -0.470421E+00 0.431986E+00 ATOMIC_VELOCITIES H 0.262679E-04 -0.166638E-04 -0.485051E-05 H -0.111125E-05 -0.466724E-04 0.972745E-05 O -0.158483E-05 0.399009E-05 -0.307241E-06 Forces acting on atoms (au): H -0.217392E-03 0.410582E-03 -0.618973E-03 H 0.525226E-03 0.100354E-02 -0.257605E-03 O -0.277927E-03 -0.580579E-03 0.101719E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.32 0.2674 2 0.06 0.0024 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1290 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0075 ******* writing restart file: .//cp_91.save restart file written in 0.785 sec. 1291 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0076 ******* 1292 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0076 ******* 1293 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0077 ******* 1294 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0077 ******* 1295 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0078 ******* 1296 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0078 ******* 1297 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0078 ******* 1298 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0079 ******* 1299 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0079 ******* 1300 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0080 ******* 1301 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0080 ******* 1302 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0081 ******* 1303 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0081 ******* 1304 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0082 ******* 1305 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0082 ******* 1306 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0083 ******* 1307 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0083 ******* 1308 0.00000 0.0 0.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0084 ******* 1309 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0084 ******* 1310 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0085 ******* 1311 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0085 ******* 1312 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0086 ******* 1313 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0086 ******* 1314 0.00000 0.0 0.8 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0087 ******* 1315 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0087 ******* 1316 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0088 ******* 1317 0.00000 0.0 0.9 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0088 ******* 1318 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 ******* 1319 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 ******* * Physical Quantities at step: 1320 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85105 Hartree a.u. electrostatic energy = -22.94732 Hartree a.u. esr = 0.12302 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41906 Hartree a.u. n-l pseudopotential energy = 4.51530 Hartree a.u. exchange-correlation energy = -4.20334 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.27 -8.58 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107310E+01 0.694287E+00 0.680783E+00 H -0.370917E+00 -0.795895E+00 -0.139521E+01 O -0.351803E+00 -0.470100E+00 0.432078E+00 ATOMIC_VELOCITIES H 0.262965E-04 -0.200742E-04 -0.432233E-04 H 0.255932E-04 -0.336706E-04 0.595749E-05 O -0.326897E-05 0.338585E-05 0.234769E-05 Forces acting on atoms (au): H -0.514930E-03 0.158423E-03 -0.102589E-03 H 0.129203E-03 0.784170E-03 -0.827943E-04 O 0.375469E-04 -0.447343E-03 0.656310E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.46 0.2707 2 0.08 0.0024 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1320 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0089 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 1321 0.00000 0.0 1.0 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0090 ******* 1322 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0090 ******* 1323 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0091 ******* 1324 0.00000 0.0 1.1 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0091 ******* 1325 0.00000 0.0 1.2 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0092 ******* 1326 0.00000 0.0 1.2 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0092 ******* 1327 0.00000 0.0 1.3 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0093 ******* 1328 0.00000 0.0 1.3 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0093 ******* 1329 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0094 ******* 1330 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0094 ******* 1331 0.00000 0.0 1.4 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0095 ******* 1332 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0095 ******* 1333 0.00000 0.0 1.5 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0096 ******* 1334 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0096 ******* 1335 0.00000 0.0 1.6 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0097 ******* 1336 0.00000 0.0 1.7 -17.20337 -17.20337 -17.20337 -17.23461 0.0000 0.0000 -0.0097 ******* 1337 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20337 -17.23462 0.0000 0.0000 -0.0098 ******* 1338 0.00000 0.0 1.8 -17.20337 -17.20337 -17.20337 -17.23462 0.0000 0.0000 -0.0098 ******* 1339 0.00000 0.0 1.9 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0099 ******* 1340 0.00000 0.0 1.9 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0099 ******* 1341 0.00000 0.0 2.0 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 ******* 1342 0.00000 0.0 2.1 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 ******* 1343 0.00000 0.0 2.1 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0100 ******* 1344 0.00000 0.0 2.2 -17.20338 -17.20338 -17.20337 -17.23462 0.0000 0.0000 -0.0101 ******* 1345 0.00000 0.0 2.2 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0101 ******* 1346 0.00000 0.0 2.3 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0102 ******* 1347 0.00000 0.0 2.4 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0102 ******* 1348 0.00000 0.0 2.5 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0103 ******* 1349 0.00000 0.0 2.5 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0103 ******* * Physical Quantities at step: 1350 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20338 Hartree a.u. kinetic energy = 7.85113 Hartree a.u. electrostatic energy = -22.94700 Hartree a.u. esr = 0.12304 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41924 Hartree a.u. n-l pseudopotential energy = 4.51506 Hartree a.u. exchange-correlation energy = -4.20331 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.59 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107549E+01 0.692074E+00 0.675057E+00 H -0.367364E+00 -0.798640E+00 -0.139461E+01 O -0.352178E+00 -0.469787E+00 0.432401E+00 ATOMIC_VELOCITIES H 0.298001E-04 -0.279992E-04 -0.834958E-04 H 0.530770E-04 -0.296380E-04 0.803336E-05 O -0.522114E-05 0.363106E-05 0.475403E-05 Forces acting on atoms (au): H -0.346675E-03 0.470257E-03 0.868479E-03 H -0.525383E-03 0.497692E-03 -0.231335E-04 O 0.232353E-04 -0.725858E-03 0.918938E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.20 0.2746 2 0.19 0.0024 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1350 0.00000 0.0 2.6 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0104 ******* writing restart file: .//cp_91.save restart file written in 0.815 sec. 1351 0.00000 0.0 2.7 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0104 ******* 1352 0.00000 0.0 2.7 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0105 ******* 1353 0.00000 0.0 2.8 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0105 ******* 1354 0.00000 0.0 2.9 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0106 ******* 1355 0.00000 0.0 3.0 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0106 ******* 1356 0.00000 0.0 3.0 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0107 ******* 1357 0.00000 0.0 3.1 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0107 ******* 1358 0.00000 0.0 3.2 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0108 ******* 1359 0.00000 0.0 3.3 -17.20338 -17.20338 -17.20336 -17.23462 0.0000 0.0000 -0.0108 ******* 1360 0.00000 0.0 3.4 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0109 ******* 1361 0.00000 0.0 3.5 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0109 ******* 1362 0.00000 0.0 3.5 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0109 ******* 1363 0.00000 0.0 3.6 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0110 ******* 1364 0.00000 0.0 3.7 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0110 ******* 1365 0.00000 0.0 3.8 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0111 ******* 1366 0.00000 0.0 3.9 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0111 ******* 1367 0.00000 0.0 4.0 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0112 ******* 1368 0.00000 0.0 4.1 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0112 ******* 1369 0.00000 0.0 4.2 -17.20338 -17.20338 -17.20336 -17.23463 0.0000 0.0000 -0.0113 ******* 1370 0.00000 0.0 4.3 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0113 ******* 1371 0.00000 0.0 4.4 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0114 ******* 1372 0.00000 0.0 4.5 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0114 ******* 1373 0.00000 0.0 4.6 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0115 ******* 1374 0.00000 0.0 4.7 -17.20337 -17.20337 -17.20335 -17.23463 0.0000 0.0000 -0.0115 ******* 1375 0.00000 0.0 4.8 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0116 ******* 1376 0.00000 0.0 4.9 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0116 ******* 1377 0.00000 0.0 5.0 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0117 ******* 1378 0.00000 0.0 5.1 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0117 ******* 1379 0.00000 0.0 5.3 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 ******* * Physical Quantities at step: 1380 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85145 Hartree a.u. electrostatic energy = -22.94673 Hartree a.u. esr = 0.12300 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41936 Hartree a.u. n-l pseudopotential energy = 4.51459 Hartree a.u. exchange-correlation energy = -4.20332 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.24 -8.61 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107905E+01 0.689467E+00 0.665933E+00 H -0.361495E+00 -0.801868E+00 -0.139370E+01 O -0.352771E+00 -0.469420E+00 0.432918E+00 ATOMIC_VELOCITIES H 0.514325E-04 -0.299302E-04 -0.118120E-03 H 0.761950E-04 -0.472325E-04 0.122753E-04 O -0.804036E-05 0.486114E-05 0.666805E-05 Forces acting on atoms (au): H -0.625867E-03 0.591800E-03 0.199927E-02 H -0.130946E-02 0.339920E-03 -0.863789E-04 O 0.101664E-02 -0.414004E-03 -0.515967E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.48 0.2802 2 0.41 0.0025 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1380 0.00000 0.0 5.4 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 ******* writing restart file: .//cp_91.save restart file written in 0.791 sec. 1381 0.00000 0.0 5.5 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0118 ******* 1382 0.00000 0.0 5.6 -17.20337 -17.20337 -17.20335 -17.23464 0.0000 0.0000 -0.0119 ******* 1383 0.00000 0.0 5.7 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0119 ******* 1384 0.00000 0.0 5.9 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0120 ******* 1385 0.00000 0.0 6.0 -17.20337 -17.20337 -17.20334 -17.23464 0.0000 0.0000 -0.0120 ******* 1386 0.00000 0.0 6.1 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0121 ******* 1387 0.00000 0.0 6.3 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0121 ******* 1388 0.00000 0.0 6.4 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0122 ******* 1389 0.00000 0.0 6.5 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0122 ******* 1390 0.00000 0.0 6.7 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0123 ******* 1391 0.00000 0.0 6.8 -17.20337 -17.20337 -17.20334 -17.23465 0.0000 0.0000 -0.0123 ******* 1392 0.00000 0.0 7.0 -17.20337 -17.20337 -17.20333 -17.23465 0.0000 0.0000 -0.0124 ******* 1393 0.00000 0.0 7.1 -17.20337 -17.20337 -17.20333 -17.23465 0.0000 0.0000 -0.0124 ******* 1394 0.00000 0.0 7.3 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0125 ******* 1395 0.00000 0.0 7.4 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0125 ******* 1396 0.00000 0.0 7.6 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0126 ******* 1397 0.00000 0.0 7.8 -17.20337 -17.20337 -17.20333 -17.23466 0.0000 0.0000 -0.0126 ******* 1398 0.00000 0.0 7.9 -17.20336 -17.20336 -17.20333 -17.23466 0.0000 0.0000 -0.0126 ******* 1399 0.00000 0.0 8.1 -17.20336 -17.20336 -17.20333 -17.23466 0.0000 0.0000 -0.0127 ******* 1400 0.00000 0.0 8.3 -17.20336 -17.20336 -17.20332 -17.23466 0.0000 0.0000 -0.0127 ******* 1401 0.00000 0.0 8.5 -17.20336 -17.20336 -17.20332 -17.23466 0.0000 0.0000 -0.0128 ******* 1402 0.00000 0.0 8.7 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0128 ******* 1403 0.00000 0.0 8.9 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0129 ******* 1404 0.00000 0.0 9.1 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0129 ******* 1405 0.00000 0.0 9.3 -17.20336 -17.20336 -17.20332 -17.23467 0.0000 0.0000 -0.0130 ******* 1406 0.00000 0.0 9.6 -17.20336 -17.20336 -17.20331 -17.23467 0.0000 0.0000 -0.0130 ******* 1407 0.00000 0.0 9.8 -17.20336 -17.20336 -17.20331 -17.23467 0.0000 0.0000 -0.0131 ******* 1408 0.00000 0.0 10.0 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0131 ******* 1409 0.00000 0.0 10.3 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0132 ******* * Physical Quantities at step: 1410 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20336 Hartree a.u. kinetic energy = 7.85107 Hartree a.u. electrostatic energy = -22.94646 Hartree a.u. esr = 0.12263 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41866 Hartree a.u. n-l pseudopotential energy = 4.51371 Hartree a.u. exchange-correlation energy = -4.20301 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.21 -8.63 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.108483E+01 0.686259E+00 0.653964E+00 H -0.353914E+00 -0.808469E+00 -0.139226E+01 O -0.353613E+00 -0.468802E+00 0.433582E+00 ATOMIC_VELOCITIES H 0.762773E-04 -0.460255E-04 -0.147186E-03 H 0.905555E-04 -0.109876E-03 0.217039E-04 O -0.105102E-04 0.982157E-05 0.790518E-05 Forces acting on atoms (au): H -0.143394E-02 0.531740E-03 0.310440E-02 H -0.206386E-02 0.727017E-03 -0.828393E-04 O 0.255754E-02 -0.129166E-03 -0.142023E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 4.87 0.2892 2 0.83 0.0026 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1410 0.00000 0.0 10.6 -17.20336 -17.20336 -17.20331 -17.23468 0.0000 0.0000 -0.0132 ******* writing restart file: .//cp_91.save restart file written in 0.786 sec. 1411 0.00000 0.0 10.8 -17.20336 -17.20336 -17.20330 -17.23468 0.0000 0.0000 -0.0132 ******* 1412 0.00000 0.0 11.1 -17.20336 -17.20336 -17.20330 -17.23468 0.0000 0.0000 -0.0133 ******* 1413 0.00000 0.0 11.4 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0133 ******* 1414 0.00000 0.0 11.7 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0134 ******* 1415 0.00000 0.0 12.1 -17.20335 -17.20335 -17.20330 -17.23469 0.0000 0.0000 -0.0134 ******* 1416 0.00000 0.0 12.4 -17.20335 -17.20335 -17.20329 -17.23469 0.0000 0.0000 -0.0135 ******* 1417 0.00000 0.0 12.8 -17.20335 -17.20335 -17.20329 -17.23469 0.0000 0.0000 -0.0135 ******* 1418 0.00000 0.0 13.1 -17.20335 -17.20335 -17.20329 -17.23470 0.0000 0.0000 -0.0136 ******* 1419 0.00000 0.0 13.5 -17.20335 -17.20335 -17.20329 -17.23470 0.0000 0.0000 -0.0136 ******* 1420 0.00000 0.0 13.9 -17.20335 -17.20335 -17.20328 -17.23470 0.0000 0.0000 -0.0137 ******* 1421 0.00000 0.0 14.4 -17.20335 -17.20335 -17.20328 -17.23470 0.0000 0.0000 -0.0137 ******* 1422 0.00000 0.0 14.8 -17.20335 -17.20335 -17.20328 -17.23471 0.0000 0.0000 -0.0138 ******* 1423 0.00000 0.0 15.3 -17.20335 -17.20335 -17.20327 -17.23471 0.0000 0.0000 -0.0138 ******* 1424 0.00000 0.0 15.8 -17.20334 -17.20334 -17.20327 -17.23471 0.0000 0.0000 -0.0138 ******* 1425 0.00000 0.0 16.3 -17.20334 -17.20334 -17.20327 -17.23471 0.0000 0.0000 -0.0139 ******* 1426 0.00000 0.0 16.8 -17.20334 -17.20334 -17.20326 -17.23472 0.0000 0.0000 -0.0139 ******* 1427 0.00000 0.0 17.4 -17.20334 -17.20334 -17.20326 -17.23472 0.0000 0.0000 -0.0140 ******* 1428 0.00001 0.0 18.0 -17.20334 -17.20334 -17.20325 -17.23472 0.0000 0.0000 -0.0140 ******* 1429 0.00001 0.0 18.7 -17.20334 -17.20334 -17.20325 -17.23473 0.0000 0.0000 -0.0141 ******* 1430 0.00001 0.0 19.3 -17.20334 -17.20334 -17.20325 -17.23473 0.0000 0.0000 -0.0141 ******* 1431 0.00001 0.0 20.0 -17.20334 -17.20334 -17.20324 -17.23473 0.0000 0.0000 -0.0142 ******* 1432 0.00001 0.0 20.8 -17.20334 -17.20334 -17.20324 -17.23473 0.0000 0.0000 -0.0142 ******* 1433 0.00001 0.0 21.6 -17.20333 -17.20333 -17.20323 -17.23474 0.0000 0.0000 -0.0142 ******* 1434 0.00001 0.0 22.4 -17.20333 -17.20333 -17.20323 -17.23474 0.0000 0.0000 -0.0143 ******* 1435 0.00001 0.0 23.3 -17.20333 -17.20333 -17.20322 -17.23475 0.0000 0.0000 -0.0143 ******* 1436 0.00001 0.0 24.2 -17.20333 -17.20333 -17.20322 -17.23475 0.0000 0.0000 -0.0144 ******* 1437 0.00001 0.0 25.2 -17.20333 -17.20333 -17.20321 -17.23475 0.0000 0.0000 -0.0144 ******* 1438 0.00001 0.0 26.2 -17.20333 -17.20333 -17.20320 -17.23476 0.0000 0.0000 -0.0145 ******* 1439 0.00001 0.0 27.3 -17.20333 -17.20333 -17.20320 -17.23476 0.0000 0.0000 -0.0145 ******* * Physical Quantities at step: 1440 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20332 Hartree a.u. kinetic energy = 7.85042 Hartree a.u. electrostatic energy = -22.94603 Hartree a.u. esr = 0.12230 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41799 Hartree a.u. n-l pseudopotential energy = 4.51291 Hartree a.u. exchange-correlation energy = -4.20264 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.19 -8.65 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.109291E+01 0.680107E+00 0.639526E+00 H -0.345516E+00 -0.824449E+00 -0.138905E+01 O -0.354651E+00 -0.467408E+00 0.434289E+00 ATOMIC_VELOCITIES H 0.107734E-03 -0.975593E-04 -0.173493E-03 H 0.944068E-04 -0.268484E-03 0.564879E-04 O -0.127346E-04 0.230602E-04 0.737114E-05 Forces acting on atoms (au): H -0.191544E-02 0.124403E-02 0.419107E-02 H -0.260460E-02 0.242665E-02 -0.228596E-03 O 0.333891E-02 -0.136771E-02 -0.229254E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 13.09 0.3048 2 2.30 0.0028 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1440 0.00001 0.0 28.5 -17.20332 -17.20332 -17.20319 -17.23477 0.0000 0.0000 -0.0146 ******* writing restart file: .//cp_91.save restart file written in 0.816 sec. 1441 0.00001 0.0 29.7 -17.20332 -17.20332 -17.20318 -17.23477 0.0000 0.0000 -0.0146 ******* 1442 0.00001 0.0 31.0 -17.20332 -17.20332 -17.20317 -17.23477 0.0000 0.0000 -0.0146 ******* 1443 0.00001 0.0 32.4 -17.20332 -17.20332 -17.20317 -17.23478 0.0000 0.0000 -0.0147 ******* 1444 0.00001 0.0 33.8 -17.20332 -17.20332 -17.20316 -17.23478 0.0000 0.0000 -0.0147 ******* 1445 0.00001 0.0 35.4 -17.20332 -17.20332 -17.20315 -17.23479 0.0000 0.0000 -0.0148 ******* 1446 0.00001 0.0 37.0 -17.20331 -17.20331 -17.20314 -17.23480 0.0000 0.0000 -0.0148 ******* 1447 0.00001 0.0 38.7 -17.20331 -17.20331 -17.20313 -17.23480 0.0000 0.0000 -0.0149 ******* 1448 0.00001 0.0 40.5 -17.20331 -17.20331 -17.20312 -17.23481 0.0000 0.0000 -0.0149 ******* 1449 0.00001 0.0 42.4 -17.20331 -17.20331 -17.20311 -17.23481 0.0000 0.0000 -0.0149 ******* 1450 0.00001 0.0 44.5 -17.20331 -17.20331 -17.20310 -17.23482 0.0000 0.0000 -0.0150 ******* 1451 0.00001 0.0 46.6 -17.20331 -17.20331 -17.20308 -17.23483 0.0000 0.0000 -0.0150 ******* 1452 0.00001 0.0 48.9 -17.20330 -17.20330 -17.20307 -17.23483 0.0000 0.0000 -0.0151 ******* 1453 0.00001 0.0 51.4 -17.20330 -17.20330 -17.20306 -17.23484 0.0000 0.0000 -0.0151 ******* 1454 0.00001 0.0 53.9 -17.20330 -17.20330 -17.20304 -17.23485 0.0000 0.0000 -0.0151 ******* 1455 0.00001 0.0 56.7 -17.20330 -17.20330 -17.20303 -17.23486 0.0000 0.0000 -0.0152 ******* 1456 0.00001 0.0 59.5 -17.20329 -17.20329 -17.20301 -17.23486 0.0000 0.0000 -0.0152 ******* 1457 0.00002 0.0 62.6 -17.20329 -17.20329 -17.20299 -17.23487 0.0000 0.0000 -0.0153 ******* 1458 0.00002 0.0 65.8 -17.20329 -17.20329 -17.20298 -17.23488 0.0000 0.0000 -0.0153 ******* 1459 0.00002 0.0 69.3 -17.20329 -17.20329 -17.20296 -17.23489 0.0000 0.0000 -0.0153 ******* 1460 0.00002 0.0 72.9 -17.20328 -17.20328 -17.20294 -17.23490 0.0000 0.0000 -0.0154 ******* 1461 0.00002 0.0 76.8 -17.20328 -17.20328 -17.20291 -17.23491 0.0000 0.0000 -0.0154 ******* 1462 0.00002 0.0 80.9 -17.20328 -17.20328 -17.20289 -17.23492 0.0000 0.0000 -0.0154 ******* 1463 0.00002 0.0 85.3 -17.20327 -17.20327 -17.20287 -17.23493 0.0000 0.0000 -0.0155 ******* 1464 0.00002 0.0 89.9 -17.20327 -17.20327 -17.20284 -17.23495 0.0000 0.0000 -0.0155 ******* 1465 0.00002 0.0 94.8 -17.20327 -17.20327 -17.20282 -17.23496 0.0000 0.0000 -0.0155 ******* 1466 0.00002 0.0 100.0 -17.20326 -17.20326 -17.20279 -17.23497 0.0000 0.0000 -0.0156 ******* 1467 0.00002 0.0 105.5 -17.20326 -17.20326 -17.20276 -17.23499 0.0000 0.0000 -0.0156 ******* 1468 0.00003 0.0 111.4 -17.20325 -17.20325 -17.20272 -17.23500 0.0000 0.0000 -0.0156 ******* 1469 0.00003 0.0 117.6 -17.20325 -17.20325 -17.20269 -17.23502 0.0000 0.0000 -0.0157 ******* * Physical Quantities at step: 1470 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20324 Hartree a.u. kinetic energy = 7.85031 Hartree a.u. electrostatic energy = -22.94590 Hartree a.u. esr = 0.12228 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41784 Hartree a.u. n-l pseudopotential energy = 4.51277 Hartree a.u. exchange-correlation energy = -4.20258 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.19 -8.66 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.110619E+01 0.667082E+00 0.622537E+00 H -0.337070E+00 -0.863425E+00 -0.138021E+01 O -0.356020E+00 -0.464132E+00 0.434802E+00 ATOMIC_VELOCITIES H 0.206043E-03 -0.205869E-03 -0.207699E-03 H 0.942479E-04 -0.654367E-03 0.156038E-03 O -0.189179E-04 0.541937E-04 0.325460E-05 Forces acting on atoms (au): H -0.268178E-02 0.299781E-02 0.507502E-02 H -0.265397E-02 0.729532E-02 -0.122486E-02 O 0.432347E-02 -0.461957E-02 -0.216996E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 57.00 0.3361 2 10.15 0.0032 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1470 0.00003 0.0 124.1 -17.20324 -17.20324 -17.20265 -17.23503 0.0000 0.0000 -0.0157 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 1471 0.00003 0.0 131.1 -17.20324 -17.20324 -17.20261 -17.23505 0.0000 0.0000 -0.0157 ******* 1472 0.00003 0.0 138.5 -17.20323 -17.20323 -17.20257 -17.23507 0.0000 0.0000 -0.0157 ******* 1473 0.00003 0.0 146.4 -17.20322 -17.20322 -17.20253 -17.23509 0.0000 0.0000 -0.0158 ******* 1474 0.00004 0.0 154.7 -17.20322 -17.20322 -17.20248 -17.23511 0.0000 0.0000 -0.0158 ******* 1475 0.00004 0.0 163.6 -17.20321 -17.20321 -17.20244 -17.23513 0.0000 0.0000 -0.0158 ******* 1476 0.00004 0.0 172.9 -17.20321 -17.20321 -17.20238 -17.23515 0.0000 0.0000 -0.0158 ******* 1477 0.00004 0.0 182.9 -17.20320 -17.20320 -17.20233 -17.23517 0.0000 0.0000 -0.0159 ******* 1478 0.00004 0.0 193.4 -17.20319 -17.20319 -17.20227 -17.23520 0.0000 0.0000 -0.0159 ******* 1479 0.00005 0.0 204.6 -17.20318 -17.20318 -17.20221 -17.23523 0.0000 0.0000 -0.0159 ******* 1480 0.00005 0.0 216.4 -17.20318 -17.20318 -17.20215 -17.23526 0.0000 0.0000 -0.0159 ******* 1481 0.00005 0.0 228.9 -17.20317 -17.20317 -17.20208 -17.23529 0.0000 0.0000 -0.0159 ******* 1482 0.00005 0.0 242.2 -17.20316 -17.20316 -17.20201 -17.23532 0.0000 0.0000 -0.0159 ******* 1483 0.00006 0.0 256.3 -17.20315 -17.20315 -17.20193 -17.23535 0.0000 0.0000 -0.0159 ******* 1484 0.00006 0.0 271.2 -17.20313 -17.20313 -17.20185 -17.23538 0.0000 0.0000 -0.0159 ******* 1485 0.00006 0.0 286.9 -17.20312 -17.20312 -17.20176 -17.23542 0.0000 0.0000 -0.0159 ******* 1486 0.00007 0.0 303.6 -17.20311 -17.20311 -17.20167 -17.23546 0.0000 0.0000 -0.0159 ******* 1487 0.00007 0.0 321.3 -17.20310 -17.20310 -17.20157 -17.23550 0.0000 0.0000 -0.0159 ******* 1488 0.00008 0.0 339.9 -17.20308 -17.20308 -17.20147 -17.23554 0.0000 0.0000 -0.0159 ******* 1489 0.00008 0.0 359.6 -17.20307 -17.20307 -17.20136 -17.23559 0.0000 0.0000 -0.0159 ******* 1490 0.00008 0.0 380.5 -17.20305 -17.20305 -17.20124 -17.23564 0.0000 0.0000 -0.0159 ******* 1491 0.00009 0.0 402.5 -17.20303 -17.20303 -17.20112 -17.23569 0.0000 0.0000 -0.0159 ******* 1492 0.00010 0.0 425.7 -17.20301 -17.20301 -17.20099 -17.23574 0.0000 0.0000 -0.0159 ******* 1493 0.00010 0.0 450.1 -17.20299 -17.20299 -17.20086 -17.23580 0.0000 0.0000 -0.0159 ******* 1494 0.00011 0.0 475.9 -17.20297 -17.20297 -17.20071 -17.23586 0.0000 0.0000 -0.0158 ******* 1495 0.00011 0.0 503.1 -17.20295 -17.20295 -17.20056 -17.23592 0.0000 0.0000 -0.0158 ******* 1496 0.00012 0.0 531.7 -17.20293 -17.20293 -17.20040 -17.23599 0.0000 0.0000 -0.0158 ******* 1497 0.00013 0.0 561.8 -17.20290 -17.20290 -17.20024 -17.23606 0.0000 0.0000 -0.0157 ******* 1498 0.00013 0.0 593.3 -17.20288 -17.20288 -17.20006 -17.23613 0.0000 0.0000 -0.0157 ******* 1499 0.00014 0.0 626.5 -17.20285 -17.20285 -17.19987 -17.23621 0.0000 0.0000 -0.0156 ******* * Physical Quantities at step: 1500 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20282 Hartree a.u. kinetic energy = 7.84924 Hartree a.u. electrostatic energy = -22.94704 Hartree a.u. esr = 0.12173 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41575 Hartree a.u. n-l pseudopotential energy = 4.51301 Hartree a.u. exchange-correlation energy = -4.20228 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.48 -12.20 -8.62 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.113476E+01 0.638372E+00 0.600556E+00 H -0.327595E+00 -0.957658E+00 -0.135607E+01 O -0.358417E+00 -0.456386E+00 0.434666E+00 ATOMIC_VELOCITIES H 0.461201E-03 -0.474519E-03 -0.295752E-03 H 0.128469E-03 -0.155377E-02 0.425111E-03 O -0.371484E-04 0.127779E-03 -0.814946E-05 Forces acting on atoms (au): H -0.608020E-02 0.598204E-02 0.570712E-02 H -0.207671E-02 0.197946E-01 -0.343589E-02 O 0.783493E-02 -0.119704E-01 -0.161944E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 303.34 0.4121 2 54.57 0.0041 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1500 0.00015 0.0 661.2 -17.20282 -17.20282 -17.19968 -17.23630 0.0000 0.0000 -0.0156 ******* writing restart file: .//cp_91.save restart file written in 0.779 sec. 1501 0.00016 0.0 697.6 -17.20279 -17.20279 -17.19948 -17.23639 0.0000 0.0000 -0.0155 ******* 1502 0.00017 0.0 735.7 -17.20276 -17.20276 -17.19926 -17.23648 0.0000 0.0000 -0.0155 ******* 1503 0.00018 0.0 775.5 -17.20272 -17.20272 -17.19904 -17.23658 0.0000 0.0000 -0.0154 ******* 1504 0.00019 0.0 817.0 -17.20269 -17.20269 -17.19880 -17.23669 0.0000 0.0000 -0.0153 ******* 1505 0.00020 0.0 860.2 -17.20265 -17.20265 -17.19856 -17.23680 0.0000 0.0000 -0.0152 ******* 1506 0.00021 0.0 905.2 -17.20261 -17.20261 -17.19831 -17.23691 0.0000 0.0000 -0.0151 ******* 1507 0.00022 0.0 951.8 -17.20256 -17.20256 -17.19804 -17.23704 0.0000 0.0000 -0.0150 ******* 1508 0.00023 0.0 1000.2 -17.20252 -17.20252 -17.19777 -17.23717 0.0000 0.0000 -0.0149 ******* 1509 0.00024 0.0 1050.2 -17.20247 -17.20247 -17.19748 -17.23730 0.0000 0.0000 -0.0148 ******* 1510 0.00026 0.0 1101.8 -17.20242 -17.20242 -17.19719 -17.23745 0.0000 0.0000 -0.0147 ******* 1511 0.00027 0.0 1154.9 -17.20237 -17.20237 -17.19689 -17.23760 0.0000 0.0000 -0.0145 ******* 1512 0.00028 0.0 1209.5 -17.20232 -17.20232 -17.19657 -17.23776 0.0000 0.0000 -0.0144 ******* 1513 0.00030 0.0 1265.4 -17.20226 -17.20226 -17.19625 -17.23793 0.0000 0.0000 -0.0143 ******* 1514 0.00031 0.0 1322.5 -17.20221 -17.20221 -17.19592 -17.23811 0.0000 0.0000 -0.0141 ******* 1515 0.00033 0.0 1380.6 -17.20213 -17.20213 -17.19558 -17.23829 0.0000 0.0000 -0.0139 ******* 1516 0.00035 0.0 1439.6 -17.20207 -17.20207 -17.19523 -17.23848 0.0000 0.0000 -0.0138 ******* 1517 0.00036 0.0 1499.3 -17.20201 -17.20201 -17.19489 -17.23869 0.0000 0.0000 -0.0136 ******* 1518 0.00038 0.0 1559.4 -17.20194 -17.20194 -17.19453 -17.23891 0.0000 0.0000 -0.0134 ******* 1519 0.00040 0.0 1619.8 -17.20187 -17.20187 -17.19418 -17.23914 0.0000 0.0000 -0.0132 ******* 1520 0.00042 0.0 1680.1 -17.20180 -17.20180 -17.19382 -17.23938 0.0000 0.0000 -0.0129 ******* 1521 0.00044 0.0 1740.0 -17.20173 -17.20173 -17.19347 -17.23963 0.0000 0.0000 -0.0127 ******* 1522 0.00046 0.0 1799.2 -17.20166 -17.20166 -17.19311 -17.23989 0.0000 0.0000 -0.0125 ******* 1523 0.00048 0.0 1857.5 -17.20158 -17.20158 -17.19276 -17.24016 0.0000 0.0000 -0.0122 ******* 1524 0.00050 0.0 1914.3 -17.20151 -17.20151 -17.19242 -17.24045 0.0000 0.0000 -0.0120 ******* 1525 0.00052 0.0 1969.5 -17.20143 -17.20143 -17.19208 -17.24075 0.0000 0.0000 -0.0117 ******* 1526 0.00054 0.0 2022.6 -17.20136 -17.20136 -17.19175 -17.24106 0.0000 0.0000 -0.0115 ******* 1527 0.00056 0.0 2073.2 -17.20128 -17.20128 -17.19143 -17.24138 0.0000 0.0000 -0.0112 ******* 1528 0.00058 0.0 2121.0 -17.20120 -17.20120 -17.19113 -17.24171 0.0000 0.0000 -0.0109 ******* 1529 0.00060 0.0 2165.5 -17.20113 -17.20113 -17.19084 -17.24206 0.0000 0.0000 -0.0106 ******* * Physical Quantities at step: 1530 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20105 Hartree a.u. kinetic energy = 7.84307 Hartree a.u. electrostatic energy = -22.94982 Hartree a.u. esr = 0.11890 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40635 Hartree a.u. n-l pseudopotential energy = 4.51207 Hartree a.u. exchange-correlation energy = -4.20003 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.41 -12.21 -8.54 -6.49 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.119231E+01 0.573797E+00 0.567067E+00 H -0.310594E+00 -0.115605E+01 -0.129263E+01 O -0.363113E+00 -0.439820E+00 0.432779E+00 ATOMIC_VELOCITIES H 0.784212E-03 -0.963400E-03 -0.439159E-03 H 0.264347E-03 -0.275199E-02 0.103340E-02 O -0.660577E-04 0.234064E-03 -0.374362E-04 Forces acting on atoms (au): H -0.122168E-01 0.116298E-01 0.670920E-02 H -0.186821E-02 0.422010E-01 -0.596390E-02 O 0.131507E-01 -0.286645E-01 -0.409661E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1010.30 0.6062 2 185.90 0.0063 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1530 0.00062 0.0 2206.5 -17.20105 -17.20105 -17.19057 -17.24242 0.0000 0.0000 -0.0103 ******* writing restart file: .//cp_91.save restart file written in 0.778 sec. 1531 0.00064 0.0 2243.5 -17.20098 -17.20098 -17.19032 -17.24279 0.0000 0.0000 -0.0100 ******* 1532 0.00066 0.0 2276.3 -17.20090 -17.20090 -17.19009 -17.24318 0.0000 0.0000 -0.0097 ******* 1533 0.00068 0.0 2304.6 -17.20083 -17.20083 -17.18989 -17.24357 0.0000 0.0000 -0.0094 ******* 1534 0.00070 0.0 2328.0 -17.20076 -17.20076 -17.18971 -17.24398 0.0000 0.0000 -0.0090 ******* 1535 0.00072 0.0 2346.4 -17.20070 -17.20070 -17.18955 -17.24440 0.0000 0.0000 -0.0087 ******* 1536 0.00074 0.0 2359.5 -17.20064 -17.20064 -17.18943 -17.24483 0.0000 0.0000 -0.0084 ******* 1537 0.00075 0.0 2367.3 -17.20058 -17.20058 -17.18933 -17.24527 0.0000 0.0000 -0.0080 ******* 1538 0.00077 0.0 2369.6 -17.20052 -17.20052 -17.18927 -17.24572 0.0000 0.0000 -0.0077 ******* 1539 0.00078 0.0 2366.5 -17.20048 -17.20048 -17.18923 -17.24618 0.0000 0.0000 -0.0074 ******* 1540 0.00080 0.0 2357.8 -17.20043 -17.20043 -17.18923 -17.24665 0.0000 0.0000 -0.0071 ******* 1541 0.00081 0.0 2343.7 -17.20039 -17.20039 -17.18926 -17.24713 0.0000 0.0000 -0.0067 ******* 1542 0.00082 0.0 2324.3 -17.20036 -17.20036 -17.18932 -17.24762 0.0000 0.0000 -0.0064 ******* 1543 0.00083 0.0 2299.8 -17.20033 -17.20033 -17.18941 -17.24811 0.0000 0.0000 -0.0061 ******* 1544 0.00083 0.0 2270.3 -17.20031 -17.20031 -17.18952 -17.24860 0.0000 0.0000 -0.0058 ******* 1545 0.00084 0.0 2236.1 -17.20029 -17.20029 -17.18967 -17.24910 0.0000 0.0000 -0.0055 ******* 1546 0.00084 0.0 2197.5 -17.20028 -17.20028 -17.18984 -17.24961 0.0000 0.0000 -0.0051 ******* 1547 0.00085 0.0 2154.9 -17.20028 -17.20028 -17.19004 -17.25012 0.0000 0.0000 -0.0048 ******* 1548 0.00085 0.0 2108.5 -17.20028 -17.20028 -17.19027 -17.25062 0.0000 0.0000 -0.0046 ******* 1549 0.00085 0.0 2058.7 -17.20029 -17.20029 -17.19051 -17.25113 0.0000 0.0000 -0.0043 ******* 1550 0.00084 0.0 2006.0 -17.20031 -17.20031 -17.19078 -17.25164 0.0000 0.0000 -0.0040 ******* 1551 0.00084 0.0 1950.7 -17.20033 -17.20033 -17.19106 -17.25215 0.0000 0.0000 -0.0037 ******* 1552 0.00083 0.0 1893.2 -17.20036 -17.20036 -17.19136 -17.25265 0.0000 0.0000 -0.0035 ******* 1553 0.00082 0.0 1833.9 -17.20039 -17.20039 -17.19168 -17.25315 0.0000 0.0000 -0.0032 ******* 1554 0.00081 0.0 1773.1 -17.20043 -17.20043 -17.19201 -17.25364 0.0000 0.0000 -0.0030 ******* 1555 0.00080 0.0 1711.4 -17.20047 -17.20047 -17.19234 -17.25413 0.0000 0.0000 -0.0027 ******* 1556 0.00079 0.0 1648.9 -17.20052 -17.20052 -17.19269 -17.25462 0.0000 0.0000 -0.0025 ******* 1557 0.00078 0.0 1586.1 -17.20057 -17.20057 -17.19304 -17.25509 0.0000 0.0000 -0.0023 ******* 1558 0.00076 0.0 1523.3 -17.20063 -17.20063 -17.19339 -17.25556 0.0000 0.0000 -0.0021 ******* 1559 0.00075 0.0 1460.8 -17.20069 -17.20069 -17.19375 -17.25602 0.0000 0.0000 -0.0019 ******* * Physical Quantities at step: 1560 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20075 Hartree a.u. kinetic energy = 7.83392 Hartree a.u. electrostatic energy = -22.94843 Hartree a.u. esr = 0.11669 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.39966 Hartree a.u. n-l pseudopotential energy = 4.51004 Hartree a.u. exchange-correlation energy = -4.19662 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.40 -12.21 -8.53 -6.50 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.125663E+01 0.483117E+00 0.530359E+00 H -0.282884E+00 -0.138438E+01 -0.118050E+01 O -0.368911E+00 -0.419723E+00 0.428028E+00 ATOMIC_VELOCITIES H 0.536336E-03 -0.900952E-03 -0.320108E-03 H 0.308655E-03 -0.191530E-02 0.128947E-02 O -0.532332E-04 0.177420E-03 -0.610682E-04 Forces acting on atoms (au): H -0.116257E-01 0.133609E-01 0.595648E-02 H -0.284348E-02 0.423104E-01 -0.967262E-02 O 0.100288E-01 -0.304993E-01 0.279849E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 640.98 0.9063 2 116.79 0.0098 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1560 0.00073 0.0 1398.7 -17.20075 -17.20075 -17.19411 -17.25647 0.0000 0.0000 -0.0017 ******* writing restart file: .//cp_91.save restart file written in 0.788 sec. 1561 0.00071 0.0 1337.5 -17.20082 -17.20082 -17.19447 -17.25691 0.0000 0.0000 -0.0016 ******* 1562 0.00070 0.0 1277.3 -17.20089 -17.20089 -17.19482 -17.25734 0.0000 0.0000 -0.0014 ******* 1563 0.00068 0.0 1218.2 -17.20096 -17.20096 -17.19517 -17.25775 0.0000 0.0000 -0.0013 ******* 1564 0.00066 0.0 1160.5 -17.20103 -17.20103 -17.19552 -17.25816 0.0000 0.0000 -0.0011 ******* 1565 0.00064 0.0 1104.3 -17.20111 -17.20111 -17.19586 -17.25856 0.0000 0.0000 -0.0010 ******* 1566 0.00062 0.0 1049.7 -17.20118 -17.20118 -17.19620 -17.25894 0.0000 0.0000 -0.0009 ******* 1567 0.00060 0.0 996.8 -17.20126 -17.20126 -17.19652 -17.25931 0.0000 0.0000 -0.0007 ******* 1568 0.00058 0.0 945.6 -17.20133 -17.20133 -17.19684 -17.25967 0.0000 0.0000 -0.0006 ******* 1569 0.00056 0.0 896.3 -17.20141 -17.20141 -17.19715 -17.26001 0.0000 0.0000 -0.0005 ******* 1570 0.00054 0.0 848.8 -17.20148 -17.20148 -17.19745 -17.26035 0.0000 0.0000 -0.0004 ******* 1571 0.00052 0.0 803.1 -17.20156 -17.20156 -17.19774 -17.26067 0.0000 0.0000 -0.0004 ******* 1572 0.00050 0.0 759.4 -17.20163 -17.20163 -17.19803 -17.26098 0.0000 0.0000 -0.0003 ******* 1573 0.00048 0.0 717.5 -17.20171 -17.20171 -17.19830 -17.26127 0.0000 0.0000 -0.0002 ******* 1574 0.00046 0.0 677.5 -17.20178 -17.20178 -17.19856 -17.26156 0.0000 0.0000 -0.0001 ******* 1575 0.00044 0.0 639.2 -17.20185 -17.20185 -17.19881 -17.26183 0.0000 0.0000 -0.0001 ******* 1576 0.00042 0.0 602.8 -17.20192 -17.20192 -17.19905 -17.26209 0.0000 0.0000 0.0000 ******* 1577 0.00040 0.0 568.1 -17.20198 -17.20198 -17.19928 -17.26234 0.0000 0.0000 0.0000 ******* 1578 0.00038 0.0 535.1 -17.20205 -17.20205 -17.19951 -17.26258 0.0000 0.0000 0.0000 ******* 1579 0.00036 0.0 503.7 -17.20211 -17.20211 -17.19972 -17.26281 0.0000 0.0000 0.0001 ******* 1580 0.00035 0.0 473.9 -17.20217 -17.20217 -17.19992 -17.26303 0.0000 0.0000 0.0001 ******* 1581 0.00033 0.0 445.7 -17.20223 -17.20223 -17.20011 -17.26323 0.0000 0.0000 0.0001 ******* 1582 0.00031 0.0 418.9 -17.20228 -17.20228 -17.20029 -17.26343 0.0000 0.0000 0.0002 ******* 1583 0.00030 0.0 393.6 -17.20234 -17.20234 -17.20047 -17.26362 0.0000 0.0000 0.0002 ******* 1584 0.00028 0.0 369.6 -17.20239 -17.20239 -17.20064 -17.26380 0.0000 0.0000 0.0002 ******* 1585 0.00027 0.0 346.9 -17.20244 -17.20244 -17.20080 -17.26397 0.0000 0.0000 0.0002 ******* 1586 0.00026 0.0 325.5 -17.20249 -17.20249 -17.20095 -17.26413 0.0000 0.0000 0.0002 ******* 1587 0.00024 0.0 305.2 -17.20254 -17.20254 -17.20109 -17.26429 0.0000 0.0000 0.0002 ******* 1588 0.00023 0.0 286.1 -17.20258 -17.20258 -17.20122 -17.26443 0.0000 0.0000 0.0002 ******* 1589 0.00022 0.0 268.1 -17.20263 -17.20263 -17.20135 -17.26457 0.0000 0.0000 0.0002 ******* * Physical Quantities at step: 1590 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20267 Hartree a.u. kinetic energy = 7.84310 Hartree a.u. electrostatic energy = -22.94462 Hartree a.u. esr = 0.12169 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41448 Hartree a.u. n-l pseudopotential energy = 4.51362 Hartree a.u. exchange-correlation energy = -4.20029 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.27 -8.61 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.128665E+01 0.423474E+00 0.511705E+00 H -0.260037E+00 -0.149030E+01 -0.108663E+01 O -0.372242E+00 -0.409293E+00 0.423289E+00 ATOMIC_VELOCITIES H 0.181288E-03 -0.438897E-03 -0.112525E-03 H 0.194205E-03 -0.620810E-03 0.730242E-03 O -0.236555E-04 0.667600E-04 -0.389153E-04 Forces acting on atoms (au): H -0.429709E-02 0.860871E-02 0.310390E-02 H -0.259610E-02 0.152744E-01 -0.133686E-01 O 0.120319E-02 -0.730802E-02 0.126034E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 115.52 1.0934 2 20.05 0.0119 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1590 0.00021 0.0 251.1 -17.20267 -17.20267 -17.20147 -17.26470 0.0000 0.0000 0.0002 ******* writing restart file: .//cp_91.save restart file written in 0.789 sec. 1591 0.00020 0.0 235.1 -17.20270 -17.20270 -17.20159 -17.26483 0.0000 0.0000 0.0002 ******* 1592 0.00019 0.0 220.0 -17.20274 -17.20274 -17.20170 -17.26495 0.0000 0.0000 0.0002 ******* 1593 0.00018 0.0 205.8 -17.20278 -17.20278 -17.20180 -17.26506 0.0000 0.0000 0.0002 ******* 1594 0.00017 0.0 192.4 -17.20281 -17.20281 -17.20190 -17.26516 0.0000 0.0000 0.0001 ******* 1595 0.00016 0.0 179.8 -17.20284 -17.20284 -17.20199 -17.26526 0.0000 0.0000 0.0001 ******* 1596 0.00015 0.0 168.0 -17.20287 -17.20287 -17.20207 -17.26536 0.0000 0.0000 0.0001 ******* 1597 0.00014 0.0 156.9 -17.20290 -17.20290 -17.20216 -17.26545 0.0000 0.0000 0.0001 ******* 1598 0.00013 0.0 146.5 -17.20293 -17.20293 -17.20223 -17.26553 0.0000 0.0000 0.0001 ******* 1599 0.00013 0.0 136.7 -17.20295 -17.20295 -17.20230 -17.26561 0.0000 0.0000 0.0000 ******* 1600 0.00012 0.0 127.6 -17.20298 -17.20298 -17.20237 -17.26568 0.0000 0.0000 0.0000 ******* 1601 0.00011 0.0 119.0 -17.20300 -17.20300 -17.20244 -17.26576 0.0000 0.0000 0.0000 ******* 1602 0.00010 0.0 111.0 -17.20302 -17.20302 -17.20250 -17.26582 0.0000 0.0000 0.0000 ******* 1603 0.00010 0.0 103.5 -17.20304 -17.20304 -17.20255 -17.26589 0.0000 0.0000 -0.0001 ******* 1604 0.00009 0.0 96.5 -17.20306 -17.20306 -17.20261 -17.26594 0.0000 0.0000 -0.0001 ******* 1605 0.00009 0.0 89.9 -17.20308 -17.20308 -17.20266 -17.26600 0.0000 0.0000 -0.0001 ******* 1606 0.00008 0.0 83.8 -17.20310 -17.20310 -17.20270 -17.26605 0.0000 0.0000 -0.0002 ******* 1607 0.00008 0.0 78.1 -17.20312 -17.20312 -17.20275 -17.26610 0.0000 0.0000 -0.0002 ******* 1608 0.00007 0.0 72.8 -17.20313 -17.20313 -17.20279 -17.26615 0.0000 0.0000 -0.0002 ******* 1609 0.00007 0.0 67.8 -17.20315 -17.20315 -17.20283 -17.26619 0.0000 0.0000 -0.0003 ******* 1610 0.00006 0.0 63.2 -17.20316 -17.20316 -17.20286 -17.26623 0.0000 0.0000 -0.0003 ******* 1611 0.00006 0.0 58.9 -17.20318 -17.20318 -17.20290 -17.26627 0.0000 0.0000 -0.0004 ******* 1612 0.00006 0.0 55.0 -17.20319 -17.20319 -17.20293 -17.26631 0.0000 0.0000 -0.0004 ******* 1613 0.00005 0.0 51.3 -17.20320 -17.20320 -17.20296 -17.26634 0.0000 0.0000 -0.0004 ******* 1614 0.00005 0.0 47.8 -17.20321 -17.20321 -17.20299 -17.26637 0.0000 0.0000 -0.0005 ******* 1615 0.00005 0.0 44.6 -17.20322 -17.20322 -17.20301 -17.26640 0.0000 0.0000 -0.0005 ******* 1616 0.00004 0.0 41.7 -17.20324 -17.20324 -17.20304 -17.26643 0.0000 0.0000 -0.0006 ******* 1617 0.00004 0.0 38.9 -17.20325 -17.20325 -17.20306 -17.26646 0.0000 0.0000 -0.0006 ******* 1618 0.00004 0.0 36.4 -17.20325 -17.20325 -17.20308 -17.26648 0.0000 0.0000 -0.0006 ******* 1619 0.00004 0.0 34.0 -17.20326 -17.20326 -17.20310 -17.26651 0.0000 0.0000 -0.0007 ******* * Physical Quantities at step: 1620 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20327 Hartree a.u. kinetic energy = 7.85395 Hartree a.u. electrostatic energy = -22.94611 Hartree a.u. esr = 0.12434 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42258 Hartree a.u. n-l pseudopotential energy = 4.51574 Hartree a.u. exchange-correlation energy = -4.20427 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.25 -8.62 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.129722E+01 0.397910E+00 0.506727E+00 H -0.247189E+00 -0.152609E+01 -0.104779E+01 O -0.373717E+00 -0.405427E+00 0.421156E+00 ATOMIC_VELOCITIES H 0.782209E-04 -0.163278E-03 -0.118115E-04 H 0.969612E-04 -0.265381E-03 0.190461E-03 O -0.110362E-04 0.270050E-04 -0.112547E-04 Forces acting on atoms (au): H -0.123488E-02 0.424933E-02 0.119844E-02 H -0.194607E-02 0.393559E-02 -0.740107E-02 O 0.557988E-03 -0.226429E-02 0.372237E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 14.41 1.1673 2 3.00 0.0128 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1620 0.00003 0.0 31.8 -17.20327 -17.20327 -17.20312 -17.26653 0.0000 0.0000 -0.0007 ******* writing restart file: .//cp_91.save restart file written in 0.819 sec. 1621 0.00003 0.0 29.8 -17.20328 -17.20328 -17.20314 -17.26655 0.0000 0.0000 -0.0008 ******* 1622 0.00003 0.0 27.9 -17.20329 -17.20329 -17.20316 -17.26657 0.0000 0.0000 -0.0008 ******* 1623 0.00003 0.0 26.2 -17.20330 -17.20330 -17.20317 -17.26659 0.0000 0.0000 -0.0009 ******* 1624 0.00003 0.0 24.5 -17.20330 -17.20330 -17.20319 -17.26660 0.0000 0.0000 -0.0009 ******* 1625 0.00003 0.0 23.0 -17.20331 -17.20331 -17.20320 -17.26662 0.0000 0.0000 -0.0009 ******* 1626 0.00002 0.0 21.6 -17.20332 -17.20332 -17.20321 -17.26663 0.0000 0.0000 -0.0010 ******* 1627 0.00002 0.0 20.3 -17.20332 -17.20332 -17.20322 -17.26665 0.0000 0.0000 -0.0010 ******* 1628 0.00002 0.0 19.1 -17.20333 -17.20333 -17.20324 -17.26666 0.0000 0.0000 -0.0011 ******* 1629 0.00002 0.0 18.0 -17.20333 -17.20333 -17.20325 -17.26667 0.0000 0.0000 -0.0011 ******* 1630 0.00002 0.0 16.9 -17.20334 -17.20334 -17.20326 -17.26669 0.0000 0.0000 -0.0012 ******* 1631 0.00002 0.0 15.9 -17.20334 -17.20334 -17.20327 -17.26670 0.0000 0.0000 -0.0012 ******* 1632 0.00002 0.0 15.0 -17.20335 -17.20335 -17.20328 -17.26671 0.0000 0.0000 -0.0013 ******* 1633 0.00002 0.0 14.2 -17.20335 -17.20335 -17.20328 -17.26672 0.0000 0.0000 -0.0013 ******* 1634 0.00001 0.0 13.3 -17.20335 -17.20335 -17.20329 -17.26673 0.0000 0.0000 -0.0014 ******* 1635 0.00001 0.0 12.6 -17.20336 -17.20336 -17.20330 -17.26673 0.0000 0.0000 -0.0014 ******* 1636 0.00001 0.0 11.9 -17.20336 -17.20336 -17.20331 -17.26674 0.0000 0.0000 -0.0014 ******* 1637 0.00001 0.0 11.2 -17.20337 -17.20337 -17.20331 -17.26675 0.0000 0.0000 -0.0015 ******* 1638 0.00001 0.0 10.5 -17.20337 -17.20337 -17.20332 -17.26676 0.0000 0.0000 -0.0015 ******* 1639 0.00001 0.0 9.9 -17.20337 -17.20337 -17.20332 -17.26677 0.0000 0.0000 -0.0016 ******* 1640 0.00001 0.0 9.4 -17.20337 -17.20337 -17.20333 -17.26677 0.0000 0.0000 -0.0016 ******* 1641 0.00001 0.0 8.8 -17.20338 -17.20338 -17.20334 -17.26678 0.0000 0.0000 -0.0017 ******* 1642 0.00001 0.0 8.3 -17.20338 -17.20338 -17.20334 -17.26678 0.0000 0.0000 -0.0017 ******* 1643 0.00001 0.0 7.8 -17.20338 -17.20338 -17.20335 -17.26679 0.0000 0.0000 -0.0018 ******* 1644 0.00001 0.0 7.4 -17.20338 -17.20338 -17.20335 -17.26680 0.0000 0.0000 -0.0018 ******* 1645 0.00001 0.0 6.9 -17.20339 -17.20339 -17.20335 -17.26680 0.0000 0.0000 -0.0019 ******* 1646 0.00001 0.0 6.5 -17.20339 -17.20339 -17.20336 -17.26681 0.0000 0.0000 -0.0019 ******* 1647 0.00001 0.0 6.1 -17.20339 -17.20339 -17.20336 -17.26681 0.0000 0.0000 -0.0020 ******* 1648 0.00001 0.0 5.8 -17.20339 -17.20339 -17.20337 -17.26681 0.0000 0.0000 -0.0020 ******* 1649 0.00001 0.0 5.4 -17.20339 -17.20339 -17.20337 -17.26682 0.0000 0.0000 -0.0021 ******* * Physical Quantities at step: 1650 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20340 Hartree a.u. kinetic energy = 7.85169 Hartree a.u. electrostatic energy = -22.94706 Hartree a.u. esr = 0.12272 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41875 Hartree a.u. n-l pseudopotential energy = 4.51403 Hartree a.u. exchange-correlation energy = -4.20330 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.22 -8.61 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130245E+01 0.389340E+00 0.507875E+00 H -0.241775E+00 -0.154373E+01 -0.104008E+01 O -0.374388E+00 -0.403776E+00 0.420598E+00 ATOMIC_VELOCITIES H 0.393560E-04 -0.462953E-04 0.306616E-04 H 0.275126E-04 -0.130405E-03 0.363322E-04 O -0.421263E-05 0.111319E-04 -0.422052E-05 Forces acting on atoms (au): H -0.937326E-03 0.163285E-02 0.214949E-03 H -0.128783E-02 0.318846E-02 -0.626401E-03 O 0.172459E-02 -0.299531E-02 -0.260028E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.29 1.1973 2 0.49 0.0132 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1650 0.00001 0.0 5.1 -17.20340 -17.20340 -17.20337 -17.26682 0.0000 0.0000 -0.0021 ******* writing restart file: .//cp_91.save restart file written in 0.798 sec. 1651 0.00001 0.0 4.8 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0021 ******* 1652 0.00001 0.0 4.5 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0022 ******* 1653 0.00001 0.0 4.2 -17.20340 -17.20340 -17.20338 -17.26683 0.0000 0.0000 -0.0022 ******* 1654 0.00000 0.0 3.9 -17.20340 -17.20340 -17.20338 -17.26684 0.0000 0.0000 -0.0023 ******* 1655 0.00000 0.0 3.7 -17.20340 -17.20340 -17.20339 -17.26684 0.0000 0.0000 -0.0023 ******* 1656 0.00000 0.0 3.5 -17.20340 -17.20340 -17.20339 -17.26684 0.0000 0.0000 -0.0024 ******* 1657 0.00000 0.0 3.3 -17.20341 -17.20341 -17.20339 -17.26684 0.0000 0.0000 -0.0024 ******* 1658 0.00000 0.0 3.1 -17.20341 -17.20341 -17.20339 -17.26685 0.0000 0.0000 -0.0025 ******* 1659 0.00000 0.0 2.9 -17.20341 -17.20341 -17.20339 -17.26685 0.0000 0.0000 -0.0025 ******* 1660 0.00000 0.0 2.7 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0026 ******* 1661 0.00000 0.0 2.5 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0026 ******* 1662 0.00000 0.0 2.4 -17.20341 -17.20341 -17.20340 -17.26685 0.0000 0.0000 -0.0027 ******* 1663 0.00000 0.0 2.3 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0027 ******* 1664 0.00000 0.0 2.1 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0028 ******* 1665 0.00000 0.0 2.0 -17.20341 -17.20341 -17.20340 -17.26686 0.0000 0.0000 -0.0028 ******* 1666 0.00000 0.0 1.9 -17.20341 -17.20341 -17.20341 -17.26686 0.0000 0.0000 -0.0029 ******* 1667 0.00000 0.0 1.8 -17.20342 -17.20342 -17.20341 -17.26686 0.0000 0.0000 -0.0029 ******* 1668 0.00000 0.0 1.8 -17.20342 -17.20342 -17.20341 -17.26686 0.0000 0.0000 -0.0030 ******* 1669 0.00000 0.0 1.7 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0030 ******* 1670 0.00000 0.0 1.6 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0030 ******* 1671 0.00000 0.0 1.6 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0031 ******* 1672 0.00000 0.0 1.5 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0031 ******* 1673 0.00000 0.0 1.5 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0032 ******* 1674 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0032 ******* 1675 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0033 ******* 1676 0.00000 0.0 1.4 -17.20342 -17.20342 -17.20341 -17.26687 0.0000 0.0000 -0.0033 ******* 1677 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26687 0.0000 0.0000 -0.0034 ******* 1678 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0034 ******* 1679 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0035 ******* * Physical Quantities at step: 1680 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20342 Hartree a.u. kinetic energy = 7.84902 Hartree a.u. electrostatic energy = -22.94640 Hartree a.u. esr = 0.12219 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41721 Hartree a.u. n-l pseudopotential energy = 4.51350 Hartree a.u. exchange-correlation energy = -4.20234 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.23 -8.61 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130436E+01 0.387248E+00 0.511397E+00 H -0.241396E+00 -0.155056E+01 -0.103630E+01 O -0.374532E+00 -0.403214E+00 0.420138E+00 ATOMIC_VELOCITIES H 0.446333E-05 -0.790448E-05 0.445595E-04 H -0.140564E-04 -0.335807E-04 0.506152E-04 O 0.604348E-06 0.261351E-05 -0.599588E-05 Forces acting on atoms (au): H -0.632700E-03 0.542367E-03 -0.207948E-03 H -0.462939E-03 0.143004E-02 -0.225864E-03 O 0.880307E-03 -0.359255E-03 -0.377225E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.58 1.2071 2 0.13 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1680 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0035 ******* writing restart file: .//cp_91.save restart file written in 0.789 sec. 1681 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0036 ******* 1682 0.00000 0.0 1.3 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0036 ******* 1683 0.00000 0.0 1.2 -17.20342 -17.20342 -17.20342 -17.26688 0.0000 0.0000 -0.0037 ******* 1684 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0037 ******* 1685 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0038 ******* 1686 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0038 ******* 1687 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0039 ******* 1688 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0039 ******* 1689 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0040 ******* 1690 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.26688 0.0000 0.0000 -0.0040 ******* in while: event_index 7 ======================================== EMPLOY RULES: CURRENT_NFI= 1691 event_index= 7 event_step== 1691 ======================================== RULE EVENT: tempw 500.000000000000 in while after: event_index 8 1691 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 ******* 1692 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 ******* 1693 0.00000 0.0 1.2 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0041 ******* 1694 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0042 ******* 1695 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0042 ******* 1696 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30919 0.0000 0.0000 -0.0043 ******* 1697 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0043 ******* 1698 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0044 ******* 1699 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20342 -17.30920 0.0000 0.0000 -0.0044 ******* 1700 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0045 ******* 1701 0.00000 0.0 1.1 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0045 ******* 1702 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0046 ******* 1703 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0046 ******* 1704 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0047 ******* 1705 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0047 ******* 1706 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0048 ******* 1707 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0048 ******* 1708 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0049 ******* 1709 0.00000 0.0 1.0 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0049 ******* * Physical Quantities at step: 1710 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20343 Hartree a.u. kinetic energy = 7.85029 Hartree a.u. electrostatic energy = -22.94633 Hartree a.u. esr = 0.12289 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41889 Hartree a.u. n-l pseudopotential energy = 4.51439 Hartree a.u. exchange-correlation energy = -4.20290 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.25 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130380E+01 0.387196E+00 0.515565E+00 H -0.243467E+00 -0.155237E+01 -0.103232E+01 O -0.374366E+00 -0.403097E+00 0.419625E+00 ATOMIC_VELOCITIES H -0.127867E-04 0.513932E-05 0.469768E-04 H -0.281137E-04 -0.178030E-04 0.293915E-04 O 0.257667E-05 0.797796E-06 -0.481109E-05 Forces acting on atoms (au): H 0.930957E-05 0.192236E-03 -0.468991E-03 H 0.173525E-03 -0.310453E-05 -0.111856E-02 O -0.326352E-03 0.658697E-03 0.103845E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.42 1.2082 2 0.09 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1710 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0050 ******* writing restart file: .//cp_91.save restart file written in 0.800 sec. 1711 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0050 ******* 1712 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0051 ******* 1713 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0051 ******* 1714 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 ******* 1715 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 ******* 1716 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0052 ******* 1717 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0053 ******* 1718 0.00000 0.0 0.9 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0053 ******* 1719 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0054 ******* 1720 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0054 ******* 1721 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0055 ******* 1722 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0055 ******* 1723 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0056 ******* 1724 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0056 ******* 1725 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30920 0.0000 0.0000 -0.0057 ******* 1726 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0057 ******* 1727 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0058 ******* 1728 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0058 ******* 1729 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0059 ******* 1730 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0059 ******* 1731 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0060 ******* 1732 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0060 ******* 1733 0.00000 0.0 0.8 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0061 ******* 1734 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0061 ******* 1735 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0062 ******* 1736 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0062 ******* 1737 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0063 ******* 1738 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0063 ******* 1739 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 ******* * Physical Quantities at step: 1740 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20343 Hartree a.u. kinetic energy = 7.85098 Hartree a.u. electrostatic energy = -22.94688 Hartree a.u. esr = 0.12301 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41912 Hartree a.u. n-l pseudopotential energy = 4.51480 Hartree a.u. exchange-correlation energy = -4.20321 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.26 -8.59 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130271E+01 0.388006E+00 0.519688E+00 H -0.245953E+00 -0.155444E+01 -0.103130E+01 O -0.374141E+00 -0.403017E+00 0.419301E+00 ATOMIC_VELOCITIES H -0.911637E-05 0.117858E-04 0.436234E-04 H -0.251410E-04 -0.254191E-04 -0.163474E-05 O 0.215817E-05 0.858879E-06 -0.264523E-05 Forces acting on atoms (au): H 0.291020E-03 -0.790506E-04 -0.707684E-03 H 0.477463E-03 0.393848E-03 -0.298055E-03 O -0.599252E-03 -0.270363E-03 -0.554953E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.33 1.2078 2 0.04 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1740 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 1741 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0064 ******* 1742 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0065 ******* 1743 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0065 ******* 1744 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0066 ******* 1745 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0066 ******* 1746 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0067 ******* 1747 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0067 ******* 1748 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0068 ******* 1749 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0068 ******* 1750 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0069 ******* 1751 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0069 ******* 1752 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0070 ******* 1753 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0070 ******* 1754 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0071 ******* 1755 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0071 ******* 1756 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0072 ******* 1757 0.00000 0.0 0.5 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0072 ******* 1758 0.00000 0.0 0.5 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0073 ******* 1759 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0073 ******* 1760 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0074 ******* 1761 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0074 ******* 1762 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 ******* 1763 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 ******* 1764 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0075 ******* 1765 0.00000 0.0 0.4 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0076 ******* 1766 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0076 ******* 1767 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0077 ******* 1768 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0077 ******* 1769 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0078 ******* * Physical Quantities at step: 1770 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20344 Hartree a.u. kinetic energy = 7.85025 Hartree a.u. electrostatic energy = -22.94705 Hartree a.u. esr = 0.12276 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41842 Hartree a.u. n-l pseudopotential energy = 4.51476 Hartree a.u. exchange-correlation energy = -4.20298 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.26 -8.58 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130224E+01 0.389014E+00 0.523202E+00 H -0.247694E+00 -0.155608E+01 -0.103145E+01 O -0.374001E+00 -0.402977E+00 0.419089E+00 ATOMIC_VELOCITIES H -0.240731E-05 0.849947E-05 0.332316E-04 H -0.119682E-04 -0.751728E-05 0.267936E-05 O 0.905636E-06 -0.618767E-07 -0.226234E-05 Forces acting on atoms (au): H 0.109462E-03 -0.309989E-03 -0.797281E-03 H 0.551058E-03 0.631305E-03 0.189741E-03 O -0.475089E-03 -0.157065E-03 -0.985475E-06 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.13 1.2071 2 0.02 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1770 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0078 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 1771 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0079 ******* 1772 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0079 ******* 1773 0.00000 0.0 0.3 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0080 ******* 1774 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0080 ******* 1775 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0081 ******* 1776 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30921 0.0000 0.0000 -0.0081 ******* 1777 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0082 ******* 1778 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0082 ******* 1779 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0083 ******* 1780 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0083 ******* 1781 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0084 ******* 1782 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0084 ******* 1783 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0085 ******* 1784 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0085 ******* 1785 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0086 ******* 1786 0.00000 0.0 0.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0086 ******* 1787 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 ******* 1788 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 ******* 1789 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0087 ******* 1790 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0088 ******* 1791 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0088 ******* 1792 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0089 ******* 1793 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0089 ******* 1794 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0090 ******* 1795 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0090 ******* 1796 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0091 ******* 1797 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0091 ******* 1798 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0092 ******* 1799 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0092 ******* * Physical Quantities at step: 1800 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20344 Hartree a.u. kinetic energy = 7.85032 Hartree a.u. electrostatic energy = -22.94688 Hartree a.u. esr = 0.12294 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41882 Hartree a.u. n-l pseudopotential energy = 4.51498 Hartree a.u. exchange-correlation energy = -4.20304 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.27 -8.58 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130208E+01 0.389199E+00 0.525493E+00 H -0.247806E+00 -0.155578E+01 -0.103085E+01 O -0.373984E+00 -0.403008E+00 0.418907E+00 ATOMIC_VELOCITIES H -0.159370E-05 -0.557065E-05 0.171132E-04 H 0.111664E-04 0.114247E-04 0.652976E-05 O -0.603066E-06 -0.368799E-06 -0.148947E-05 Forces acting on atoms (au): H 0.308856E-04 -0.226821E-03 -0.645246E-03 H 0.367299E-03 0.105694E-04 -0.311661E-03 O -0.645138E-03 0.538636E-03 0.932783E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.06 1.2058 2 0.01 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1800 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0093 ******* writing restart file: .//cp_91.save restart file written in 0.791 sec. 1801 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0093 ******* 1802 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0094 ******* 1803 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0094 ******* 1804 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0095 ******* 1805 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0095 ******* 1806 0.00000 0.0 0.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0096 ******* 1807 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30921 0.0000 0.0000 -0.0096 ******* 1808 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0097 ******* 1809 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0097 ******* 1810 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0098 ******* 1811 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0098 ******* 1812 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 ******* 1813 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 ******* 1814 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0099 ******* 1815 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0100 ******* 1816 0.00000 0.0 0.2 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0100 ******* 1817 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0101 ******* 1818 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0101 ******* 1819 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0102 ******* 1820 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0102 ******* 1821 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0103 ******* 1822 0.00000 0.0 0.3 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0103 ******* 1823 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0104 ******* 1824 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0104 ******* 1825 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0105 ******* 1826 0.00000 0.0 0.4 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0105 ******* 1827 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0106 ******* 1828 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0106 ******* 1829 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0107 ******* * Physical Quantities at step: 1830 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20343 Hartree a.u. kinetic energy = 7.85101 Hartree a.u. electrostatic energy = -22.94688 Hartree a.u. esr = 0.12314 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41939 Hartree a.u. n-l pseudopotential energy = 4.51511 Hartree a.u. exchange-correlation energy = -4.20328 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.27 -8.59 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130210E+01 0.387967E+00 0.526280E+00 H -0.245426E+00 -0.155457E+01 -0.103105E+01 O -0.374136E+00 -0.403007E+00 0.418869E+00 ATOMIC_VELOCITIES H 0.401237E-05 -0.213084E-04 0.911359E-06 H 0.427840E-04 0.140452E-04 -0.130001E-04 O -0.294810E-05 0.457575E-06 0.761573E-06 Forces acting on atoms (au): H 0.113365E-03 0.136563E-03 -0.310665E-03 H -0.179143E-03 -0.240781E-03 -0.209949E-03 O -0.611628E-03 0.125436E-03 0.444562E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.26 1.2047 2 0.03 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1830 0.00000 0.0 0.5 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0107 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 1831 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0108 ******* 1832 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0108 ******* 1833 0.00000 0.0 0.6 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0109 ******* 1834 0.00000 0.0 0.7 -17.20343 -17.20343 -17.20343 -17.30922 0.0000 0.0000 -0.0109 ******* 1835 0.00000 0.0 0.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0110 ******* 1836 0.00000 0.0 0.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0110 ******* 1837 0.00000 0.0 0.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0110 ******* 1838 0.00000 0.0 0.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0111 ******* 1839 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0111 ******* 1840 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0112 ******* 1841 0.00000 0.0 0.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0112 ******* 1842 0.00000 0.0 1.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0113 ******* 1843 0.00000 0.0 1.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0113 ******* 1844 0.00000 0.0 1.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0114 ******* 1845 0.00000 0.0 1.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0114 ******* 1846 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0115 ******* 1847 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0115 ******* 1848 0.00000 0.0 1.2 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0116 ******* 1849 0.00000 0.0 1.3 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0116 ******* 1850 0.00000 0.0 1.3 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0117 ******* 1851 0.00000 0.0 1.4 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0117 ******* 1852 0.00000 0.0 1.4 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0118 ******* 1853 0.00000 0.0 1.5 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0118 ******* 1854 0.00000 0.0 1.5 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0119 ******* 1855 0.00000 0.0 1.6 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0119 ******* 1856 0.00000 0.0 1.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0120 ******* 1857 0.00000 0.0 1.7 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0120 ******* 1858 0.00000 0.0 1.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 ******* 1859 0.00000 0.0 1.8 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 ******* * Physical Quantities at step: 1860 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20344 Hartree a.u. kinetic energy = 7.85081 Hartree a.u. electrostatic energy = -22.94686 Hartree a.u. esr = 0.12286 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41887 Hartree a.u. n-l pseudopotential energy = 4.51459 Hartree a.u. exchange-correlation energy = -4.20311 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.25 -8.60 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130308E+01 0.385470E+00 0.525843E+00 H -0.239990E+00 -0.155297E+01 -0.103298E+01 O -0.374540E+00 -0.402950E+00 0.419019E+00 ATOMIC_VELOCITIES H 0.181452E-04 -0.339513E-04 -0.902362E-05 H 0.783338E-04 0.251913E-04 -0.264990E-04 O -0.607804E-05 0.551868E-06 0.223788E-05 Forces acting on atoms (au): H -0.178322E-03 0.498344E-03 0.110666E-03 H -0.105720E-02 -0.102693E-03 0.541839E-03 O 0.314561E-03 -0.459890E-03 -0.682065E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.87 1.2045 2 0.13 0.0133 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1860 0.00000 0.0 1.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0121 ******* writing restart file: .//cp_91.save restart file written in 0.779 sec. 1861 0.00000 0.0 1.9 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0122 ******* 1862 0.00000 0.0 2.0 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0122 ******* 1863 0.00000 0.0 2.1 -17.20344 -17.20344 -17.20343 -17.30922 0.0000 0.0000 -0.0123 ******* 1864 0.00000 0.0 2.1 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0123 ******* 1865 0.00000 0.0 2.2 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0124 ******* 1866 0.00000 0.0 2.2 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0124 ******* 1867 0.00000 0.0 2.3 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0125 ******* 1868 0.00000 0.0 2.4 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0125 ******* 1869 0.00000 0.0 2.4 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0126 ******* 1870 0.00000 0.0 2.5 -17.20343 -17.20343 -17.20342 -17.30922 0.0000 0.0000 -0.0126 ******* 1871 0.00000 0.0 2.6 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0127 ******* 1872 0.00000 0.0 2.6 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0127 ******* 1873 0.00000 0.0 2.7 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0128 ******* 1874 0.00000 0.0 2.8 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0128 ******* 1875 0.00000 0.0 2.9 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0129 ******* 1876 0.00000 0.0 2.9 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0129 ******* 1877 0.00000 0.0 3.0 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0130 ******* 1878 0.00000 0.0 3.1 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0130 ******* 1879 0.00000 0.0 3.2 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0131 ******* 1880 0.00000 0.0 3.3 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0131 ******* 1881 0.00000 0.0 3.3 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0132 ******* 1882 0.00000 0.0 3.4 -17.20343 -17.20343 -17.20342 -17.30923 0.0000 0.0000 -0.0132 ******* 1883 0.00000 0.0 3.5 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0132 ******* 1884 0.00000 0.0 3.6 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0133 ******* 1885 0.00000 0.0 3.7 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0133 ******* 1886 0.00000 0.0 3.8 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0134 ******* 1887 0.00000 0.0 3.8 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0134 ******* 1888 0.00000 0.0 3.9 -17.20343 -17.20343 -17.20341 -17.30923 0.0000 0.0000 -0.0135 ******* 1889 0.00000 0.0 4.0 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0135 ******* * Physical Quantities at step: 1890 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20343 Hartree a.u. kinetic energy = 7.85024 Hartree a.u. electrostatic energy = -22.94641 Hartree a.u. esr = 0.12257 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41833 Hartree a.u. n-l pseudopotential energy = 4.51385 Hartree a.u. exchange-correlation energy = -4.20277 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.23 -8.62 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130513E+01 0.381798E+00 0.525117E+00 H -0.231272E+00 -0.154943E+01 -0.103531E+01 O -0.375218E+00 -0.402942E+00 0.419211E+00 ATOMIC_VELOCITIES H 0.245144E-04 -0.482525E-04 -0.304597E-05 H 0.115871E-03 0.549790E-04 -0.252185E-04 O -0.884411E-05 -0.423765E-06 0.178062E-05 Forces acting on atoms (au): H -0.743419E-03 0.887366E-03 0.514183E-03 H -0.216414E-02 -0.713103E-03 0.591172E-03 O 0.154837E-02 -0.203783E-04 -0.684442E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.94 1.2037 2 0.25 0.0134 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1890 0.00000 0.0 4.1 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0136 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 1891 0.00000 0.0 4.2 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0136 ******* 1892 0.00000 0.0 4.3 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0137 ******* 1893 0.00000 0.0 4.4 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0137 ******* 1894 0.00000 0.0 4.5 -17.20343 -17.20343 -17.20341 -17.30924 0.0000 0.0000 -0.0138 ******* 1895 0.00000 0.0 4.6 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0138 ******* 1896 0.00000 0.0 4.7 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0139 ******* 1897 0.00000 0.0 4.8 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0139 ******* 1898 0.00000 0.0 4.9 -17.20343 -17.20343 -17.20340 -17.30924 0.0000 0.0000 -0.0140 ******* 1899 0.00000 0.0 5.0 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0140 ******* 1900 0.00000 0.0 5.2 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0141 ******* 1901 0.00000 0.0 5.3 -17.20342 -17.20342 -17.20340 -17.30924 0.0000 0.0000 -0.0141 ******* 1902 0.00000 0.0 5.4 -17.20342 -17.20342 -17.20340 -17.30925 0.0000 0.0000 -0.0142 ******* 1903 0.00000 0.0 5.5 -17.20342 -17.20342 -17.20340 -17.30925 0.0000 0.0000 -0.0142 ******* 1904 0.00000 0.0 5.6 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0142 ******* 1905 0.00000 0.0 5.8 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0143 ******* 1906 0.00000 0.0 5.9 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0143 ******* 1907 0.00000 0.0 6.0 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0144 ******* 1908 0.00000 0.0 6.2 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0144 ******* 1909 0.00000 0.0 6.3 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0145 ******* 1910 0.00000 0.0 6.4 -17.20342 -17.20342 -17.20339 -17.30925 0.0000 0.0000 -0.0145 ******* 1911 0.00000 0.0 6.6 -17.20342 -17.20342 -17.20339 -17.30926 0.0000 0.0000 -0.0146 ******* 1912 0.00000 0.0 6.7 -17.20342 -17.20342 -17.20338 -17.30926 0.0000 0.0000 -0.0146 ******* 1913 0.00000 0.0 6.9 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0147 ******* 1914 0.00000 0.0 7.1 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0147 ******* 1915 0.00000 0.0 7.2 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0148 ******* 1916 0.00000 0.0 7.4 -17.20341 -17.20341 -17.20338 -17.30926 0.0000 0.0000 -0.0148 ******* 1917 0.00000 0.0 7.6 -17.20341 -17.20341 -17.20337 -17.30926 0.0000 0.0000 -0.0149 ******* 1918 0.00000 0.0 7.8 -17.20341 -17.20341 -17.20337 -17.30926 0.0000 0.0000 -0.0149 ******* 1919 0.00000 0.0 8.0 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 ******* * Physical Quantities at step: 1920 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20341 Hartree a.u. kinetic energy = 7.85053 Hartree a.u. electrostatic energy = -22.94583 Hartree a.u. esr = 0.12261 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41867 Hartree a.u. n-l pseudopotential energy = 4.51331 Hartree a.u. exchange-correlation energy = -4.20275 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.20 -8.64 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130697E+01 0.376775E+00 0.526519E+00 H -0.218965E+00 -0.154319E+01 -0.103824E+01 O -0.376109E+00 -0.403018E+00 0.419308E+00 ATOMIC_VELOCITIES H 0.143619E-04 -0.622392E-04 0.451198E-04 H 0.159204E-03 0.821596E-04 -0.469272E-04 O -0.109344E-04 -0.125496E-05 0.113866E-06 Forces acting on atoms (au): H -0.813192E-03 0.152095E-02 0.536984E-03 H -0.350470E-02 -0.178448E-02 0.414950E-03 O 0.222622E-02 0.522505E-04 -0.746324E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 3.91 1.1996 2 0.37 0.0135 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1920 0.00000 0.0 8.2 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 ******* writing restart file: .//cp_91.save restart file written in 0.788 sec. 1921 0.00000 0.0 8.4 -17.20341 -17.20341 -17.20337 -17.30927 0.0000 0.0000 -0.0150 ******* 1922 0.00000 0.0 8.6 -17.20341 -17.20341 -17.20336 -17.30927 0.0000 0.0000 -0.0151 ******* 1923 0.00000 0.0 8.9 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0151 ******* 1924 0.00000 0.0 9.1 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0152 ******* 1925 0.00000 0.0 9.4 -17.20340 -17.20340 -17.20336 -17.30927 0.0000 0.0000 -0.0152 ******* 1926 0.00000 0.0 9.7 -17.20340 -17.20340 -17.20336 -17.30928 0.0000 0.0000 -0.0153 ******* 1927 0.00000 0.0 9.9 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0153 ******* 1928 0.00000 0.0 10.3 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0154 ******* 1929 0.00000 0.0 10.6 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0154 ******* 1930 0.00000 0.0 10.9 -17.20340 -17.20340 -17.20335 -17.30928 0.0000 0.0000 -0.0155 ******* 1931 0.00000 0.0 11.3 -17.20340 -17.20340 -17.20334 -17.30928 0.0000 0.0000 -0.0155 ******* 1932 0.00000 0.0 11.6 -17.20339 -17.20339 -17.20334 -17.30929 0.0000 0.0000 -0.0156 ******* 1933 0.00000 0.0 12.0 -17.20339 -17.20339 -17.20334 -17.30929 0.0000 0.0000 -0.0156 ******* 1934 0.00000 0.0 12.5 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0157 ******* 1935 0.00000 0.0 12.9 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0157 ******* 1936 0.00000 0.0 13.4 -17.20339 -17.20339 -17.20333 -17.30929 0.0000 0.0000 -0.0158 ******* 1937 0.00000 0.0 13.9 -17.20339 -17.20339 -17.20332 -17.30930 0.0000 0.0000 -0.0158 ******* 1938 0.00000 0.0 14.4 -17.20339 -17.20339 -17.20332 -17.30930 0.0000 0.0000 -0.0158 ******* 1939 0.00000 0.0 15.0 -17.20338 -17.20338 -17.20331 -17.30930 0.0000 0.0000 -0.0159 ******* 1940 0.00000 0.0 15.6 -17.20338 -17.20338 -17.20331 -17.30930 0.0000 0.0000 -0.0159 ******* 1941 0.00000 0.0 16.2 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0160 ******* 1942 0.00000 0.0 16.9 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0160 ******* 1943 0.00000 0.0 17.6 -17.20338 -17.20338 -17.20330 -17.30931 0.0000 0.0000 -0.0161 ******* 1944 0.00000 0.0 18.4 -17.20338 -17.20338 -17.20329 -17.30932 0.0000 0.0000 -0.0161 ******* 1945 0.00001 0.0 19.2 -17.20338 -17.20338 -17.20328 -17.30932 0.0000 0.0000 -0.0162 ******* 1946 0.00001 0.0 20.1 -17.20337 -17.20337 -17.20328 -17.30932 0.0000 0.0000 -0.0162 ******* 1947 0.00001 0.0 21.0 -17.20337 -17.20337 -17.20327 -17.30932 0.0000 0.0000 -0.0163 ******* 1948 0.00001 0.0 22.0 -17.20337 -17.20337 -17.20327 -17.30933 0.0000 0.0000 -0.0163 ******* 1949 0.00001 0.0 23.1 -17.20337 -17.20337 -17.20326 -17.30933 0.0000 0.0000 -0.0164 ******* * Physical Quantities at step: 1950 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85067 Hartree a.u. electrostatic energy = -22.94568 Hartree a.u. esr = 0.12239 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41834 Hartree a.u. n-l pseudopotential energy = 4.51263 Hartree a.u. exchange-correlation energy = -4.20264 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.18 -8.67 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130758E+01 0.371076E+00 0.536498E+00 H -0.202094E+00 -0.153437E+01 -0.104500E+01 O -0.377210E+00 -0.403215E+00 0.419105E+00 ATOMIC_VELOCITIES H -0.143375E-05 -0.606000E-04 0.205516E-03 H 0.220951E-03 0.121521E-03 -0.108740E-03 O -0.138293E-04 -0.383794E-05 -0.609674E-05 Forces acting on atoms (au): H -0.495679E-03 0.201862E-02 -0.910428E-03 H -0.513636E-02 -0.228635E-02 0.164390E-02 O 0.308962E-02 -0.111034E-02 -0.211526E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 11.73 1.1875 2 0.75 0.0135 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1950 0.00001 0.0 24.2 -17.20337 -17.20337 -17.20325 -17.30933 0.0000 0.0000 -0.0164 ******* writing restart file: .//cp_91.save restart file written in 0.786 sec. 1951 0.00001 0.0 25.4 -17.20337 -17.20337 -17.20324 -17.30934 0.0000 0.0000 -0.0164 ******* 1952 0.00001 0.0 26.7 -17.20336 -17.20336 -17.20324 -17.30934 0.0000 0.0000 -0.0165 ******* 1953 0.00001 0.0 28.1 -17.20336 -17.20336 -17.20323 -17.30935 0.0000 0.0000 -0.0165 ******* 1954 0.00001 0.0 29.5 -17.20336 -17.20336 -17.20322 -17.30935 0.0000 0.0000 -0.0166 ******* 1955 0.00001 0.0 31.1 -17.20336 -17.20336 -17.20321 -17.30936 0.0000 0.0000 -0.0166 ******* 1956 0.00001 0.0 32.8 -17.20336 -17.20336 -17.20320 -17.30936 0.0000 0.0000 -0.0167 ******* 1957 0.00001 0.0 34.6 -17.20335 -17.20335 -17.20319 -17.30936 0.0000 0.0000 -0.0167 ******* 1958 0.00001 0.0 36.5 -17.20335 -17.20335 -17.20318 -17.30937 0.0000 0.0000 -0.0168 ******* 1959 0.00001 0.0 38.6 -17.20335 -17.20335 -17.20316 -17.30938 0.0000 0.0000 -0.0168 ******* 1960 0.00001 0.0 40.8 -17.20335 -17.20335 -17.20315 -17.30938 0.0000 0.0000 -0.0169 ******* 1961 0.00001 0.0 43.1 -17.20334 -17.20334 -17.20314 -17.30939 0.0000 0.0000 -0.0169 ******* 1962 0.00001 0.0 45.6 -17.20334 -17.20334 -17.20312 -17.30939 0.0000 0.0000 -0.0169 ******* 1963 0.00001 0.0 48.3 -17.20334 -17.20334 -17.20311 -17.30940 0.0000 0.0000 -0.0170 ******* 1964 0.00001 0.0 51.2 -17.20333 -17.20333 -17.20309 -17.30941 0.0000 0.0000 -0.0170 ******* 1965 0.00001 0.0 54.3 -17.20333 -17.20333 -17.20307 -17.30941 0.0000 0.0000 -0.0171 ******* 1966 0.00001 0.0 57.6 -17.20333 -17.20333 -17.20306 -17.30942 0.0000 0.0000 -0.0171 ******* 1967 0.00001 0.0 61.1 -17.20333 -17.20333 -17.20303 -17.30943 0.0000 0.0000 -0.0172 ******* 1968 0.00002 0.0 64.9 -17.20332 -17.20332 -17.20301 -17.30944 0.0000 0.0000 -0.0172 ******* 1969 0.00002 0.0 69.0 -17.20332 -17.20332 -17.20299 -17.30945 0.0000 0.0000 -0.0172 ******* 1970 0.00002 0.0 73.4 -17.20331 -17.20331 -17.20297 -17.30946 0.0000 0.0000 -0.0173 ******* 1971 0.00002 0.0 78.1 -17.20331 -17.20331 -17.20294 -17.30947 0.0000 0.0000 -0.0173 ******* 1972 0.00002 0.0 83.1 -17.20331 -17.20331 -17.20291 -17.30948 0.0000 0.0000 -0.0174 ******* 1973 0.00002 0.0 88.5 -17.20330 -17.20330 -17.20288 -17.30949 0.0000 0.0000 -0.0174 ******* 1974 0.00002 0.0 94.2 -17.20330 -17.20330 -17.20285 -17.30950 0.0000 0.0000 -0.0174 ******* 1975 0.00002 0.0 100.4 -17.20329 -17.20329 -17.20282 -17.30951 0.0000 0.0000 -0.0175 ******* 1976 0.00002 0.0 107.0 -17.20329 -17.20329 -17.20278 -17.30953 0.0000 0.0000 -0.0175 ******* 1977 0.00003 0.0 114.2 -17.20328 -17.20328 -17.20274 -17.30954 0.0000 0.0000 -0.0176 ******* 1978 0.00003 0.0 121.8 -17.20328 -17.20328 -17.20270 -17.30956 0.0000 0.0000 -0.0176 ******* 1979 0.00003 0.0 130.0 -17.20327 -17.20327 -17.20265 -17.30957 0.0000 0.0000 -0.0176 ******* * Physical Quantities at step: 1980 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.84915 Hartree a.u. electrostatic energy = -22.94589 Hartree a.u. esr = 0.12164 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41636 Hartree a.u. n-l pseudopotential energy = 4.51184 Hartree a.u. exchange-correlation energy = -4.20200 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.16 -8.67 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.130592E+01 0.366428E+00 0.572316E+00 H -0.177188E+00 -0.151814E+01 -0.105877E+01 O -0.378675E+00 -0.403945E+00 0.417716E+00 ATOMIC_VELOCITIES H -0.476931E-04 -0.422242E-04 0.670648E-03 H 0.354370E-03 0.269360E-03 -0.207177E-03 O -0.193202E-04 -0.143093E-04 -0.291980E-04 Forces acting on atoms (au): H -0.584018E-03 0.149302E-02 -0.666767E-02 H -0.723623E-02 -0.373761E-02 0.360868E-02 O 0.500363E-02 -0.821911E-03 -0.139235E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 67.20 1.1533 2 4.39 0.0135 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1980 0.00003 0.0 138.8 -17.20326 -17.20326 -17.20260 -17.30959 0.0000 0.0000 -0.0177 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 1981 0.00003 0.0 148.2 -17.20326 -17.20326 -17.20255 -17.30961 0.0000 0.0000 -0.0177 ******* 1982 0.00003 0.0 158.3 -17.20325 -17.20325 -17.20250 -17.30963 0.0000 0.0000 -0.0177 ******* 1983 0.00004 0.0 169.2 -17.20324 -17.20324 -17.20244 -17.30965 0.0000 0.0000 -0.0178 ******* 1984 0.00004 0.0 180.8 -17.20323 -17.20323 -17.20237 -17.30967 0.0000 0.0000 -0.0178 ******* 1985 0.00004 0.0 193.3 -17.20322 -17.20322 -17.20230 -17.30969 0.0000 0.0000 -0.0178 ******* 1986 0.00004 0.0 206.8 -17.20321 -17.20321 -17.20223 -17.30972 0.0000 0.0000 -0.0178 ******* 1987 0.00005 0.0 221.1 -17.20320 -17.20320 -17.20215 -17.30975 0.0000 0.0000 -0.0179 ******* 1988 0.00005 0.0 236.6 -17.20319 -17.20319 -17.20206 -17.30978 0.0000 0.0000 -0.0179 ******* 1989 0.00005 0.0 253.1 -17.20318 -17.20318 -17.20197 -17.30981 0.0000 0.0000 -0.0179 ******* 1990 0.00006 0.0 270.9 -17.20316 -17.20316 -17.20188 -17.30984 0.0000 0.0000 -0.0179 ******* 1991 0.00006 0.0 289.9 -17.20315 -17.20315 -17.20177 -17.30987 0.0000 0.0000 -0.0180 ******* 1992 0.00007 0.0 310.4 -17.20313 -17.20313 -17.20166 -17.30991 0.0000 0.0000 -0.0180 ******* 1993 0.00007 0.0 332.3 -17.20312 -17.20312 -17.20154 -17.30995 0.0000 0.0000 -0.0180 ******* 1994 0.00008 0.0 355.7 -17.20310 -17.20310 -17.20141 -17.30999 0.0000 0.0000 -0.0180 ******* 1995 0.00008 0.0 380.9 -17.20308 -17.20308 -17.20127 -17.31004 0.0000 0.0000 -0.0180 ******* 1996 0.00009 0.0 407.9 -17.20306 -17.20306 -17.20112 -17.31009 0.0000 0.0000 -0.0180 ******* 1997 0.00009 0.0 436.8 -17.20304 -17.20304 -17.20096 -17.31014 0.0000 0.0000 -0.0181 ******* 1998 0.00010 0.0 467.7 -17.20301 -17.20301 -17.20079 -17.31019 0.0000 0.0000 -0.0181 ******* 1999 0.00011 0.0 500.8 -17.20299 -17.20299 -17.20061 -17.31025 0.0000 0.0000 -0.0181 ******* 2000 0.00011 0.0 536.3 -17.20296 -17.20296 -17.20041 -17.31032 0.0000 0.0000 -0.0181 ******* 2001 0.00012 0.0 574.2 -17.20293 -17.20293 -17.20020 -17.31038 0.0000 0.0000 -0.0181 ******* 2002 0.00013 0.0 614.8 -17.20290 -17.20290 -17.19998 -17.31046 0.0000 0.0000 -0.0180 ******* 2003 0.00014 0.0 658.2 -17.20286 -17.20286 -17.19974 -17.31053 0.0000 0.0000 -0.0180 ******* 2004 0.00015 0.0 704.5 -17.20283 -17.20283 -17.19948 -17.31062 0.0000 0.0000 -0.0180 ******* 2005 0.00016 0.0 754.0 -17.20279 -17.20279 -17.19920 -17.31071 0.0000 0.0000 -0.0180 ******* 2006 0.00017 0.0 806.7 -17.20274 -17.20274 -17.19891 -17.31080 0.0000 0.0000 -0.0180 ******* 2007 0.00018 0.0 863.0 -17.20270 -17.20270 -17.19860 -17.31090 0.0000 0.0000 -0.0179 ******* 2008 0.00019 0.0 922.9 -17.20265 -17.20265 -17.19826 -17.31101 0.0000 0.0000 -0.0179 ******* 2009 0.00021 0.0 986.7 -17.20259 -17.20259 -17.19791 -17.31113 0.0000 0.0000 -0.0178 ******* * Physical Quantities at step: 2010 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20254 Hartree a.u. kinetic energy = 7.84686 Hartree a.u. electrostatic energy = -22.94706 Hartree a.u. esr = 0.12100 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41343 Hartree a.u. n-l pseudopotential energy = 4.51248 Hartree a.u. exchange-correlation energy = -4.20139 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.20 -8.61 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.129370E+01 0.362165E+00 0.681706E+00 H -0.130264E+00 -0.147727E+01 -0.108703E+01 O -0.380861E+00 -0.406251E+00 0.412605E+00 ATOMIC_VELOCITIES H -0.279334E-03 -0.740122E-04 0.196841E-02 H 0.766347E-03 0.709764E-03 -0.470324E-03 O -0.306811E-04 -0.400515E-04 -0.943773E-04 Forces acting on atoms (au): H 0.641073E-04 -0.459586E-03 -0.245751E-01 H -0.113417E-01 -0.981991E-02 0.582860E-02 O 0.738966E-02 0.269526E-02 0.591645E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 509.67 1.0620 2 35.16 0.0132 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2010 0.00022 0.0 1054.5 -17.20254 -17.20254 -17.19753 -17.31125 0.0000 0.0000 -0.0178 ******* writing restart file: .//cp_91.save restart file written in 0.781 sec. 2011 0.00024 0.0 1126.6 -17.20248 -17.20248 -17.19712 -17.31139 0.0000 0.0000 -0.0177 ******* 2012 0.00025 0.0 1203.0 -17.20241 -17.20241 -17.19670 -17.31153 0.0000 0.0000 -0.0177 ******* 2013 0.00027 0.0 1284.0 -17.20234 -17.20234 -17.19624 -17.31168 0.0000 0.0000 -0.0176 ******* 2014 0.00029 0.0 1369.7 -17.20226 -17.20226 -17.19576 -17.31184 0.0000 0.0000 -0.0175 ******* 2015 0.00031 0.0 1460.3 -17.20218 -17.20218 -17.19525 -17.31202 0.0000 0.0000 -0.0174 ******* 2016 0.00033 0.0 1555.9 -17.20210 -17.20210 -17.19471 -17.31220 0.0000 0.0000 -0.0173 ******* 2017 0.00036 0.0 1656.5 -17.20201 -17.20201 -17.19414 -17.31240 0.0000 0.0000 -0.0172 ******* 2018 0.00038 0.0 1762.3 -17.20191 -17.20191 -17.19354 -17.31262 0.0000 0.0000 -0.0171 ******* 2019 0.00041 0.0 1873.3 -17.20181 -17.20181 -17.19291 -17.31284 0.0000 0.0000 -0.0170 ******* 2020 0.00043 0.0 1989.5 -17.20170 -17.20170 -17.19225 -17.31309 0.0000 0.0000 -0.0169 ******* 2021 0.00046 0.0 2110.8 -17.20158 -17.20158 -17.19155 -17.31335 0.0000 0.0000 -0.0167 ******* 2022 0.00049 0.0 2237.1 -17.20146 -17.20146 -17.19083 -17.31362 0.0000 0.0000 -0.0165 ******* 2023 0.00052 0.0 2368.3 -17.20132 -17.20132 -17.19008 -17.31392 0.0000 0.0000 -0.0164 ******* 2024 0.00056 0.0 2504.1 -17.20119 -17.20119 -17.18930 -17.31423 0.0000 0.0000 -0.0162 ******* 2025 0.00059 0.0 2644.3 -17.20104 -17.20104 -17.18848 -17.31457 0.0000 0.0000 -0.0160 ******* 2026 0.00063 0.0 2788.4 -17.20089 -17.20089 -17.18765 -17.31492 0.0000 0.0000 -0.0158 ******* 2027 0.00067 0.0 2935.9 -17.20073 -17.20073 -17.18679 -17.31530 0.0000 0.0000 -0.0156 ******* 2028 0.00071 0.0 3086.4 -17.20056 -17.20056 -17.18590 -17.31570 0.0000 0.0000 -0.0153 ******* 2029 0.00075 0.0 3239.0 -17.20039 -17.20039 -17.18500 -17.31612 0.0000 0.0000 -0.0151 ******* 2030 0.00080 0.0 3393.2 -17.20020 -17.20020 -17.18409 -17.31657 0.0000 0.0000 -0.0148 ******* 2031 0.00084 0.0 3548.0 -17.20001 -17.20001 -17.18316 -17.31705 0.0000 0.0000 -0.0145 ******* 2032 0.00089 0.0 3702.4 -17.19982 -17.19982 -17.18223 -17.31756 0.0000 0.0000 -0.0142 ******* 2033 0.00094 0.0 3855.5 -17.19961 -17.19961 -17.18130 -17.31809 0.0000 0.0000 -0.0139 ******* 2034 0.00099 0.0 4006.1 -17.19940 -17.19940 -17.18038 -17.31865 0.0000 0.0000 -0.0136 ******* 2035 0.00104 0.0 4152.9 -17.19919 -17.19919 -17.17946 -17.31925 0.0000 0.0000 -0.0132 ******* 2036 0.00109 0.0 4294.9 -17.19897 -17.19897 -17.17857 -17.31987 0.0000 0.0000 -0.0129 ******* 2037 0.00115 0.0 4430.5 -17.19875 -17.19875 -17.17770 -17.32052 0.0000 0.0000 -0.0125 ******* 2038 0.00120 0.0 4558.6 -17.19852 -17.19852 -17.17687 -17.32121 0.0000 0.0000 -0.0121 ******* 2039 0.00126 0.0 4677.8 -17.19830 -17.19830 -17.17608 -17.32193 0.0000 0.0000 -0.0117 ******* * Physical Quantities at step: 2040 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19807 Hartree a.u. kinetic energy = 7.83787 Hartree a.u. electrostatic energy = -22.95413 Hartree a.u. esr = 0.11673 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.39687 Hartree a.u. n-l pseudopotential energy = 4.51358 Hartree a.u. exchange-correlation energy = -4.19851 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.31 -12.28 -8.39 -6.45 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.123963E+01 0.343947E+00 0.960531E+00 H -0.230781E-01 -0.137706E+01 -0.115166E+01 O -0.384208E+00 -0.411417E+00 0.399111E+00 ATOMIC_VELOCITIES H -0.101493E-02 -0.410863E-03 0.412337E-02 H 0.162394E-02 0.151800E-02 -0.929027E-03 O -0.383668E-04 -0.697484E-04 -0.201239E-03 Forces acting on atoms (au): H 0.230205E-02 -0.392845E-02 -0.646134E-01 H -0.208218E-01 -0.201981E-01 0.145250E-01 O 0.181667E-01 0.802832E-02 0.190886E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2321.47 0.8965 2 143.78 0.0128 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2040 0.00131 0.0 4786.7 -17.19807 -17.19807 -17.17533 -17.32268 0.0000 0.0000 -0.0113 ******* writing restart file: .//cp_91.save restart file written in 0.789 sec. 2041 0.00136 0.0 4884.3 -17.19784 -17.19784 -17.17464 -17.32347 0.0000 0.0000 -0.0109 ******* 2042 0.00142 0.0 4969.2 -17.19762 -17.19762 -17.17401 -17.32428 0.0000 0.0000 -0.0105 ******* 2043 0.00147 0.0 5040.4 -17.19739 -17.19739 -17.17345 -17.32513 0.0000 0.0000 -0.0100 ******* 2044 0.00152 0.0 5097.0 -17.19718 -17.19718 -17.17297 -17.32601 0.0000 0.0000 -0.0096 ******* 2045 0.00157 0.0 5138.3 -17.19697 -17.19697 -17.17256 -17.32693 0.0000 0.0000 -0.0091 ******* 2046 0.00162 0.0 5163.5 -17.19677 -17.19677 -17.17224 -17.32787 0.0000 0.0000 -0.0087 ******* 2047 0.00166 0.0 5172.4 -17.19657 -17.19657 -17.17201 -17.32884 0.0000 0.0000 -0.0083 ******* 2048 0.00170 0.0 5164.7 -17.19639 -17.19639 -17.17186 -17.32983 0.0000 0.0000 -0.0078 ******* 2049 0.00174 0.0 5140.3 -17.19622 -17.19622 -17.17181 -17.33085 0.0000 0.0000 -0.0074 ******* 2050 0.00177 0.0 5099.6 -17.19607 -17.19607 -17.17184 -17.33190 0.0000 0.0000 -0.0069 ******* 2051 0.00180 0.0 5043.0 -17.19593 -17.19593 -17.17197 -17.33296 0.0000 0.0000 -0.0065 ******* 2052 0.00183 0.0 4971.0 -17.19580 -17.19580 -17.17219 -17.33405 0.0000 0.0000 -0.0060 ******* 2053 0.00185 0.0 4884.6 -17.19569 -17.19569 -17.17249 -17.33515 0.0000 0.0000 -0.0056 ******* 2054 0.00187 0.0 4784.6 -17.19560 -17.19560 -17.17287 -17.33626 0.0000 0.0000 -0.0052 ******* 2055 0.00188 0.0 4672.2 -17.19553 -17.19553 -17.17334 -17.33738 0.0000 0.0000 -0.0048 ******* 2056 0.00189 0.0 4548.7 -17.19547 -17.19547 -17.17387 -17.33851 0.0000 0.0000 -0.0044 ******* 2057 0.00189 0.0 4415.3 -17.19544 -17.19544 -17.17446 -17.33965 0.0000 0.0000 -0.0040 ******* 2058 0.00188 0.0 4273.4 -17.19542 -17.19542 -17.17512 -17.34078 0.0000 0.0000 -0.0037 ******* 2059 0.00188 0.0 4124.5 -17.19542 -17.19542 -17.17583 -17.34191 0.0000 0.0000 -0.0033 ******* 2060 0.00186 0.0 3970.0 -17.19544 -17.19544 -17.17658 -17.34304 0.0000 0.0000 -0.0030 ******* 2061 0.00184 0.0 3811.3 -17.19548 -17.19548 -17.17738 -17.34416 0.0000 0.0000 -0.0026 ******* 2062 0.00182 0.0 3649.6 -17.19553 -17.19553 -17.17820 -17.34527 0.0000 0.0000 -0.0023 ******* 2063 0.00179 0.0 3486.4 -17.19560 -17.19560 -17.17904 -17.34636 0.0000 0.0000 -0.0020 ******* 2064 0.00176 0.0 3322.7 -17.19569 -17.19569 -17.17991 -17.34744 0.0000 0.0000 -0.0017 ******* 2065 0.00173 0.0 3159.8 -17.19579 -17.19579 -17.18078 -17.34850 0.0000 0.0000 -0.0015 ******* 2066 0.00169 0.0 2998.6 -17.19591 -17.19591 -17.18166 -17.34954 0.0000 0.0000 -0.0012 ******* 2067 0.00165 0.0 2839.9 -17.19603 -17.19603 -17.18254 -17.35055 0.0000 0.0000 -0.0010 ******* 2068 0.00160 0.0 2684.7 -17.19617 -17.19617 -17.18342 -17.35154 0.0000 0.0000 -0.0008 ******* 2069 0.00156 0.0 2533.6 -17.19632 -17.19632 -17.18428 -17.35251 0.0000 0.0000 -0.0006 ******* * Physical Quantities at step: 2070 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19647 Hartree a.u. kinetic energy = 7.81383 Hartree a.u. electrostatic energy = -22.95521 Hartree a.u. esr = 0.11071 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.37687 Hartree a.u. n-l pseudopotential energy = 4.51199 Hartree a.u. exchange-correlation energy = -4.19021 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.21 -12.42 -8.20 -6.44 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.112160E+01 0.284204E+00 0.129214E+01 H 0.121237E+00 -0.123996E+01 -0.121826E+01 O -0.385863E+00 -0.416290E+00 0.382416E+00 ATOMIC_VELOCITIES H -0.137188E-02 -0.824368E-03 0.246139E-02 H 0.129806E-02 0.127145E-02 -0.358678E-03 O 0.465083E-05 -0.281653E-04 -0.132468E-03 Forces acting on atoms (au): H 0.850749E-02 -0.151366E-02 -0.682944E-01 H -0.199539E-01 -0.182900E-01 0.171246E-01 O 0.572605E-02 0.583594E-02 0.232094E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1165.32 0.8251 2 56.37 0.0128 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2070 0.00151 0.0 2387.0 -17.19647 -17.19647 -17.18513 -17.35344 0.0000 0.0000 -0.0004 ******* writing restart file: .//cp_91.save restart file written in 0.784 sec. 2071 0.00146 0.0 2245.6 -17.19663 -17.19663 -17.18597 -17.35435 0.0000 0.0000 -0.0002 ******* 2072 0.00141 0.0 2109.6 -17.19680 -17.19680 -17.18678 -17.35522 0.0000 0.0000 -0.0001 ******* 2073 0.00135 0.0 1979.3 -17.19697 -17.19697 -17.18757 -17.35606 0.0000 0.0000 0.0001 ******* 2074 0.00130 0.0 1854.9 -17.19715 -17.19715 -17.18834 -17.35688 0.0000 0.0000 0.0002 ******* 2075 0.00125 0.0 1736.5 -17.19733 -17.19733 -17.18908 -17.35766 0.0000 0.0000 0.0003 ******* 2076 0.00119 0.0 1624.1 -17.19751 -17.19751 -17.18980 -17.35840 0.0000 0.0000 0.0005 ******* 2077 0.00114 0.0 1517.7 -17.19769 -17.19769 -17.19048 -17.35912 0.0000 0.0000 0.0006 ******* 2078 0.00109 0.0 1417.3 -17.19788 -17.19788 -17.19114 -17.35981 0.0000 0.0000 0.0007 ******* 2079 0.00104 0.0 1322.6 -17.19806 -17.19806 -17.19177 -17.36046 0.0000 0.0000 0.0007 ******* 2080 0.00099 0.0 1233.6 -17.19823 -17.19823 -17.19237 -17.36108 0.0000 0.0000 0.0008 ******* 2081 0.00094 0.0 1150.1 -17.19841 -17.19841 -17.19295 -17.36168 0.0000 0.0000 0.0009 ******* 2082 0.00089 0.0 1071.8 -17.19858 -17.19858 -17.19349 -17.36224 0.0000 0.0000 0.0009 ******* 2083 0.00085 0.0 998.5 -17.19875 -17.19875 -17.19401 -17.36278 0.0000 0.0000 0.0010 ******* 2084 0.00080 0.0 930.0 -17.19892 -17.19892 -17.19450 -17.36328 0.0000 0.0000 0.0010 ******* 2085 0.00076 0.0 866.1 -17.19908 -17.19908 -17.19497 -17.36376 0.0000 0.0000 0.0011 ******* 2086 0.00072 0.0 806.5 -17.19924 -17.19924 -17.19541 -17.36422 0.0000 0.0000 0.0011 ******* 2087 0.00068 0.0 750.9 -17.19939 -17.19939 -17.19582 -17.36465 0.0000 0.0000 0.0011 ******* 2088 0.00064 0.0 699.2 -17.19953 -17.19953 -17.19621 -17.36506 0.0000 0.0000 0.0012 ******* 2089 0.00061 0.0 651.1 -17.19968 -17.19968 -17.19658 -17.36544 0.0000 0.0000 0.0012 ******* 2090 0.00057 0.0 606.3 -17.19981 -17.19981 -17.19693 -17.36580 0.0000 0.0000 0.0012 ******* 2091 0.00054 0.0 564.7 -17.19995 -17.19995 -17.19726 -17.36614 0.0000 0.0000 0.0012 ******* 2092 0.00051 0.0 526.1 -17.20007 -17.20007 -17.19757 -17.36647 0.0000 0.0000 0.0012 ******* 2093 0.00048 0.0 490.1 -17.20019 -17.20019 -17.19786 -17.36677 0.0000 0.0000 0.0012 ******* 2094 0.00045 0.0 456.8 -17.20031 -17.20031 -17.19814 -17.36706 0.0000 0.0000 0.0012 ******* 2095 0.00042 0.0 425.8 -17.20042 -17.20042 -17.19840 -17.36733 0.0000 0.0000 0.0012 ******* 2096 0.00040 0.0 397.1 -17.20053 -17.20053 -17.19864 -17.36758 0.0000 0.0000 0.0012 ******* 2097 0.00038 0.0 370.4 -17.20063 -17.20063 -17.19887 -17.36782 0.0000 0.0000 0.0012 ******* 2098 0.00035 0.0 345.7 -17.20072 -17.20072 -17.19908 -17.36804 0.0000 0.0000 0.0012 ******* 2099 0.00033 0.0 322.8 -17.20082 -17.20082 -17.19928 -17.36825 0.0000 0.0000 0.0011 ******* * Physical Quantities at step: 2100 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20090 Hartree a.u. kinetic energy = 7.83289 Hartree a.u. electrostatic energy = -22.94707 Hartree a.u. esr = 0.12243 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41122 Hartree a.u. n-l pseudopotential energy = 4.52276 Hartree a.u. exchange-correlation energy = -4.19828 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.46 -12.66 -8.29 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.102986E+01 0.216827E+00 0.139810E+01 H 0.204168E+00 -0.115956E+01 -0.122021E+01 O -0.385309E+00 -0.417110E+00 0.375863E+00 ATOMIC_VELOCITIES H -0.563881E-03 -0.593827E-03 0.285901E-03 H 0.657884E-03 0.571833E-03 0.181526E-03 O -0.592205E-05 0.138560E-05 -0.294473E-04 Forces acting on atoms (au): H 0.183645E-01 0.675337E-02 -0.207643E-01 H -0.577783E-02 -0.965001E-02 0.276296E-02 O -0.300292E-01 -0.275668E-02 0.538143E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 149.42 0.8376 2 2.78 0.0130 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2100 0.00031 0.0 301.6 -17.20090 -17.20090 -17.19947 -17.36845 0.0000 0.0000 0.0011 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. 2101 0.00029 0.0 282.0 -17.20099 -17.20099 -17.19965 -17.36864 0.0000 0.0000 0.0011 ******* 2102 0.00028 0.0 263.8 -17.20107 -17.20107 -17.19982 -17.36882 0.0000 0.0000 0.0011 ******* 2103 0.00026 0.0 247.0 -17.20114 -17.20114 -17.19997 -17.36898 0.0000 0.0000 0.0011 ******* 2104 0.00024 0.0 231.6 -17.20122 -17.20122 -17.20012 -17.36914 0.0000 0.0000 0.0010 ******* 2105 0.00023 0.0 217.3 -17.20129 -17.20129 -17.20026 -17.36928 0.0000 0.0000 0.0010 ******* 2106 0.00021 0.0 204.2 -17.20135 -17.20135 -17.20038 -17.36942 0.0000 0.0000 0.0010 ******* 2107 0.00020 0.0 192.2 -17.20142 -17.20142 -17.20051 -17.36955 0.0000 0.0000 0.0009 ******* 2108 0.00019 0.0 181.2 -17.20148 -17.20148 -17.20062 -17.36967 0.0000 0.0000 0.0009 ******* 2109 0.00018 0.0 171.1 -17.20154 -17.20154 -17.20073 -17.36978 0.0000 0.0000 0.0009 ******* 2110 0.00017 0.0 161.9 -17.20159 -17.20159 -17.20082 -17.36989 0.0000 0.0000 0.0009 ******* 2111 0.00016 0.0 153.6 -17.20165 -17.20165 -17.20092 -17.36999 0.0000 0.0000 0.0008 ******* 2112 0.00015 0.0 146.1 -17.20170 -17.20170 -17.20101 -17.37008 0.0000 0.0000 0.0008 ******* 2113 0.00014 0.0 139.3 -17.20175 -17.20175 -17.20109 -17.37017 0.0000 0.0000 0.0008 ******* 2114 0.00013 0.0 133.2 -17.20180 -17.20180 -17.20117 -17.37025 0.0000 0.0000 0.0007 ******* 2115 0.00012 0.0 127.8 -17.20184 -17.20184 -17.20124 -17.37033 0.0000 0.0000 0.0007 ******* 2116 0.00011 0.0 122.9 -17.20189 -17.20189 -17.20131 -17.37040 0.0000 0.0000 0.0006 ******* 2117 0.00011 0.0 118.7 -17.20193 -17.20193 -17.20137 -17.37047 0.0000 0.0000 0.0006 ******* 2118 0.00010 0.0 114.9 -17.20198 -17.20198 -17.20143 -17.37054 0.0000 0.0000 0.0006 ******* 2119 0.00010 0.0 111.7 -17.20202 -17.20202 -17.20149 -17.37060 0.0000 0.0000 0.0005 ******* 2120 0.00009 0.0 108.9 -17.20206 -17.20206 -17.20154 -17.37065 0.0000 0.0000 0.0005 ******* 2121 0.00008 0.0 106.5 -17.20209 -17.20209 -17.20159 -17.37071 0.0000 0.0000 0.0005 ******* 2122 0.00008 0.0 104.5 -17.20213 -17.20213 -17.20164 -17.37076 0.0000 0.0000 0.0004 ******* 2123 0.00008 0.0 102.9 -17.20217 -17.20217 -17.20168 -17.37081 0.0000 0.0000 0.0004 ******* 2124 0.00007 0.0 101.5 -17.20221 -17.20221 -17.20172 -17.37085 0.0000 0.0000 0.0003 ******* 2125 0.00007 0.0 100.4 -17.20224 -17.20224 -17.20176 -17.37089 0.0000 0.0000 0.0003 ******* 2126 0.00006 0.0 99.6 -17.20227 -17.20227 -17.20180 -17.37093 0.0000 0.0000 0.0003 ******* 2127 0.00006 0.0 99.0 -17.20231 -17.20231 -17.20184 -17.37097 0.0000 0.0000 0.0002 ******* 2128 0.00006 0.0 98.5 -17.20234 -17.20234 -17.20187 -17.37101 0.0000 0.0000 0.0002 ******* 2129 0.00006 0.0 98.3 -17.20237 -17.20237 -17.20190 -17.37104 0.0000 0.0000 0.0002 ******* * Physical Quantities at step: 2130 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20240 Hartree a.u. kinetic energy = 7.86036 Hartree a.u. electrostatic energy = -22.94978 Hartree a.u. esr = 0.12930 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.43232 Hartree a.u. n-l pseudopotential energy = 4.52758 Hartree a.u. exchange-correlation energy = -4.20825 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.58 -8.37 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.101926E+01 0.180891E+00 0.139886E+01 H 0.255733E+00 -0.112646E+01 -0.120352E+01 O -0.387889E+00 -0.416931E+00 0.374763E+00 ATOMIC_VELOCITIES H 0.232851E-03 -0.234202E-03 -0.124633E-03 H 0.528642E-03 0.211414E-03 0.148144E-03 O -0.479730E-04 0.143560E-05 -0.148116E-05 Forces acting on atoms (au): H 0.895986E-02 0.493366E-02 -0.245839E-02 H -0.133055E-02 -0.456148E-02 -0.209249E-02 O -0.148724E-01 0.200342E-03 0.429069E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 45.52 0.8637 2 7.08 0.0134 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2130 0.00005 0.0 98.1 -17.20240 -17.20240 -17.20194 -17.37108 0.0000 0.0000 0.0001 ******* writing restart file: .//cp_91.save restart file written in 0.827 sec. 2131 0.00005 0.0 98.1 -17.20243 -17.20243 -17.20197 -17.37111 0.0000 0.0000 0.0001 ******* 2132 0.00005 0.0 98.1 -17.20246 -17.20246 -17.20200 -17.37114 0.0000 0.0000 0.0000 ******* 2133 0.00005 0.0 98.2 -17.20249 -17.20249 -17.20202 -17.37117 0.0000 0.0000 0.0000 ******* 2134 0.00005 0.0 98.4 -17.20252 -17.20252 -17.20205 -17.37120 0.0000 0.0000 0.0000 ******* 2135 0.00005 0.0 98.5 -17.20255 -17.20255 -17.20208 -17.37123 0.0000 0.0000 -0.0001 ******* 2136 0.00004 0.0 98.7 -17.20257 -17.20257 -17.20210 -17.37126 0.0000 0.0000 -0.0001 ******* 2137 0.00004 0.0 98.9 -17.20260 -17.20260 -17.20213 -17.37128 0.0000 0.0000 -0.0002 ******* 2138 0.00004 0.0 99.1 -17.20263 -17.20263 -17.20216 -17.37131 0.0000 0.0000 -0.0002 ******* 2139 0.00004 0.0 99.2 -17.20265 -17.20265 -17.20218 -17.37133 0.0000 0.0000 -0.0002 ******* 2140 0.00004 0.0 99.2 -17.20267 -17.20267 -17.20220 -17.37136 0.0000 0.0000 -0.0003 ******* 2141 0.00004 0.0 99.3 -17.20270 -17.20270 -17.20223 -17.37138 0.0000 0.0000 -0.0003 ******* 2142 0.00004 0.0 99.2 -17.20272 -17.20272 -17.20225 -17.37141 0.0000 0.0000 -0.0003 ******* 2143 0.00004 0.0 99.1 -17.20274 -17.20274 -17.20227 -17.37143 0.0000 0.0000 -0.0004 ******* 2144 0.00004 0.0 99.0 -17.20277 -17.20277 -17.20230 -17.37146 0.0000 0.0000 -0.0004 ******* 2145 0.00004 0.0 98.7 -17.20279 -17.20279 -17.20232 -17.37148 0.0000 0.0000 -0.0005 ******* 2146 0.00004 0.0 98.4 -17.20281 -17.20281 -17.20234 -17.37150 0.0000 0.0000 -0.0005 ******* 2147 0.00004 0.0 98.0 -17.20283 -17.20283 -17.20236 -17.37153 0.0000 0.0000 -0.0005 ******* 2148 0.00004 0.0 97.6 -17.20285 -17.20285 -17.20238 -17.37155 0.0000 0.0000 -0.0006 ******* 2149 0.00004 0.0 97.0 -17.20286 -17.20286 -17.20240 -17.37157 0.0000 0.0000 -0.0006 ******* 2150 0.00004 0.0 96.4 -17.20288 -17.20288 -17.20242 -17.37160 0.0000 0.0000 -0.0007 ******* 2151 0.00004 0.0 95.8 -17.20290 -17.20290 -17.20245 -17.37162 0.0000 0.0000 -0.0007 ******* 2152 0.00004 0.0 95.0 -17.20292 -17.20292 -17.20247 -17.37164 0.0000 0.0000 -0.0007 ******* 2153 0.00004 0.0 94.2 -17.20293 -17.20293 -17.20249 -17.37167 0.0000 0.0000 -0.0008 ******* 2154 0.00004 0.0 93.3 -17.20295 -17.20295 -17.20251 -17.37169 0.0000 0.0000 -0.0008 ******* 2155 0.00004 0.0 92.4 -17.20297 -17.20297 -17.20253 -17.37171 0.0000 0.0000 -0.0008 ******* 2156 0.00004 0.0 91.4 -17.20298 -17.20298 -17.20255 -17.37173 0.0000 0.0000 -0.0009 ******* 2157 0.00004 0.0 90.3 -17.20300 -17.20300 -17.20257 -17.37175 0.0000 0.0000 -0.0009 ******* 2158 0.00004 0.0 89.2 -17.20301 -17.20301 -17.20259 -17.37178 0.0000 0.0000 -0.0010 ******* 2159 0.00004 0.0 88.1 -17.20302 -17.20302 -17.20260 -17.37180 0.0000 0.0000 -0.0010 ******* * Physical Quantities at step: 2160 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20304 Hartree a.u. kinetic energy = 7.85579 Hartree a.u. electrostatic energy = -22.95012 Hartree a.u. esr = 0.12482 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42323 Hartree a.u. n-l pseudopotential energy = 4.52014 Hartree a.u. exchange-correlation energy = -4.20563 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.46 -12.39 -8.47 -6.51 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.104975E+01 0.166593E+00 0.138278E+01 H 0.300414E+00 -0.111462E+01 -0.119335E+01 O -0.392625E+00 -0.416777E+00 0.375136E+00 ATOMIC_VELOCITIES H 0.344301E-03 -0.120545E-03 -0.232775E-03 H 0.452608E-03 0.803364E-04 0.977742E-04 O -0.502041E-04 0.253307E-05 0.850489E-05 Forces acting on atoms (au): H -0.359785E-02 0.808902E-03 -0.155895E-02 H -0.342473E-02 -0.127532E-02 0.511351E-04 O 0.320024E-02 0.148479E-02 0.299599E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 39.47 0.8989 2 7.98 0.0140 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2160 0.00004 0.0 86.9 -17.20304 -17.20304 -17.20262 -17.37182 0.0000 0.0000 -0.0010 ******* writing restart file: .//cp_91.save restart file written in 0.772 sec. 2161 0.00004 0.0 85.7 -17.20305 -17.20305 -17.20264 -17.37184 0.0000 0.0000 -0.0011 ******* 2162 0.00003 0.0 84.5 -17.20306 -17.20306 -17.20266 -17.37186 0.0000 0.0000 -0.0011 ******* 2163 0.00003 0.0 83.2 -17.20307 -17.20307 -17.20268 -17.37188 0.0000 0.0000 -0.0012 ******* 2164 0.00003 0.0 81.9 -17.20308 -17.20308 -17.20269 -17.37190 0.0000 0.0000 -0.0012 ******* 2165 0.00003 0.0 80.6 -17.20310 -17.20310 -17.20271 -17.37192 0.0000 0.0000 -0.0012 ******* 2166 0.00003 0.0 79.3 -17.20311 -17.20311 -17.20273 -17.37195 0.0000 0.0000 -0.0013 ******* 2167 0.00003 0.0 77.9 -17.20312 -17.20312 -17.20275 -17.37196 0.0000 0.0000 -0.0013 ******* 2168 0.00003 0.0 76.6 -17.20313 -17.20313 -17.20276 -17.37198 0.0000 0.0000 -0.0014 ******* 2169 0.00003 0.0 75.2 -17.20314 -17.20314 -17.20278 -17.37200 0.0000 0.0000 -0.0014 ******* 2170 0.00003 0.0 73.9 -17.20314 -17.20314 -17.20279 -17.37202 0.0000 0.0000 -0.0014 ******* 2171 0.00003 0.0 72.5 -17.20315 -17.20315 -17.20281 -17.37204 0.0000 0.0000 -0.0015 ******* 2172 0.00003 0.0 71.1 -17.20316 -17.20316 -17.20282 -17.37206 0.0000 0.0000 -0.0015 ******* 2173 0.00003 0.0 69.8 -17.20317 -17.20317 -17.20284 -17.37208 0.0000 0.0000 -0.0016 ******* 2174 0.00003 0.0 68.4 -17.20318 -17.20318 -17.20285 -17.37210 0.0000 0.0000 -0.0016 ******* 2175 0.00003 0.0 67.0 -17.20318 -17.20318 -17.20287 -17.37211 0.0000 0.0000 -0.0017 ******* 2176 0.00003 0.0 65.7 -17.20319 -17.20319 -17.20288 -17.37213 0.0000 0.0000 -0.0017 ******* 2177 0.00003 0.0 64.3 -17.20320 -17.20320 -17.20289 -17.37215 0.0000 0.0000 -0.0017 ******* 2178 0.00003 0.0 63.0 -17.20320 -17.20320 -17.20291 -17.37216 0.0000 0.0000 -0.0018 ******* 2179 0.00003 0.0 61.6 -17.20321 -17.20321 -17.20292 -17.37218 0.0000 0.0000 -0.0018 ******* 2180 0.00003 0.0 60.3 -17.20322 -17.20322 -17.20293 -17.37220 0.0000 0.0000 -0.0019 ******* 2181 0.00003 0.0 58.9 -17.20322 -17.20322 -17.20294 -17.37221 0.0000 0.0000 -0.0019 ******* 2182 0.00002 0.0 57.6 -17.20323 -17.20323 -17.20295 -17.37223 0.0000 0.0000 -0.0019 ******* 2183 0.00002 0.0 56.3 -17.20323 -17.20323 -17.20296 -17.37224 0.0000 0.0000 -0.0020 ******* 2184 0.00002 0.0 54.9 -17.20324 -17.20324 -17.20298 -17.37226 0.0000 0.0000 -0.0020 ******* 2185 0.00002 0.0 53.6 -17.20324 -17.20324 -17.20299 -17.37227 0.0000 0.0000 -0.0021 ******* 2186 0.00002 0.0 52.3 -17.20325 -17.20325 -17.20300 -17.37229 0.0000 0.0000 -0.0021 ******* 2187 0.00002 0.0 51.0 -17.20325 -17.20325 -17.20301 -17.37230 0.0000 0.0000 -0.0022 ******* 2188 0.00002 0.0 49.7 -17.20325 -17.20325 -17.20302 -17.37231 0.0000 0.0000 -0.0022 ******* 2189 0.00002 0.0 48.4 -17.20326 -17.20326 -17.20303 -17.37233 0.0000 0.0000 -0.0022 ******* * Physical Quantities at step: 2190 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20326 Hartree a.u. kinetic energy = 7.84914 Hartree a.u. electrostatic energy = -22.94643 Hartree a.u. esr = 0.12255 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41848 Hartree a.u. n-l pseudopotential energy = 4.51502 Hartree a.u. exchange-correlation energy = -4.20251 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.27 -8.59 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107312E+01 0.156537E+00 0.135899E+01 H 0.335093E+00 -0.110907E+01 -0.118361E+01 O -0.396282E+00 -0.416493E+00 0.376021E+00 ATOMIC_VELOCITIES H 0.176282E-03 -0.995792E-04 -0.270205E-03 H 0.311194E-03 0.479074E-04 0.118373E-03 O -0.307103E-04 0.325525E-05 0.956521E-05 Forces acting on atoms (au): H -0.391665E-02 0.125807E-02 0.211293E-02 H -0.484216E-02 -0.728859E-03 -0.321955E-03 O 0.244778E-02 -0.371002E-03 -0.117294E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 21.97 0.9262 2 3.21 0.0145 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2190 0.00002 0.0 47.1 -17.20326 -17.20326 -17.20304 -17.37234 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. in while: event_index 8 ======================================== EMPLOY RULES: CURRENT_NFI= 2191 event_index= 8 event_step== 2191 ======================================== RULE EVENT: isave 50 RULE EVENT: iprint 50 RULE EVENT: electron_damping 0.100000000000000 RULE EVENT: ion_dynamics NONE RULE EVENT: ion_temperature NOT_CONTROLLED in while after: event_index 9 2191 0.00002 0.0 0.0 -17.20326 -17.20326 -17.20326 -17.20324 0.0000 0.0000 -0.0023 ******* 2192 0.00002 0.0 0.0 -17.20327 -17.20327 -17.20327 -17.20325 0.0000 0.0000 -0.0023 ******* 2193 0.00002 0.0 0.0 -17.20328 -17.20328 -17.20328 -17.20326 0.0000 0.0000 -0.0023 ******* 2194 0.00001 0.0 0.0 -17.20329 -17.20329 -17.20329 -17.20328 0.0000 0.0000 -0.0023 ******* 2195 0.00001 0.0 0.0 -17.20330 -17.20330 -17.20330 -17.20328 0.0000 0.0000 -0.0023 ******* 2196 0.00001 0.0 0.0 -17.20330 -17.20330 -17.20330 -17.20329 0.0000 0.0000 -0.0023 ******* 2197 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20330 0.0000 0.0000 -0.0023 ******* 2198 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20330 0.0000 0.0000 -0.0023 ******* 2199 0.00001 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2200 0.00000 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2201 0.00000 0.0 0.0 -17.20331 -17.20331 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2202 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20331 0.0000 0.0000 -0.0023 ******* 2203 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20331 0.0000 0.0000 -0.0023 ******* 2204 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2205 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2206 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2207 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2208 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2209 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2210 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2211 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2212 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2213 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2214 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2215 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2216 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2217 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2218 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2219 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2220 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20332 Hartree a.u. kinetic energy = 7.84901 Hartree a.u. electrostatic energy = -22.94633 Hartree a.u. esr = 0.12255 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41843 Hartree a.u. n-l pseudopotential energy = 4.51486 Hartree a.u. exchange-correlation energy = -4.20243 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.28 -8.59 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107364E+01 0.156240E+00 0.135818E+01 H 0.336018E+00 -0.110893E+01 -0.118325E+01 O -0.396373E+00 -0.416483E+00 0.376050E+00 ATOMIC_VELOCITIES H 0.170579E-03 -0.981597E-04 -0.268459E-03 H 0.304832E-03 0.470533E-04 0.118683E-03 O -0.312666E-04 0.325266E-05 0.956460E-05 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.9269 2 0.00 0.0145 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2220 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 2221 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2222 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2223 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2224 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2225 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2226 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2227 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2228 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2229 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2230 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2231 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2232 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2233 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2234 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2235 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2236 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2237 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2238 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2239 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2240 0.00000 0.0 0.0 -17.20332 -17.20332 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* in while: event_index 9 ======================================== EMPLOY RULES: CURRENT_NFI= 2241 event_index= 9 event_step== 2241 ======================================== RULE EVENT: isave 200 RULE EVENT: iprint 200 RULE EVENT: electron_damping 0.000000000000000E+000 RULE EVENT: ion_dynamics DAMP in while after: event_index 10 2241 0.00000 0.0 46.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2242 0.00000 0.0 46.7 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2243 0.00000 0.0 46.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2244 0.00000 0.0 46.2 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2245 0.00000 0.0 45.6 -17.20332 -17.20332 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2246 0.00000 0.0 44.8 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2247 0.00000 0.0 43.8 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2248 0.00000 0.0 42.6 -17.20331 -17.20331 -17.20310 -17.20310 0.0000 0.0000 -0.0023 ******* 2249 0.00000 0.0 41.3 -17.20330 -17.20330 -17.20311 -17.20310 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2250 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20330 Hartree a.u. kinetic energy = 7.84937 Hartree a.u. electrostatic energy = -22.94566 Hartree a.u. esr = 0.12259 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41893 Hartree a.u. n-l pseudopotential energy = 4.51429 Hartree a.u. exchange-correlation energy = -4.20237 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.24 -8.63 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107811E+01 0.153667E+00 0.135094E+01 H 0.344137E+00 -0.110774E+01 -0.118001E+01 O -0.397166E+00 -0.416396E+00 0.376302E+00 ATOMIC_VELOCITIES H 0.153600E-03 -0.881878E-04 -0.257152E-03 H 0.282955E-03 0.395090E-04 0.117566E-03 O -0.275024E-04 0.306670E-05 0.879371E-05 Forces acting on atoms (au): H -0.228692E-02 0.135356E-02 0.257057E-02 H -0.369424E-02 -0.749865E-03 -0.663424E-03 O 0.114801E-02 -0.522057E-03 -0.136121E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 18.66 0.9329 2 2.59 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2250 0.00000 0.0 39.9 -17.20330 -17.20330 -17.20311 -17.20311 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. 2251 0.00001 0.0 38.4 -17.20330 -17.20330 -17.20311 -17.20311 0.0000 0.0000 -0.0023 ******* 2252 0.00001 0.0 36.8 -17.20329 -17.20329 -17.20312 -17.20311 0.0000 0.0000 -0.0023 ******* 2253 0.00001 0.0 35.2 -17.20329 -17.20329 -17.20312 -17.20312 0.0000 0.0000 -0.0023 ******* 2254 0.00001 0.0 33.5 -17.20329 -17.20329 -17.20313 -17.20312 0.0000 0.0000 -0.0023 ******* 2255 0.00001 0.0 31.9 -17.20329 -17.20329 -17.20314 -17.20313 0.0000 0.0000 -0.0023 ******* 2256 0.00001 0.0 30.2 -17.20329 -17.20329 -17.20314 -17.20313 0.0000 0.0000 -0.0023 ******* 2257 0.00001 0.0 28.5 -17.20328 -17.20328 -17.20315 -17.20314 0.0000 0.0000 -0.0023 ******* 2258 0.00001 0.0 26.9 -17.20328 -17.20328 -17.20316 -17.20314 0.0000 0.0000 -0.0023 ******* 2259 0.00001 0.0 25.3 -17.20328 -17.20328 -17.20316 -17.20315 0.0000 0.0000 -0.0023 ******* 2260 0.00001 0.0 23.8 -17.20328 -17.20328 -17.20317 -17.20316 0.0000 0.0000 -0.0023 ******* 2261 0.00001 0.0 22.2 -17.20328 -17.20328 -17.20317 -17.20316 0.0000 0.0000 -0.0023 ******* 2262 0.00001 0.0 20.8 -17.20328 -17.20328 -17.20318 -17.20317 0.0000 0.0000 -0.0023 ******* 2263 0.00001 0.0 19.4 -17.20328 -17.20328 -17.20319 -17.20318 0.0000 0.0000 -0.0023 ******* 2264 0.00001 0.0 18.0 -17.20328 -17.20328 -17.20319 -17.20318 0.0000 0.0000 -0.0023 ******* 2265 0.00001 0.0 16.7 -17.20328 -17.20328 -17.20320 -17.20319 0.0000 0.0000 -0.0023 ******* 2266 0.00001 0.0 15.5 -17.20328 -17.20328 -17.20320 -17.20319 0.0000 0.0000 -0.0023 ******* 2267 0.00001 0.0 14.3 -17.20328 -17.20328 -17.20321 -17.20320 0.0000 0.0000 -0.0023 ******* 2268 0.00001 0.0 13.2 -17.20328 -17.20328 -17.20321 -17.20321 0.0000 0.0000 -0.0023 ******* 2269 0.00001 0.0 12.1 -17.20328 -17.20328 -17.20322 -17.20321 0.0000 0.0000 -0.0023 ******* 2270 0.00001 0.0 11.1 -17.20328 -17.20328 -17.20322 -17.20322 0.0000 0.0000 -0.0023 ******* 2271 0.00001 0.0 10.1 -17.20328 -17.20328 -17.20323 -17.20322 0.0000 0.0000 -0.0023 ******* 2272 0.00001 0.0 9.2 -17.20328 -17.20328 -17.20323 -17.20322 0.0000 0.0000 -0.0023 ******* 2273 0.00001 0.0 8.4 -17.20327 -17.20327 -17.20323 -17.20323 0.0000 0.0000 -0.0023 ******* 2274 0.00001 0.0 7.6 -17.20327 -17.20327 -17.20324 -17.20323 0.0000 0.0000 -0.0023 ******* 2275 0.00001 0.0 6.9 -17.20327 -17.20327 -17.20324 -17.20324 0.0000 0.0000 -0.0023 ******* 2276 0.00001 0.0 6.2 -17.20327 -17.20327 -17.20324 -17.20324 0.0000 0.0000 -0.0023 ******* 2277 0.00000 0.0 5.5 -17.20327 -17.20327 -17.20325 -17.20324 0.0000 0.0000 -0.0023 ******* 2278 0.00000 0.0 4.9 -17.20327 -17.20327 -17.20325 -17.20324 0.0000 0.0000 -0.0023 ******* 2279 0.00000 0.0 4.4 -17.20327 -17.20327 -17.20325 -17.20325 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2280 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20327 Hartree a.u. kinetic energy = 7.85076 Hartree a.u. electrostatic energy = -22.94469 Hartree a.u. esr = 0.12278 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41990 Hartree a.u. n-l pseudopotential energy = 4.51317 Hartree a.u. exchange-correlation energy = -4.20261 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.53 -12.19 -8.68 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.108739E+01 0.149538E+00 0.133574E+01 H 0.360371E+00 -0.110619E+01 -0.117211E+01 O -0.398773E+00 -0.416233E+00 0.376761E+00 ATOMIC_VELOCITIES H 0.578694E-04 -0.361431E-05 -0.778347E-04 H 0.818115E-04 -0.636313E-05 0.520885E-04 O -0.879970E-05 0.628564E-06 0.162198E-05 Forces acting on atoms (au): H -0.174790E-02 0.152689E-02 0.335432E-02 H -0.358103E-02 -0.923049E-03 -0.149427E-02 O 0.316187E-02 -0.248620E-03 -0.105956E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.82 0.9454 2 0.25 0.0148 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2280 0.00000 0.0 3.9 -17.20327 -17.20327 -17.20325 -17.20325 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 2281 0.00000 0.0 3.4 -17.20327 -17.20327 -17.20326 -17.20325 0.0000 0.0000 -0.0023 ******* 2282 0.00000 0.0 3.0 -17.20327 -17.20327 -17.20326 -17.20325 0.0000 0.0000 -0.0023 ******* 2283 0.00000 0.0 2.6 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2284 0.00000 0.0 2.3 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2285 0.00000 0.0 2.0 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2286 0.00000 0.0 1.7 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2287 0.00000 0.0 1.5 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2288 0.00000 0.0 1.2 -17.20327 -17.20327 -17.20326 -17.20326 0.0000 0.0000 -0.0023 ******* 2289 0.00000 0.0 1.1 -17.20327 -17.20327 -17.20327 -17.20326 0.0000 0.0000 -0.0023 ******* 2290 0.00000 0.0 0.9 -17.20327 -17.20327 -17.20327 -17.20326 0.0000 0.0000 -0.0023 ******* 2291 0.00000 0.0 0.8 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2292 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2293 0.00000 0.0 0.6 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2294 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2295 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2296 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2297 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2298 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2299 0.00000 0.0 0.4 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2300 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2301 0.00000 0.0 0.5 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2302 0.00000 0.0 0.6 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2303 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2304 0.00000 0.0 0.7 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2305 0.00000 0.0 0.8 -17.20327 -17.20327 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2306 0.00000 0.0 0.9 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2307 0.00000 0.0 1.0 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2308 0.00000 0.0 1.1 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2309 0.00000 0.0 1.2 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2310 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20328 Hartree a.u. kinetic energy = 7.85023 Hartree a.u. electrostatic energy = -22.94494 Hartree a.u. esr = 0.12239 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41889 Hartree a.u. n-l pseudopotential energy = 4.51269 Hartree a.u. exchange-correlation energy = -4.20237 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.18 -8.68 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.108915E+01 0.151743E+00 0.133442E+01 H 0.361558E+00 -0.110857E+01 -0.117044E+01 O -0.398959E+00 -0.416222E+00 0.376739E+00 ATOMIC_VELOCITIES H -0.165748E-04 0.440129E-04 0.308301E-04 H -0.402060E-04 -0.425226E-04 -0.857893E-05 O 0.357711E-05 -0.938876E-07 -0.140179E-05 Forces acting on atoms (au): H -0.129915E-02 0.489504E-03 0.118708E-02 H -0.156235E-02 -0.453555E-03 -0.772663E-03 O 0.362236E-02 0.158784E-03 -0.341144E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.64 0.9467 2 0.05 0.0148 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2310 0.00000 0.0 1.3 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 1.041 sec. 2311 0.00000 0.0 1.4 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2312 0.00000 0.0 1.6 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2313 0.00000 0.0 1.7 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2314 0.00000 0.0 1.8 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2315 0.00000 0.0 1.9 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2316 0.00000 0.0 2.1 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2317 0.00000 0.0 2.2 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2318 0.00000 0.0 2.3 -17.20328 -17.20328 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2319 0.00000 0.0 2.4 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2320 0.00000 0.0 2.5 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2321 0.00000 0.0 2.7 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2322 0.00000 0.0 2.8 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2323 0.00000 0.0 2.9 -17.20329 -17.20329 -17.20327 -17.20327 0.0000 0.0000 -0.0023 ******* 2324 0.00000 0.0 3.0 -17.20329 -17.20329 -17.20328 -17.20327 0.0000 0.0000 -0.0023 ******* 2325 0.00000 0.0 3.1 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2326 0.00000 0.0 3.2 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2327 0.00000 0.0 3.3 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2328 0.00000 0.0 3.4 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2329 0.00000 0.0 3.5 -17.20329 -17.20329 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2330 0.00000 0.0 3.6 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2331 0.00000 0.0 3.6 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2332 0.00000 0.0 3.7 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2333 0.00000 0.0 3.8 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2334 0.00000 0.0 3.8 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2335 0.00000 0.0 3.9 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2336 0.00000 0.0 4.0 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2337 0.00000 0.0 4.0 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2338 0.00000 0.0 4.1 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* 2339 0.00000 0.0 4.1 -17.20330 -17.20330 -17.20328 -17.20328 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2340 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20331 Hartree a.u. kinetic energy = 7.84924 Hartree a.u. electrostatic energy = -22.94519 Hartree a.u. esr = 0.12225 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41824 Hartree a.u. n-l pseudopotential energy = 4.51302 Hartree a.u. exchange-correlation energy = -4.20213 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.21 -8.66 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.108535E+01 0.156299E+00 0.133876E+01 H 0.355459E+00 -0.111301E+01 -0.117218E+01 O -0.398335E+00 -0.416230E+00 0.376576E+00 ATOMIC_VELOCITIES H -0.595468E-04 0.533967E-04 0.562558E-04 H -0.846736E-04 -0.518908E-04 -0.230115E-04 O 0.908568E-05 -0.948713E-07 -0.209434E-05 Forces acting on atoms (au): H -0.265152E-03 0.121957E-05 0.210419E-04 H -0.225422E-03 0.250955E-04 0.550402E-04 O 0.182862E-02 -0.524528E-04 -0.530436E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.93 0.9418 2 0.27 0.0148 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2340 0.00000 0.0 4.1 -17.20331 -17.20331 -17.20329 -17.20328 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.781 sec. 2341 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20328 0.0000 0.0000 -0.0023 ******* 2342 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2343 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2344 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2345 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2346 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2347 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2348 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2349 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2350 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2351 0.00000 0.0 4.2 -17.20331 -17.20331 -17.20329 -17.20329 0.0000 0.0000 -0.0023 ******* 2352 0.00000 0.0 4.2 -17.20332 -17.20332 -17.20330 -17.20329 0.0000 0.0000 -0.0023 ******* 2353 0.00000 0.0 4.2 -17.20332 -17.20332 -17.20330 -17.20329 0.0000 0.0000 -0.0023 ******* 2354 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2355 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2356 0.00000 0.0 4.1 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2357 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2358 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2359 0.00000 0.0 4.0 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2360 0.00000 0.0 3.9 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2361 0.00000 0.0 3.9 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2362 0.00000 0.0 3.8 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2363 0.00000 0.0 3.8 -17.20332 -17.20332 -17.20330 -17.20330 0.0000 0.0000 -0.0023 ******* 2364 0.00000 0.0 3.7 -17.20332 -17.20332 -17.20331 -17.20330 0.0000 0.0000 -0.0023 ******* 2365 0.00000 0.0 3.7 -17.20332 -17.20332 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2366 0.00000 0.0 3.6 -17.20332 -17.20332 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2367 0.00000 0.0 3.5 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2368 0.00000 0.0 3.5 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2369 0.00000 0.0 3.4 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2370 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20333 Hartree a.u. kinetic energy = 7.84941 Hartree a.u. electrostatic energy = -22.94554 Hartree a.u. esr = 0.12255 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41874 Hartree a.u. n-l pseudopotential energy = 4.51390 Hartree a.u. exchange-correlation energy = -4.20236 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.24 -8.64 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107992E+01 0.160982E+00 0.134355E+01 H 0.347842E+00 -0.111747E+01 -0.117385E+01 O -0.397514E+00 -0.416244E+00 0.376379E+00 ATOMIC_VELOCITIES H -0.550331E-04 0.494977E-04 0.470077E-04 H -0.783108E-04 -0.462608E-04 -0.127978E-04 O 0.840048E-05 -0.203918E-06 -0.215518E-05 Forces acting on atoms (au): H 0.460596E-03 -0.142444E-03 -0.383420E-03 H 0.533096E-03 0.157025E-03 0.231339E-03 O 0.196642E-03 0.150754E-04 -0.144480E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.56 0.9353 2 0.23 0.0147 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2370 0.00000 0.0 3.3 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.809 sec. 2371 0.00000 0.0 3.3 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2372 0.00000 0.0 3.2 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2373 0.00000 0.0 3.2 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2374 0.00000 0.0 3.1 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2375 0.00000 0.0 3.0 -17.20333 -17.20333 -17.20331 -17.20331 0.0000 0.0000 -0.0023 ******* 2376 0.00000 0.0 3.0 -17.20333 -17.20333 -17.20332 -17.20331 0.0000 0.0000 -0.0023 ******* 2377 0.00000 0.0 2.9 -17.20333 -17.20333 -17.20332 -17.20331 0.0000 0.0000 -0.0023 ******* 2378 0.00000 0.0 2.8 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2379 0.00000 0.0 2.8 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2380 0.00000 0.0 2.7 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2381 0.00000 0.0 2.6 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2382 0.00000 0.0 2.5 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2383 0.00000 0.0 2.5 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2384 0.00000 0.0 2.4 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2385 0.00000 0.0 2.4 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2386 0.00000 0.0 2.3 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2387 0.00000 0.0 2.2 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2388 0.00000 0.0 2.2 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2389 0.00000 0.0 2.1 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2390 0.00000 0.0 2.0 -17.20333 -17.20333 -17.20332 -17.20332 0.0000 0.0000 -0.0023 ******* 2391 0.00000 0.0 2.0 -17.20333 -17.20333 -17.20333 -17.20332 0.0000 0.0000 -0.0023 ******* 2392 0.00000 0.0 1.9 -17.20333 -17.20333 -17.20333 -17.20332 0.0000 0.0000 -0.0023 ******* 2393 0.00000 0.0 1.8 -17.20333 -17.20333 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2394 0.00000 0.0 1.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2395 0.00000 0.0 1.7 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2396 0.00000 0.0 1.7 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2397 0.00000 0.0 1.6 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2398 0.00000 0.0 1.6 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2399 0.00000 0.0 1.5 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2400 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20334 Hartree a.u. kinetic energy = 7.84987 Hartree a.u. electrostatic energy = -22.94591 Hartree a.u. esr = 0.12282 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41927 Hartree a.u. n-l pseudopotential energy = 4.51463 Hartree a.u. exchange-correlation energy = -4.20265 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.26 -8.62 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107596E+01 0.165050E+00 0.134682E+01 H 0.342072E+00 -0.112129E+01 -0.117450E+01 O -0.396901E+00 -0.416259E+00 0.376214E+00 ATOMIC_VELOCITIES H -0.325285E-04 0.402970E-04 0.242459E-04 H -0.482126E-04 -0.388421E-04 -0.205946E-05 O 0.508658E-05 -0.916566E-07 -0.139772E-05 Forces acting on atoms (au): H 0.499661E-03 -0.212019E-03 -0.527363E-03 H 0.724668E-03 0.148668E-03 0.187323E-03 O -0.383732E-03 0.150246E-03 0.221169E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.69 0.9304 2 0.09 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2400 0.00000 0.0 1.5 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.841 sec. 2401 0.00000 0.0 1.4 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2402 0.00000 0.0 1.4 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2403 0.00000 0.0 1.3 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2404 0.00000 0.0 1.3 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2405 0.00000 0.0 1.2 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2406 0.00000 0.0 1.2 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2407 0.00000 0.0 1.1 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2408 0.00000 0.0 1.1 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2409 0.00000 0.0 1.1 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2410 0.00000 0.0 1.0 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2411 0.00000 0.0 1.0 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2412 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2413 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2414 0.00000 0.0 0.9 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2415 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2416 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2417 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20333 -17.20333 0.0000 0.0000 -0.0023 ******* 2418 0.00000 0.0 0.8 -17.20334 -17.20334 -17.20334 -17.20333 0.0000 0.0000 -0.0023 ******* 2419 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.20333 0.0000 0.0000 -0.0023 ******* 2420 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2421 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2422 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2423 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2424 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2425 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2426 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2427 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2428 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2429 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2430 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20334 Hartree a.u. kinetic energy = 7.85010 Hartree a.u. electrostatic energy = -22.94612 Hartree a.u. esr = 0.12295 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41951 Hartree a.u. n-l pseudopotential energy = 4.51499 Hartree a.u. exchange-correlation energy = -4.20280 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.27 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107394E+01 0.168205E+00 0.134788E+01 H 0.339152E+00 -0.112448E+01 -0.117427E+01 O -0.396590E+00 -0.416257E+00 0.376133E+00 ATOMIC_VELOCITIES H -0.134094E-04 0.301302E-04 0.308174E-06 H -0.179891E-04 -0.322079E-04 0.695374E-05 O 0.197806E-05 0.130892E-06 -0.457491E-06 Forces acting on atoms (au): H 0.345432E-03 -0.175992E-03 -0.423075E-03 H 0.540578E-03 0.128953E-03 0.170504E-03 O -0.535663E-03 0.132548E-03 0.206667E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.24 0.9279 2 0.01 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2430 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 2431 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2432 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2433 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2434 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2435 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2436 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2437 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2438 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2439 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* 2440 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.20334 0.0000 0.0000 -0.0023 ******* in while: event_index 10 ======================================== EMPLOY RULES: CURRENT_NFI= 2441 event_index= 10 event_step== 2441 ======================================== RULE EVENT: isave 500 RULE EVENT: iprint 900 RULE EVENT: electron_damping 0.150000000000000 RULE EVENT: ion_temperature NOSE RULE EVENT: tempw 800.000000000000 in while after: event_index 11 2441 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0023 ******* 2442 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0024 ******* 2443 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0024 ******* 2444 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0025 ******* 2445 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0025 ******* 2446 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0026 ******* 2447 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0026 ******* 2448 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0027 ******* 2449 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0027 ******* 2450 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0028 ******* 2451 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0028 ******* 2452 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0029 ******* 2453 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0029 ******* 2454 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0030 ******* 2455 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0030 ******* 2456 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0031 ******* 2457 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0031 ******* 2458 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 ******* 2459 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 ******* * Physical Quantities at step: 2460 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20334 Hartree a.u. kinetic energy = 7.85022 Hartree a.u. electrostatic energy = -22.94616 Hartree a.u. esr = 0.12301 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41965 Hartree a.u. n-l pseudopotential energy = 4.51511 Hartree a.u. exchange-correlation energy = -4.20286 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.27 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107334E+01 0.170698E+00 0.134709E+01 H 0.338478E+00 -0.112727E+01 -0.117325E+01 O -0.396509E+00 -0.416238E+00 0.376118E+00 ATOMIC_VELOCITIES H -0.113034E-05 0.274371E-04 -0.169607E-04 H 0.101885E-05 -0.317205E-04 0.159083E-04 O 0.702382E-08 0.269845E-06 0.663025E-07 Forces acting on atoms (au): H 0.206052E-03 -0.123271E-03 -0.191103E-03 H 0.284954E-03 0.124193E-03 0.880622E-04 O -0.512094E-03 0.103957E-03 0.148798E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.22 0.9271 2 0.00 0.0145 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2460 0.00000 0.0 0.4 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0032 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 2461 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0033 ******* 2462 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0033 ******* 2463 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0034 ******* 2464 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0034 ******* 2465 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0035 ******* 2466 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0035 ******* 2467 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0036 ******* 2468 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0036 ******* 2469 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0037 ******* 2470 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0037 ******* 2471 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0038 ******* 2472 0.00000 0.0 0.5 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0038 ******* 2473 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0039 ******* 2474 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0039 ******* 2475 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0040 ******* 2476 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0040 ******* 2477 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0041 ******* 2478 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0041 ******* 2479 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0042 ******* 2480 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0042 ******* 2481 0.00000 0.0 0.6 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0043 ******* 2482 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0043 ******* 2483 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 ******* 2484 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 ******* 2485 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0044 ******* 2486 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0045 ******* 2487 0.00000 0.0 0.7 -17.20334 -17.20334 -17.20334 -17.47426 0.0000 0.0000 -0.0045 ******* 2488 0.00000 0.0 0.7 -17.20335 -17.20335 -17.20334 -17.47426 0.0000 0.0000 -0.0046 ******* 2489 0.00000 0.0 0.7 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0046 ******* * Physical Quantities at step: 2490 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20335 Hartree a.u. kinetic energy = 7.85031 Hartree a.u. electrostatic energy = -22.94614 Hartree a.u. esr = 0.12302 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41972 Hartree a.u. n-l pseudopotential energy = 4.51509 Hartree a.u. exchange-correlation energy = -4.20288 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.27 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107362E+01 0.173300E+00 0.134499E+01 H 0.339120E+00 -0.113033E+01 -0.117146E+01 O -0.396567E+00 -0.416209E+00 0.376137E+00 ATOMIC_VELOCITIES H 0.673998E-05 0.309798E-04 -0.288985E-04 H 0.122409E-04 -0.369036E-04 0.235316E-04 O -0.119577E-05 0.373191E-06 0.338109E-06 Forces acting on atoms (au): H 0.440727E-04 -0.149258E-03 0.547084E-04 H 0.503871E-04 0.180936E-03 -0.626573E-04 O -0.306957E-03 0.102098E-03 0.127489E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.38 0.9273 2 0.01 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2490 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0047 ******* writing restart file: .//cp_91.save restart file written in 0.924 sec. 2491 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0047 ******* 2492 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0048 ******* 2493 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0048 ******* 2494 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0049 ******* 2495 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0049 ******* 2496 0.00000 0.0 0.8 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0050 ******* 2497 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0050 ******* 2498 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0051 ******* 2499 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0051 ******* 2500 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0052 ******* 2501 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0052 ******* 2502 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0053 ******* 2503 0.00000 0.0 0.9 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0053 ******* 2504 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0054 ******* 2505 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0054 ******* 2506 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 ******* 2507 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 ******* 2508 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0055 ******* 2509 0.00000 0.0 1.0 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0056 ******* 2510 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0056 ******* 2511 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0057 ******* 2512 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0057 ******* 2513 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0058 ******* 2514 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0058 ******* 2515 0.00000 0.0 1.1 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0059 ******* 2516 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0059 ******* 2517 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0060 ******* 2518 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0060 ******* 2519 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0061 ******* * Physical Quantities at step: 2520 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20335 Hartree a.u. kinetic energy = 7.85030 Hartree a.u. electrostatic energy = -22.94608 Hartree a.u. esr = 0.12298 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41966 Hartree a.u. n-l pseudopotential energy = 4.51496 Hartree a.u. exchange-correlation energy = -4.20286 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107440E+01 0.176392E+00 0.134200E+01 H 0.340502E+00 -0.113403E+01 -0.116906E+01 O -0.396704E+00 -0.416171E+00 0.376175E+00 ATOMIC_VELOCITIES H 0.973075E-05 0.384889E-04 -0.372777E-04 H 0.174753E-04 -0.462195E-04 0.296122E-04 O -0.171394E-05 0.487017E-06 0.482912E-06 Forces acting on atoms (au): H -0.116495E-03 -0.222672E-03 0.281913E-03 H -0.167287E-03 0.287895E-03 -0.202463E-03 O -0.134639E-04 0.816904E-04 0.586226E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.61 0.9281 2 0.01 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2520 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0061 ******* writing restart file: .//cp_91.save restart file written in 0.822 sec. 2521 0.00000 0.0 1.2 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0062 ******* 2522 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0062 ******* 2523 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0063 ******* 2524 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0063 ******* 2525 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0064 ******* 2526 0.00000 0.0 1.3 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0064 ******* 2527 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0065 ******* 2528 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0065 ******* 2529 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0066 ******* 2530 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0066 ******* 2531 0.00000 0.0 1.4 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 ******* 2532 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 ******* 2533 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47427 0.0000 0.0000 -0.0067 ******* 2534 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0068 ******* 2535 0.00000 0.0 1.5 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0068 ******* 2536 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0069 ******* 2537 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0069 ******* 2538 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0070 ******* 2539 0.00000 0.0 1.6 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0070 ******* 2540 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0071 ******* 2541 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0071 ******* 2542 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0072 ******* 2543 0.00000 0.0 1.7 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0072 ******* 2544 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0073 ******* 2545 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0073 ******* 2546 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0074 ******* 2547 0.00000 0.0 1.8 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0074 ******* 2548 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0075 ******* 2549 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0075 ******* * Physical Quantities at step: 2550 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20335 Hartree a.u. kinetic energy = 7.85023 Hartree a.u. electrostatic energy = -22.94601 Hartree a.u. esr = 0.12292 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41957 Hartree a.u. n-l pseudopotential energy = 4.51479 Hartree a.u. exchange-correlation energy = -4.20280 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107524E+01 0.180395E+00 0.133835E+01 H 0.342089E+00 -0.113882E+01 -0.116611E+01 O -0.396856E+00 -0.416122E+00 0.376219E+00 ATOMIC_VELOCITIES H 0.807842E-05 0.516215E-04 -0.434655E-04 H 0.168448E-04 -0.611845E-04 0.362849E-04 O -0.157013E-05 0.602450E-06 0.452364E-06 Forces acting on atoms (au): H -0.201996E-03 -0.363495E-03 0.499004E-03 H -0.320111E-03 0.476790E-03 -0.341530E-03 O 0.222478E-03 0.435586E-04 -0.284091E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.96 0.9290 2 0.01 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2550 0.00000 0.0 1.9 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0076 ******* writing restart file: .//cp_91.save restart file written in 0.770 sec. 2551 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0076 ******* 2552 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0077 ******* 2553 0.00000 0.0 2.0 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0077 ******* 2554 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 ******* 2555 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 ******* 2556 0.00000 0.0 2.1 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0078 ******* 2557 0.00000 0.0 2.2 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0079 ******* 2558 0.00000 0.0 2.2 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0079 ******* 2559 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47428 0.0000 0.0000 -0.0080 ******* 2560 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0080 ******* 2561 0.00000 0.0 2.3 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0081 ******* 2562 0.00000 0.0 2.4 -17.20335 -17.20335 -17.20334 -17.47429 0.0000 0.0000 -0.0081 ******* 2563 0.00000 0.0 2.4 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0082 ******* 2564 0.00000 0.0 2.5 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0082 ******* 2565 0.00000 0.0 2.5 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0083 ******* 2566 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0083 ******* 2567 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0084 ******* 2568 0.00000 0.0 2.6 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0084 ******* 2569 0.00000 0.0 2.7 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0085 ******* 2570 0.00000 0.0 2.7 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0085 ******* 2571 0.00000 0.0 2.8 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0086 ******* 2572 0.00000 0.0 2.9 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0086 ******* 2573 0.00000 0.0 2.9 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0087 ******* 2574 0.00000 0.0 3.0 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0087 ******* 2575 0.00000 0.0 3.0 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0088 ******* 2576 0.00000 0.0 3.1 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0088 ******* 2577 0.00000 0.0 3.2 -17.20336 -17.20336 -17.20334 -17.47429 0.0000 0.0000 -0.0089 ******* 2578 0.00000 0.0 3.2 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0089 ******* 2579 0.00000 0.0 3.3 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0089 ******* * Physical Quantities at step: 2580 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20336 Hartree a.u. kinetic energy = 7.85016 Hartree a.u. electrostatic energy = -22.94595 Hartree a.u. esr = 0.12287 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41948 Hartree a.u. n-l pseudopotential energy = 4.51467 Hartree a.u. exchange-correlation energy = -4.20276 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.25 -8.62 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107575E+01 0.185948E+00 0.133419E+01 H 0.343379E+00 -0.114532E+01 -0.116246E+01 O -0.396970E+00 -0.416062E+00 0.376251E+00 ATOMIC_VELOCITIES H 0.274605E-05 0.736256E-04 -0.490998E-04 H 0.110368E-04 -0.852684E-04 0.454909E-04 O -0.868298E-06 0.733479E-06 0.227353E-06 Forces acting on atoms (au): H -0.202478E-03 -0.635442E-03 0.686048E-03 H -0.357243E-03 0.795042E-03 -0.515121E-03 O 0.356600E-03 0.173966E-04 -0.606424E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.67 0.9296 2 0.00 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2580 0.00000 0.0 3.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0090 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 2581 0.00000 0.0 3.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0090 ******* 2582 0.00000 0.0 3.5 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0091 ******* 2583 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0091 ******* 2584 0.00000 0.0 3.6 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0092 ******* 2585 0.00000 0.0 3.7 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0092 ******* 2586 0.00000 0.0 3.8 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0093 ******* 2587 0.00000 0.0 3.9 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0093 ******* 2588 0.00000 0.0 4.0 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0094 ******* 2589 0.00000 0.0 4.1 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0094 ******* 2590 0.00000 0.0 4.2 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0095 ******* 2591 0.00000 0.0 4.3 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0095 ******* 2592 0.00000 0.0 4.4 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0096 ******* 2593 0.00000 0.0 4.5 -17.20336 -17.20336 -17.20334 -17.47430 0.0000 0.0000 -0.0096 ******* 2594 0.00000 0.0 4.6 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0097 ******* 2595 0.00000 0.0 4.7 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0097 ******* 2596 0.00000 0.0 4.8 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0098 ******* 2597 0.00000 0.0 4.9 -17.20336 -17.20336 -17.20334 -17.47431 0.0000 0.0000 -0.0098 ******* 2598 0.00000 0.0 5.0 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 ******* 2599 0.00000 0.0 5.1 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 ******* 2600 0.00000 0.0 5.3 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0099 ******* 2601 0.00000 0.0 5.4 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0100 ******* 2602 0.00000 0.0 5.5 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0100 ******* 2603 0.00000 0.0 5.7 -17.20336 -17.20336 -17.20333 -17.47431 0.0000 0.0000 -0.0101 ******* 2604 0.00000 0.0 5.8 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0101 ******* 2605 0.00000 0.0 5.9 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0102 ******* 2606 0.00000 0.0 6.1 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0102 ******* 2607 0.00000 0.0 6.3 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0103 ******* 2608 0.00000 0.0 6.4 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0103 ******* 2609 0.00000 0.0 6.6 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0104 ******* * Physical Quantities at step: 2610 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20336 Hartree a.u. kinetic energy = 7.85008 Hartree a.u. electrostatic energy = -22.94596 Hartree a.u. esr = 0.12284 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41939 Hartree a.u. n-l pseudopotential energy = 4.51463 Hartree a.u. exchange-correlation energy = -4.20272 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.25 -8.62 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107562E+01 0.194076E+00 0.132941E+01 H 0.343957E+00 -0.115464E+01 -0.115775E+01 O -0.396998E+00 -0.415987E+00 0.376256E+00 ATOMIC_VELOCITIES H -0.642711E-05 0.110143E-03 -0.582463E-04 H 0.127496E-05 -0.125442E-03 0.605723E-04 O 0.324579E-06 0.963813E-06 -0.146537E-06 Forces acting on atoms (au): H -0.110750E-03 -0.114118E-02 0.847194E-03 H -0.255379E-03 0.135312E-02 -0.743202E-03 O 0.355010E-03 -0.847013E-05 -0.411492E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 3.38 0.9297 2 0.00 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2610 0.00000 0.0 6.8 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0104 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 2611 0.00000 0.0 6.9 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0105 ******* 2612 0.00000 0.0 7.1 -17.20336 -17.20336 -17.20333 -17.47432 0.0000 0.0000 -0.0105 ******* 2613 0.00000 0.0 7.3 -17.20336 -17.20336 -17.20333 -17.47433 0.0000 0.0000 -0.0106 ******* 2614 0.00000 0.0 7.5 -17.20336 -17.20336 -17.20333 -17.47433 0.0000 0.0000 -0.0106 ******* 2615 0.00000 0.0 7.7 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0107 ******* 2616 0.00000 0.0 7.9 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0107 ******* 2617 0.00000 0.0 8.2 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0108 ******* 2618 0.00000 0.0 8.4 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0108 ******* 2619 0.00000 0.0 8.6 -17.20336 -17.20336 -17.20332 -17.47433 0.0000 0.0000 -0.0109 ******* 2620 0.00000 0.0 8.9 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0109 ******* 2621 0.00000 0.0 9.1 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0109 ******* 2622 0.00000 0.0 9.4 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0110 ******* 2623 0.00000 0.0 9.7 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0110 ******* 2624 0.00000 0.0 9.9 -17.20336 -17.20336 -17.20332 -17.47434 0.0000 0.0000 -0.0111 ******* 2625 0.00000 0.0 10.2 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0111 ******* 2626 0.00000 0.0 10.5 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0112 ******* 2627 0.00000 0.0 10.9 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0112 ******* 2628 0.00000 0.0 11.2 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0113 ******* 2629 0.00000 0.0 11.5 -17.20336 -17.20336 -17.20331 -17.47435 0.0000 0.0000 -0.0113 ******* 2630 0.00000 0.0 11.9 -17.20336 -17.20336 -17.20331 -17.47436 0.0000 0.0000 -0.0114 ******* 2631 0.00000 0.0 12.2 -17.20336 -17.20336 -17.20331 -17.47436 0.0000 0.0000 -0.0114 ******* 2632 0.00000 0.0 12.6 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0115 ******* 2633 0.00000 0.0 13.0 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0115 ******* 2634 0.00000 0.0 13.4 -17.20336 -17.20336 -17.20330 -17.47436 0.0000 0.0000 -0.0116 ******* 2635 0.00000 0.0 13.8 -17.20336 -17.20336 -17.20330 -17.47437 0.0000 0.0000 -0.0116 ******* 2636 0.00000 0.0 14.2 -17.20336 -17.20336 -17.20330 -17.47437 0.0000 0.0000 -0.0117 ******* 2637 0.00000 0.0 14.7 -17.20336 -17.20336 -17.20329 -17.47437 0.0000 0.0000 -0.0117 ******* 2638 0.00000 0.0 15.2 -17.20336 -17.20336 -17.20329 -17.47437 0.0000 0.0000 -0.0118 ******* 2639 0.00000 0.0 15.6 -17.20336 -17.20336 -17.20329 -17.47438 0.0000 0.0000 -0.0118 ******* * Physical Quantities at step: 2640 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20336 Hartree a.u. kinetic energy = 7.84998 Hartree a.u. electrostatic energy = -22.94605 Hartree a.u. esr = 0.12282 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41929 Hartree a.u. n-l pseudopotential energy = 4.51471 Hartree a.u. exchange-correlation energy = -4.20271 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.26 -8.61 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107445E+01 0.206554E+00 0.132335E+01 H 0.343533E+00 -0.116879E+01 -0.115113E+01 O -0.396897E+00 -0.415882E+00 0.376220E+00 ATOMIC_VELOCITIES H -0.203751E-04 0.173203E-03 -0.796699E-04 H -0.109461E-04 -0.195904E-03 0.902591E-04 O 0.197319E-05 0.143019E-05 -0.667108E-06 Forces acting on atoms (au): H 0.118775E-03 -0.204969E-02 0.107301E-02 H -0.826564E-05 0.236038E-02 -0.110283E-02 O 0.142338E-03 -0.650903E-04 0.631429E-05 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 8.07 0.9292 2 0.02 0.0147 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2640 0.00000 0.0 16.2 -17.20336 -17.20336 -17.20329 -17.47438 0.0000 0.0000 -0.0118 ******* writing restart file: .//cp_91.save restart file written in 0.779 sec. 2641 0.00001 0.0 16.7 -17.20336 -17.20336 -17.20328 -17.47438 0.0000 0.0000 -0.0119 ******* 2642 0.00001 0.0 17.2 -17.20336 -17.20336 -17.20328 -17.47439 0.0000 0.0000 -0.0119 ******* 2643 0.00001 0.0 17.8 -17.20336 -17.20336 -17.20328 -17.47439 0.0000 0.0000 -0.0120 ******* 2644 0.00001 0.0 18.4 -17.20336 -17.20336 -17.20328 -17.47439 0.0000 0.0000 -0.0120 ******* 2645 0.00001 0.0 19.0 -17.20336 -17.20336 -17.20327 -17.47440 0.0000 0.0000 -0.0121 ******* 2646 0.00001 0.0 19.6 -17.20336 -17.20336 -17.20327 -17.47440 0.0000 0.0000 -0.0121 ******* 2647 0.00001 0.0 20.3 -17.20336 -17.20336 -17.20327 -17.47440 0.0000 0.0000 -0.0122 ******* 2648 0.00001 0.0 21.0 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0122 ******* 2649 0.00001 0.0 21.7 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0123 ******* 2650 0.00001 0.0 22.4 -17.20336 -17.20336 -17.20326 -17.47441 0.0000 0.0000 -0.0123 ******* 2651 0.00001 0.0 23.2 -17.20336 -17.20336 -17.20325 -17.47442 0.0000 0.0000 -0.0124 ******* 2652 0.00001 0.0 24.0 -17.20336 -17.20336 -17.20325 -17.47442 0.0000 0.0000 -0.0124 ******* 2653 0.00001 0.0 24.8 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 ******* 2654 0.00001 0.0 25.7 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 ******* 2655 0.00001 0.0 26.6 -17.20336 -17.20336 -17.20324 -17.47443 0.0000 0.0000 -0.0125 ******* 2656 0.00001 0.0 27.5 -17.20336 -17.20336 -17.20323 -17.47444 0.0000 0.0000 -0.0126 ******* 2657 0.00001 0.0 28.5 -17.20336 -17.20336 -17.20323 -17.47444 0.0000 0.0000 -0.0126 ******* 2658 0.00001 0.0 29.5 -17.20336 -17.20336 -17.20322 -17.47445 0.0000 0.0000 -0.0127 ******* 2659 0.00001 0.0 30.6 -17.20336 -17.20336 -17.20321 -17.47445 0.0000 0.0000 -0.0127 ******* 2660 0.00001 0.0 31.7 -17.20336 -17.20336 -17.20321 -17.47446 0.0000 0.0000 -0.0128 ******* 2661 0.00001 0.0 32.9 -17.20336 -17.20336 -17.20320 -17.47447 0.0000 0.0000 -0.0128 ******* 2662 0.00001 0.0 34.1 -17.20336 -17.20336 -17.20320 -17.47447 0.0000 0.0000 -0.0129 ******* 2663 0.00001 0.0 35.3 -17.20336 -17.20336 -17.20319 -17.47448 0.0000 0.0000 -0.0129 ******* 2664 0.00001 0.0 36.6 -17.20336 -17.20336 -17.20318 -17.47448 0.0000 0.0000 -0.0130 ******* 2665 0.00001 0.0 38.0 -17.20336 -17.20336 -17.20318 -17.47449 0.0000 0.0000 -0.0130 ******* 2666 0.00001 0.0 39.4 -17.20336 -17.20336 -17.20317 -17.47450 0.0000 0.0000 -0.0131 ******* 2667 0.00001 0.0 40.9 -17.20336 -17.20336 -17.20316 -17.47450 0.0000 0.0000 -0.0131 ******* 2668 0.00001 0.0 42.5 -17.20336 -17.20336 -17.20315 -17.47451 0.0000 0.0000 -0.0131 ******* 2669 0.00001 0.0 44.1 -17.20335 -17.20335 -17.20315 -17.47452 0.0000 0.0000 -0.0132 ******* * Physical Quantities at step: 2670 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20335 Hartree a.u. kinetic energy = 7.84985 Hartree a.u. electrostatic energy = -22.94626 Hartree a.u. esr = 0.12283 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41917 Hartree a.u. n-l pseudopotential energy = 4.51495 Hartree a.u. exchange-correlation energy = -4.20272 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.26 -8.60 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107177E+01 0.226856E+00 0.131418E+01 H 0.341987E+00 -0.119174E+01 -0.114048E+01 O -0.396631E+00 -0.415715E+00 0.376127E+00 ATOMIC_VELOCITIES H -0.403336E-04 0.290934E-03 -0.131781E-03 H -0.230749E-04 -0.329008E-03 0.155055E-03 O 0.399465E-05 0.239858E-05 -0.146622E-05 Forces acting on atoms (au): H 0.521169E-03 -0.374670E-02 0.158713E-02 H 0.377890E-03 0.425586E-02 -0.183787E-02 O -0.297586E-03 -0.178847E-03 0.116497E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 22.87 0.9285 2 0.07 0.0147 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2670 0.00001 0.0 45.8 -17.20335 -17.20335 -17.20314 -17.47452 0.0000 0.0000 -0.0132 ******* writing restart file: .//cp_91.save restart file written in 0.828 sec. 2671 0.00001 0.0 47.6 -17.20335 -17.20335 -17.20313 -17.47453 0.0000 0.0000 -0.0133 ******* 2672 0.00001 0.0 49.4 -17.20335 -17.20335 -17.20312 -17.47454 0.0000 0.0000 -0.0133 ******* 2673 0.00001 0.0 51.4 -17.20335 -17.20335 -17.20311 -17.47455 0.0000 0.0000 -0.0134 ******* 2674 0.00001 0.0 53.4 -17.20335 -17.20335 -17.20310 -17.47456 0.0000 0.0000 -0.0134 ******* 2675 0.00002 0.0 55.5 -17.20335 -17.20335 -17.20308 -17.47457 0.0000 0.0000 -0.0135 ******* 2676 0.00002 0.0 57.7 -17.20335 -17.20335 -17.20307 -17.47458 0.0000 0.0000 -0.0135 ******* 2677 0.00002 0.0 60.0 -17.20335 -17.20335 -17.20306 -17.47459 0.0000 0.0000 -0.0135 ******* 2678 0.00002 0.0 62.4 -17.20334 -17.20334 -17.20305 -17.47460 0.0000 0.0000 -0.0136 ******* 2679 0.00002 0.0 64.9 -17.20334 -17.20334 -17.20303 -17.47461 0.0000 0.0000 -0.0136 ******* 2680 0.00002 0.0 67.6 -17.20334 -17.20334 -17.20302 -17.47462 0.0000 0.0000 -0.0137 ******* 2681 0.00002 0.0 70.4 -17.20334 -17.20334 -17.20300 -17.47463 0.0000 0.0000 -0.0137 ******* 2682 0.00002 0.0 73.3 -17.20334 -17.20334 -17.20299 -17.47464 0.0000 0.0000 -0.0138 ******* 2683 0.00002 0.0 76.3 -17.20333 -17.20333 -17.20297 -17.47465 0.0000 0.0000 -0.0138 ******* 2684 0.00002 0.0 79.5 -17.20333 -17.20333 -17.20295 -17.47466 0.0000 0.0000 -0.0139 ******* 2685 0.00002 0.0 82.8 -17.20333 -17.20333 -17.20294 -17.47468 0.0000 0.0000 -0.0139 ******* 2686 0.00002 0.0 86.3 -17.20333 -17.20333 -17.20292 -17.47469 0.0000 0.0000 -0.0139 ******* 2687 0.00002 0.0 89.9 -17.20332 -17.20332 -17.20290 -17.47471 0.0000 0.0000 -0.0140 ******* 2688 0.00003 0.0 93.7 -17.20332 -17.20332 -17.20288 -17.47472 0.0000 0.0000 -0.0140 ******* 2689 0.00003 0.0 97.8 -17.20332 -17.20332 -17.20285 -17.47474 0.0000 0.0000 -0.0141 ******* 2690 0.00003 0.0 102.0 -17.20332 -17.20332 -17.20283 -17.47475 0.0000 0.0000 -0.0141 ******* 2691 0.00003 0.0 106.4 -17.20331 -17.20331 -17.20281 -17.47477 0.0000 0.0000 -0.0142 ******* 2692 0.00003 0.0 111.0 -17.20331 -17.20331 -17.20278 -17.47479 0.0000 0.0000 -0.0142 ******* 2693 0.00003 0.0 115.8 -17.20331 -17.20331 -17.20276 -17.47480 0.0000 0.0000 -0.0142 ******* 2694 0.00003 0.0 120.9 -17.20330 -17.20330 -17.20273 -17.47482 0.0000 0.0000 -0.0143 ******* 2695 0.00003 0.0 126.3 -17.20330 -17.20330 -17.20270 -17.47484 0.0000 0.0000 -0.0143 ******* 2696 0.00004 0.0 131.9 -17.20329 -17.20329 -17.20267 -17.47486 0.0000 0.0000 -0.0144 ******* 2697 0.00004 0.0 137.8 -17.20329 -17.20329 -17.20263 -17.47488 0.0000 0.0000 -0.0144 ******* 2698 0.00004 0.0 143.9 -17.20328 -17.20328 -17.20260 -17.47491 0.0000 0.0000 -0.0144 ******* 2699 0.00004 0.0 150.4 -17.20328 -17.20328 -17.20256 -17.47493 0.0000 0.0000 -0.0145 ******* * Physical Quantities at step: 2700 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20327 Hartree a.u. kinetic energy = 7.84955 Hartree a.u. electrostatic energy = -22.94669 Hartree a.u. esr = 0.12278 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41877 Hartree a.u. n-l pseudopotential energy = 4.51534 Hartree a.u. exchange-correlation energy = -4.20270 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.28 -8.59 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.106684E+01 0.262469E+00 0.129739E+01 H 0.339540E+00 -0.123212E+01 -0.112071E+01 O -0.396167E+00 -0.415414E+00 0.375939E+00 ATOMIC_VELOCITIES H -0.724443E-04 0.529848E-03 -0.260704E-03 H -0.297186E-04 -0.602663E-03 0.306335E-03 O 0.643612E-05 0.458726E-05 -0.287464E-05 Forces acting on atoms (au): H 0.110490E-02 -0.715809E-02 0.290139E-02 H 0.835370E-03 0.810674E-02 -0.351843E-02 O -0.801701E-03 -0.421191E-03 0.287051E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 78.51 0.9303 2 0.22 0.0147 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2700 0.00004 0.0 157.2 -17.20327 -17.20327 -17.20253 -17.47495 0.0000 0.0000 -0.0145 ******* writing restart file: .//cp_91.save restart file written in 0.796 sec. 2701 0.00004 0.0 164.4 -17.20327 -17.20327 -17.20249 -17.47498 0.0000 0.0000 -0.0146 ******* 2702 0.00005 0.0 171.9 -17.20326 -17.20326 -17.20244 -17.47500 0.0000 0.0000 -0.0146 ******* 2703 0.00005 0.0 179.8 -17.20325 -17.20325 -17.20240 -17.47503 0.0000 0.0000 -0.0146 ******* 2704 0.00005 0.0 188.1 -17.20325 -17.20325 -17.20235 -17.47506 0.0000 0.0000 -0.0147 ******* 2705 0.00005 0.0 196.9 -17.20324 -17.20324 -17.20231 -17.47509 0.0000 0.0000 -0.0147 ******* 2706 0.00005 0.0 206.0 -17.20323 -17.20323 -17.20225 -17.47512 0.0000 0.0000 -0.0147 ******* 2707 0.00006 0.0 215.7 -17.20323 -17.20323 -17.20220 -17.47515 0.0000 0.0000 -0.0148 ******* 2708 0.00006 0.0 225.8 -17.20322 -17.20322 -17.20214 -17.47519 0.0000 0.0000 -0.0148 ******* 2709 0.00006 0.0 236.5 -17.20321 -17.20321 -17.20208 -17.47522 0.0000 0.0000 -0.0148 ******* 2710 0.00006 0.0 247.7 -17.20319 -17.20319 -17.20202 -17.47525 0.0000 0.0000 -0.0149 ******* 2711 0.00007 0.0 259.5 -17.20318 -17.20318 -17.20195 -17.47529 0.0000 0.0000 -0.0149 ******* 2712 0.00007 0.0 271.9 -17.20317 -17.20317 -17.20188 -17.47533 0.0000 0.0000 -0.0149 ******* 2713 0.00007 0.0 285.0 -17.20316 -17.20316 -17.20181 -17.47538 0.0000 0.0000 -0.0150 ******* 2714 0.00008 0.0 298.7 -17.20315 -17.20315 -17.20173 -17.47542 0.0000 0.0000 -0.0150 ******* 2715 0.00008 0.0 313.1 -17.20314 -17.20314 -17.20165 -17.47547 0.0000 0.0000 -0.0150 ******* 2716 0.00008 0.0 328.3 -17.20313 -17.20313 -17.20157 -17.47551 0.0000 0.0000 -0.0151 ******* 2717 0.00009 0.0 344.4 -17.20311 -17.20311 -17.20148 -17.47556 0.0000 0.0000 -0.0151 ******* 2718 0.00009 0.0 361.2 -17.20310 -17.20310 -17.20138 -17.47562 0.0000 0.0000 -0.0151 ******* 2719 0.00010 0.0 378.9 -17.20308 -17.20308 -17.20128 -17.47567 0.0000 0.0000 -0.0151 ******* 2720 0.00010 0.0 397.6 -17.20306 -17.20306 -17.20118 -17.47573 0.0000 0.0000 -0.0152 ******* 2721 0.00011 0.0 417.2 -17.20305 -17.20305 -17.20107 -17.47579 0.0000 0.0000 -0.0152 ******* 2722 0.00011 0.0 437.8 -17.20303 -17.20303 -17.20095 -17.47586 0.0000 0.0000 -0.0152 ******* 2723 0.00012 0.0 459.6 -17.20301 -17.20301 -17.20083 -17.47592 0.0000 0.0000 -0.0152 ******* 2724 0.00012 0.0 482.4 -17.20299 -17.20299 -17.20070 -17.47599 0.0000 0.0000 -0.0153 ******* 2725 0.00013 0.0 506.5 -17.20297 -17.20297 -17.20056 -17.47607 0.0000 0.0000 -0.0153 ******* 2726 0.00013 0.0 531.8 -17.20295 -17.20295 -17.20042 -17.47614 0.0000 0.0000 -0.0153 ******* 2727 0.00014 0.0 558.4 -17.20292 -17.20292 -17.20027 -17.47622 0.0000 0.0000 -0.0153 ******* 2728 0.00015 0.0 586.4 -17.20290 -17.20290 -17.20011 -17.47631 0.0000 0.0000 -0.0153 ******* 2729 0.00016 0.0 615.8 -17.20287 -17.20287 -17.19994 -17.47640 0.0000 0.0000 -0.0153 ******* * Physical Quantities at step: 2730 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20284 Hartree a.u. kinetic energy = 7.84838 Hartree a.u. electrostatic energy = -22.94772 Hartree a.u. esr = 0.12231 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41685 Hartree a.u. n-l pseudopotential energy = 4.51574 Hartree a.u. exchange-correlation energy = -4.20239 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.30 -8.55 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105767E+01 0.330257E+00 0.126150E+01 H 0.337093E+00 -0.130959E+01 -0.107875E+01 O -0.395435E+00 -0.414804E+00 0.375557E+00 ATOMIC_VELOCITIES H -0.141774E-03 0.104056E-02 -0.586707E-03 H -0.211610E-04 -0.119354E-02 0.684387E-03 O 0.102647E-04 0.963775E-05 -0.615374E-05 Forces acting on atoms (au): H 0.192869E-02 -0.145092E-01 0.631437E-02 H 0.112726E-02 0.165666E-01 -0.743561E-02 O -0.695478E-03 -0.116783E-02 0.249456E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 323.04 0.9457 2 0.72 0.0147 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2730 0.00016 0.0 646.8 -17.20284 -17.20284 -17.19977 -17.47649 0.0000 0.0000 -0.0153 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 2731 0.00017 0.0 679.4 -17.20281 -17.20281 -17.19959 -17.47659 0.0000 0.0000 -0.0153 ******* 2732 0.00018 0.0 713.6 -17.20278 -17.20278 -17.19939 -17.47669 0.0000 0.0000 -0.0154 ******* 2733 0.00019 0.0 749.5 -17.20275 -17.20275 -17.19919 -17.47680 0.0000 0.0000 -0.0154 ******* 2734 0.00020 0.0 787.3 -17.20271 -17.20271 -17.19897 -17.47691 0.0000 0.0000 -0.0154 ******* 2735 0.00021 0.0 827.0 -17.20268 -17.20268 -17.19875 -17.47703 0.0000 0.0000 -0.0154 ******* 2736 0.00022 0.0 868.6 -17.20264 -17.20264 -17.19851 -17.47715 0.0000 0.0000 -0.0154 ******* 2737 0.00023 0.0 912.3 -17.20260 -17.20260 -17.19827 -17.47729 0.0000 0.0000 -0.0153 ******* 2738 0.00024 0.0 958.2 -17.20256 -17.20256 -17.19800 -17.47742 0.0000 0.0000 -0.0153 ******* 2739 0.00025 0.0 1006.2 -17.20251 -17.20251 -17.19773 -17.47757 0.0000 0.0000 -0.0153 ******* 2740 0.00026 0.0 1056.6 -17.20246 -17.20246 -17.19744 -17.47772 0.0000 0.0000 -0.0153 ******* 2741 0.00028 0.0 1109.4 -17.20241 -17.20241 -17.19714 -17.47788 0.0000 0.0000 -0.0153 ******* 2742 0.00029 0.0 1164.7 -17.20236 -17.20236 -17.19683 -17.47804 0.0000 0.0000 -0.0153 ******* 2743 0.00031 0.0 1222.5 -17.20230 -17.20230 -17.19650 -17.47822 0.0000 0.0000 -0.0153 ******* 2744 0.00032 0.0 1283.0 -17.20225 -17.20225 -17.19615 -17.47840 0.0000 0.0000 -0.0152 ******* 2745 0.00034 0.0 1346.2 -17.20218 -17.20218 -17.19579 -17.47859 0.0000 0.0000 -0.0152 ******* 2746 0.00035 0.0 1412.1 -17.20212 -17.20212 -17.19541 -17.47879 0.0000 0.0000 -0.0152 ******* 2747 0.00037 0.0 1481.0 -17.20205 -17.20205 -17.19502 -17.47901 0.0000 0.0000 -0.0151 ******* 2748 0.00039 0.0 1552.7 -17.20198 -17.20198 -17.19461 -17.47923 0.0000 0.0000 -0.0151 ******* 2749 0.00041 0.0 1627.4 -17.20191 -17.20191 -17.19418 -17.47946 0.0000 0.0000 -0.0150 ******* 2750 0.00043 0.0 1705.1 -17.20183 -17.20183 -17.19373 -17.47971 0.0000 0.0000 -0.0150 ******* 2751 0.00045 0.0 1785.9 -17.20175 -17.20175 -17.19326 -17.47997 0.0000 0.0000 -0.0149 ******* 2752 0.00047 0.0 1869.8 -17.20166 -17.20166 -17.19278 -17.48024 0.0000 0.0000 -0.0149 ******* 2753 0.00050 0.0 1956.7 -17.20157 -17.20157 -17.19228 -17.48052 0.0000 0.0000 -0.0148 ******* 2754 0.00052 0.0 2046.7 -17.20148 -17.20148 -17.19176 -17.48082 0.0000 0.0000 -0.0147 ******* 2755 0.00054 0.0 2139.8 -17.20138 -17.20138 -17.19122 -17.48113 0.0000 0.0000 -0.0146 ******* 2756 0.00057 0.0 2235.8 -17.20128 -17.20128 -17.19066 -17.48145 0.0000 0.0000 -0.0146 ******* 2757 0.00060 0.0 2334.8 -17.20117 -17.20117 -17.19008 -17.48180 0.0000 0.0000 -0.0145 ******* 2758 0.00063 0.0 2436.7 -17.20106 -17.20106 -17.18949 -17.48215 0.0000 0.0000 -0.0144 ******* 2759 0.00066 0.0 2541.3 -17.20095 -17.20095 -17.18887 -17.48253 0.0000 0.0000 -0.0143 ******* * Physical Quantities at step: 2760 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20083 Hartree a.u. kinetic energy = 7.84317 Hartree a.u. electrostatic energy = -22.95073 Hartree a.u. esr = 0.11983 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40809 Hartree a.u. n-l pseudopotential energy = 4.51537 Hartree a.u. exchange-correlation energy = -4.20056 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.40 -12.31 -8.47 -6.49 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.103787E+01 0.463777E+00 0.117868E+01 H 0.336322E+00 -0.146318E+01 -0.981406E+00 O -0.394139E+00 -0.413540E+00 0.374642E+00 ATOMIC_VELOCITIES H -0.328829E-03 0.199133E-02 -0.134268E-02 H 0.481819E-05 -0.229294E-02 0.159487E-02 O 0.204122E-04 0.190012E-04 -0.158880E-04 Forces acting on atoms (au): H 0.301485E-02 -0.299529E-01 0.142141E-01 H 0.675406E-03 0.346608E-01 -0.160780E-01 O 0.268879E-02 -0.359579E-02 -0.839537E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1322.69 1.0219 2 3.16 0.0148 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2760 0.00069 0.0 2648.5 -17.20083 -17.20083 -17.18825 -17.48292 0.0000 0.0000 -0.0142 ******* writing restart file: .//cp_91.save restart file written in 0.813 sec. 2761 0.00072 0.0 2758.2 -17.20070 -17.20070 -17.18760 -17.48333 0.0000 0.0000 -0.0141 ******* 2762 0.00075 0.0 2870.1 -17.20057 -17.20057 -17.18694 -17.48376 0.0000 0.0000 -0.0139 ******* 2763 0.00078 0.0 2984.1 -17.20044 -17.20044 -17.18627 -17.48421 0.0000 0.0000 -0.0138 ******* 2764 0.00082 0.0 3099.8 -17.20030 -17.20030 -17.18558 -17.48468 0.0000 0.0000 -0.0137 ******* 2765 0.00085 0.0 3216.9 -17.20016 -17.20016 -17.18488 -17.48517 0.0000 0.0000 -0.0135 ******* 2766 0.00089 0.0 3335.2 -17.20001 -17.20001 -17.18417 -17.48568 0.0000 0.0000 -0.0134 ******* 2767 0.00093 0.0 3454.3 -17.19986 -17.19986 -17.18345 -17.48621 0.0000 0.0000 -0.0132 ******* 2768 0.00097 0.0 3573.8 -17.19971 -17.19971 -17.18273 -17.48677 0.0000 0.0000 -0.0131 ******* 2769 0.00101 0.0 3693.2 -17.19955 -17.19955 -17.18201 -17.48735 0.0000 0.0000 -0.0129 ******* 2770 0.00105 0.0 3812.0 -17.19939 -17.19939 -17.18128 -17.48795 0.0000 0.0000 -0.0127 ******* 2771 0.00109 0.0 3929.8 -17.19922 -17.19922 -17.18055 -17.48858 0.0000 0.0000 -0.0125 ******* 2772 0.00113 0.0 4046.1 -17.19905 -17.19905 -17.17983 -17.48923 0.0000 0.0000 -0.0123 ******* 2773 0.00117 0.0 4160.2 -17.19888 -17.19888 -17.17912 -17.48991 0.0000 0.0000 -0.0121 ******* 2774 0.00121 0.0 4271.6 -17.19871 -17.19871 -17.17842 -17.49061 0.0000 0.0000 -0.0119 ******* 2775 0.00126 0.0 4379.7 -17.19853 -17.19853 -17.17773 -17.49133 0.0000 0.0000 -0.0117 ******* 2776 0.00130 0.0 4484.0 -17.19835 -17.19835 -17.17705 -17.49208 0.0000 0.0000 -0.0115 ******* 2777 0.00134 0.0 4583.6 -17.19817 -17.19817 -17.17640 -17.49286 0.0000 0.0000 -0.0113 ******* 2778 0.00138 0.0 4678.2 -17.19800 -17.19800 -17.17577 -17.49367 0.0000 0.0000 -0.0111 ******* 2779 0.00143 0.0 4767.0 -17.19782 -17.19782 -17.17517 -17.49450 0.0000 0.0000 -0.0108 ******* 2780 0.00147 0.0 4849.5 -17.19764 -17.19764 -17.17461 -17.49535 0.0000 0.0000 -0.0106 ******* 2781 0.00151 0.0 4925.1 -17.19746 -17.19746 -17.17407 -17.49623 0.0000 0.0000 -0.0103 ******* 2782 0.00155 0.0 4993.3 -17.19729 -17.19729 -17.17357 -17.49714 0.0000 0.0000 -0.0101 ******* 2783 0.00159 0.0 5053.5 -17.19712 -17.19712 -17.17312 -17.49807 0.0000 0.0000 -0.0098 ******* 2784 0.00163 0.0 5105.3 -17.19695 -17.19695 -17.17271 -17.49902 0.0000 0.0000 -0.0096 ******* 2785 0.00167 0.0 5148.3 -17.19679 -17.19679 -17.17234 -17.50000 0.0000 0.0000 -0.0093 ******* 2786 0.00170 0.0 5182.2 -17.19664 -17.19664 -17.17202 -17.50100 0.0000 0.0000 -0.0091 ******* 2787 0.00173 0.0 5206.5 -17.19649 -17.19649 -17.17175 -17.50202 0.0000 0.0000 -0.0088 ******* 2788 0.00177 0.0 5221.3 -17.19634 -17.19634 -17.17154 -17.50306 0.0000 0.0000 -0.0085 ******* 2789 0.00180 0.0 5226.2 -17.19621 -17.19621 -17.17138 -17.50412 0.0000 0.0000 -0.0083 ******* * Physical Quantities at step: 2790 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19608 Hartree a.u. kinetic energy = 7.82575 Hartree a.u. electrostatic energy = -22.95587 Hartree a.u. esr = 0.11292 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.38434 Hartree a.u. n-l pseudopotential energy = 4.51256 Hartree a.u. exchange-correlation energy = -4.19417 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.23 -12.33 -8.28 -6.42 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.992839E+00 0.676844E+00 0.101364E+01 H 0.336589E+00 -0.170767E+01 -0.780434E+00 O -0.391319E+00 -0.411560E+00 0.372379E+00 ATOMIC_VELOCITIES H -0.675814E-03 0.245823E-02 -0.221896E-02 H -0.142306E-04 -0.280034E-02 0.277011E-02 O 0.434718E-04 0.215525E-04 -0.347217E-04 Forces acting on atoms (au): H 0.466030E-02 -0.481484E-01 0.248279E-01 H -0.322504E-03 0.563146E-01 -0.282702E-01 O 0.804854E-02 -0.827723E-02 -0.192123E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2605.15 1.2824 2 10.93 0.0150 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2790 0.00182 0.0 5221.2 -17.19608 -17.19608 -17.17128 -17.50520 0.0000 0.0000 -0.0080 ******* writing restart file: .//cp_91.save restart file written in 0.780 sec. 2791 0.00185 0.0 5206.4 -17.19596 -17.19596 -17.17123 -17.50630 0.0000 0.0000 -0.0077 ******* 2792 0.00187 0.0 5181.7 -17.19584 -17.19584 -17.17123 -17.50740 0.0000 0.0000 -0.0075 ******* 2793 0.00189 0.0 5147.5 -17.19574 -17.19574 -17.17129 -17.50853 0.0000 0.0000 -0.0072 ******* 2794 0.00190 0.0 5103.8 -17.19565 -17.19565 -17.17141 -17.50966 0.0000 0.0000 -0.0069 ******* 2795 0.00192 0.0 5051.0 -17.19557 -17.19557 -17.17158 -17.51080 0.0000 0.0000 -0.0067 ******* 2796 0.00193 0.0 4989.6 -17.19550 -17.19550 -17.17180 -17.51195 0.0000 0.0000 -0.0064 ******* 2797 0.00193 0.0 4919.8 -17.19544 -17.19544 -17.17207 -17.51311 0.0000 0.0000 -0.0062 ******* 2798 0.00194 0.0 4842.2 -17.19539 -17.19539 -17.17239 -17.51427 0.0000 0.0000 -0.0059 ******* 2799 0.00194 0.0 4757.3 -17.19536 -17.19536 -17.17276 -17.51544 0.0000 0.0000 -0.0057 ******* 2800 0.00193 0.0 4665.8 -17.19533 -17.19533 -17.17317 -17.51660 0.0000 0.0000 -0.0055 ******* 2801 0.00193 0.0 4568.1 -17.19532 -17.19532 -17.17362 -17.51776 0.0000 0.0000 -0.0052 ******* 2802 0.00192 0.0 4465.0 -17.19532 -17.19532 -17.17411 -17.51892 0.0000 0.0000 -0.0050 ******* 2803 0.00191 0.0 4357.0 -17.19533 -17.19533 -17.17463 -17.52007 0.0000 0.0000 -0.0048 ******* 2804 0.00189 0.0 4244.8 -17.19535 -17.19535 -17.17518 -17.52122 0.0000 0.0000 -0.0046 ******* 2805 0.00187 0.0 4129.1 -17.19538 -17.19538 -17.17577 -17.52235 0.0000 0.0000 -0.0044 ******* 2806 0.00185 0.0 4010.4 -17.19542 -17.19542 -17.17637 -17.52348 0.0000 0.0000 -0.0042 ******* 2807 0.00183 0.0 3889.5 -17.19547 -17.19547 -17.17700 -17.52459 0.0000 0.0000 -0.0040 ******* 2808 0.00180 0.0 3767.0 -17.19553 -17.19553 -17.17764 -17.52569 0.0000 0.0000 -0.0038 ******* 2809 0.00177 0.0 3643.3 -17.19560 -17.19560 -17.17830 -17.52677 0.0000 0.0000 -0.0036 ******* 2810 0.00174 0.0 3519.1 -17.19568 -17.19568 -17.17897 -17.52783 0.0000 0.0000 -0.0035 ******* 2811 0.00171 0.0 3394.9 -17.19577 -17.19577 -17.17965 -17.52888 0.0000 0.0000 -0.0033 ******* 2812 0.00167 0.0 3271.1 -17.19587 -17.19587 -17.18033 -17.52990 0.0000 0.0000 -0.0032 ******* 2813 0.00164 0.0 3148.3 -17.19597 -17.19597 -17.18101 -17.53091 0.0000 0.0000 -0.0030 ******* 2814 0.00160 0.0 3026.7 -17.19608 -17.19608 -17.18170 -17.53189 0.0000 0.0000 -0.0029 ******* 2815 0.00156 0.0 2906.9 -17.19619 -17.19619 -17.18238 -17.53285 0.0000 0.0000 -0.0028 ******* 2816 0.00152 0.0 2789.0 -17.19631 -17.19631 -17.18306 -17.53379 0.0000 0.0000 -0.0026 ******* 2817 0.00148 0.0 2673.5 -17.19643 -17.19643 -17.18373 -17.53470 0.0000 0.0000 -0.0025 ******* 2818 0.00144 0.0 2560.5 -17.19656 -17.19656 -17.18440 -17.53559 0.0000 0.0000 -0.0024 ******* 2819 0.00140 0.0 2450.2 -17.19669 -17.19669 -17.18505 -17.53645 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2820 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19682 Hartree a.u. kinetic energy = 7.81425 Hartree a.u. electrostatic energy = -22.95134 Hartree a.u. esr = 0.11337 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.38378 Hartree a.u. n-l pseudopotential energy = 4.51471 Hartree a.u. exchange-correlation energy = -4.19067 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.28 -12.55 -8.21 -6.48 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.927751E+00 0.843086E+00 0.821510E+00 H 0.334171E+00 -0.189361E+01 -0.534242E+00 O -0.387066E+00 -0.410319E+00 0.368972E+00 ATOMIC_VELOCITIES H -0.657202E-03 0.107277E-02 -0.183851E-02 H -0.215137E-05 -0.115642E-02 0.240114E-02 O 0.415384E-04 0.526964E-05 -0.354450E-04 Forces acting on atoms (au): H 0.992038E-02 -0.359767E-01 0.248793E-01 H 0.312469E-02 0.411852E-01 -0.322702E-01 O -0.140105E-01 -0.263489E-02 0.599943E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1166.81 1.6660 2 9.24 0.0151 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2820 0.00136 0.0 2342.9 -17.19682 -17.19682 -17.18569 -17.53729 0.0000 0.0000 -0.0022 ******* writing restart file: .//cp_91.save restart file written in 0.856 sec. 2821 0.00131 0.0 2238.6 -17.19695 -17.19695 -17.18632 -17.53811 0.0000 0.0000 -0.0021 ******* 2822 0.00127 0.0 2137.5 -17.19709 -17.19709 -17.18694 -17.53889 0.0000 0.0000 -0.0020 ******* 2823 0.00123 0.0 2039.7 -17.19723 -17.19723 -17.18754 -17.53966 0.0000 0.0000 -0.0020 ******* 2824 0.00119 0.0 1945.1 -17.19736 -17.19736 -17.18812 -17.54039 0.0000 0.0000 -0.0019 ******* 2825 0.00115 0.0 1854.0 -17.19750 -17.19750 -17.18869 -17.54110 0.0000 0.0000 -0.0018 ******* 2826 0.00110 0.0 1766.2 -17.19764 -17.19764 -17.18925 -17.54179 0.0000 0.0000 -0.0018 ******* 2827 0.00106 0.0 1681.8 -17.19777 -17.19777 -17.18979 -17.54245 0.0000 0.0000 -0.0017 ******* 2828 0.00102 0.0 1600.7 -17.19791 -17.19791 -17.19031 -17.54309 0.0000 0.0000 -0.0017 ******* 2829 0.00099 0.0 1522.9 -17.19804 -17.19804 -17.19081 -17.54371 0.0000 0.0000 -0.0016 ******* 2830 0.00095 0.0 1448.3 -17.19817 -17.19817 -17.19129 -17.54430 0.0000 0.0000 -0.0016 ******* 2831 0.00091 0.0 1376.9 -17.19830 -17.19830 -17.19176 -17.54487 0.0000 0.0000 -0.0015 ******* 2832 0.00087 0.0 1308.7 -17.19843 -17.19843 -17.19221 -17.54541 0.0000 0.0000 -0.0015 ******* 2833 0.00084 0.0 1243.5 -17.19856 -17.19856 -17.19265 -17.54594 0.0000 0.0000 -0.0015 ******* 2834 0.00080 0.0 1181.3 -17.19868 -17.19868 -17.19307 -17.54644 0.0000 0.0000 -0.0015 ******* 2835 0.00077 0.0 1121.9 -17.19880 -17.19880 -17.19347 -17.54692 0.0000 0.0000 -0.0014 ******* 2836 0.00074 0.0 1065.4 -17.19891 -17.19891 -17.19385 -17.54738 0.0000 0.0000 -0.0014 ******* 2837 0.00071 0.0 1011.6 -17.19903 -17.19903 -17.19422 -17.54783 0.0000 0.0000 -0.0014 ******* 2838 0.00068 0.0 960.4 -17.19914 -17.19914 -17.19458 -17.54825 0.0000 0.0000 -0.0014 ******* 2839 0.00065 0.0 911.7 -17.19925 -17.19925 -17.19492 -17.54866 0.0000 0.0000 -0.0014 ******* 2840 0.00062 0.0 865.5 -17.19935 -17.19935 -17.19524 -17.54904 0.0000 0.0000 -0.0014 ******* 2841 0.00059 0.0 821.6 -17.19946 -17.19946 -17.19555 -17.54942 0.0000 0.0000 -0.0014 ******* 2842 0.00057 0.0 780.0 -17.19956 -17.19956 -17.19585 -17.54977 0.0000 0.0000 -0.0014 ******* 2843 0.00054 0.0 740.6 -17.19965 -17.19965 -17.19613 -17.55011 0.0000 0.0000 -0.0014 ******* 2844 0.00052 0.0 703.3 -17.19975 -17.19975 -17.19641 -17.55043 0.0000 0.0000 -0.0014 ******* 2845 0.00049 0.0 668.0 -17.19984 -17.19984 -17.19666 -17.55074 0.0000 0.0000 -0.0014 ******* 2846 0.00047 0.0 634.7 -17.19993 -17.19993 -17.19691 -17.55104 0.0000 0.0000 -0.0014 ******* 2847 0.00045 0.0 603.2 -17.20001 -17.20001 -17.19715 -17.55132 0.0000 0.0000 -0.0014 ******* 2848 0.00043 0.0 573.6 -17.20010 -17.20010 -17.19737 -17.55159 0.0000 0.0000 -0.0014 ******* 2849 0.00041 0.0 545.6 -17.20018 -17.20018 -17.19759 -17.55184 0.0000 0.0000 -0.0014 ******* * Physical Quantities at step: 2850 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20026 Hartree a.u. kinetic energy = 7.84327 Hartree a.u. electrostatic energy = -22.94711 Hartree a.u. esr = 0.12647 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42108 Hartree a.u. n-l pseudopotential energy = 4.52696 Hartree a.u. exchange-correlation energy = -4.20229 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.73 -8.28 -6.57 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.891343E+00 0.885645E+00 0.694255E+00 H 0.345878E+00 -0.193908E+01 -0.371533E+00 O -0.385510E+00 -0.410136E+00 0.366739E+00 ATOMIC_VELOCITIES H -0.107523E-03 0.616954E-04 -0.102773E-02 H 0.303303E-03 -0.101533E-03 0.122734E-02 O -0.123339E-04 0.250973E-05 -0.125753E-04 Forces acting on atoms (au): H 0.123294E-01 -0.972492E-02 0.161719E-01 H 0.654262E-02 0.804419E-02 -0.247219E-01 O -0.299717E-01 0.595893E-02 0.940520E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 259.20 1.9016 2 0.97 0.0151 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2850 0.00039 0.0 519.4 -17.20026 -17.20026 -17.19779 -17.55209 0.0000 0.0000 -0.0014 ******* writing restart file: .//cp_91.save restart file written in 0.803 sec. 2851 0.00037 0.0 494.7 -17.20033 -17.20033 -17.19798 -17.55232 0.0000 0.0000 -0.0015 ******* 2852 0.00035 0.0 471.5 -17.20041 -17.20041 -17.19817 -17.55254 0.0000 0.0000 -0.0015 ******* 2853 0.00034 0.0 449.8 -17.20048 -17.20048 -17.19834 -17.55276 0.0000 0.0000 -0.0015 ******* 2854 0.00032 0.0 429.5 -17.20055 -17.20055 -17.19851 -17.55296 0.0000 0.0000 -0.0015 ******* 2855 0.00031 0.0 410.6 -17.20062 -17.20062 -17.19867 -17.55315 0.0000 0.0000 -0.0015 ******* 2856 0.00029 0.0 392.9 -17.20069 -17.20069 -17.19882 -17.55333 0.0000 0.0000 -0.0016 ******* 2857 0.00028 0.0 376.4 -17.20075 -17.20075 -17.19896 -17.55351 0.0000 0.0000 -0.0016 ******* 2858 0.00027 0.0 361.1 -17.20082 -17.20082 -17.19910 -17.55368 0.0000 0.0000 -0.0016 ******* 2859 0.00025 0.0 347.0 -17.20088 -17.20088 -17.19923 -17.55383 0.0000 0.0000 -0.0016 ******* 2860 0.00024 0.0 333.8 -17.20094 -17.20094 -17.19935 -17.55399 0.0000 0.0000 -0.0017 ******* 2861 0.00023 0.0 321.7 -17.20100 -17.20100 -17.19947 -17.55413 0.0000 0.0000 -0.0017 ******* 2862 0.00022 0.0 310.5 -17.20106 -17.20106 -17.19958 -17.55427 0.0000 0.0000 -0.0017 ******* 2863 0.00021 0.0 300.2 -17.20111 -17.20111 -17.19969 -17.55440 0.0000 0.0000 -0.0018 ******* 2864 0.00020 0.0 290.7 -17.20117 -17.20117 -17.19979 -17.55452 0.0000 0.0000 -0.0018 ******* 2865 0.00019 0.0 282.0 -17.20123 -17.20123 -17.19989 -17.55464 0.0000 0.0000 -0.0018 ******* 2866 0.00018 0.0 274.1 -17.20128 -17.20128 -17.19998 -17.55476 0.0000 0.0000 -0.0019 ******* 2867 0.00017 0.0 266.8 -17.20133 -17.20133 -17.20006 -17.55487 0.0000 0.0000 -0.0019 ******* 2868 0.00017 0.0 260.2 -17.20138 -17.20138 -17.20015 -17.55497 0.0000 0.0000 -0.0019 ******* 2869 0.00016 0.0 254.2 -17.20143 -17.20143 -17.20023 -17.55507 0.0000 0.0000 -0.0020 ******* 2870 0.00015 0.0 248.7 -17.20148 -17.20148 -17.20030 -17.55517 0.0000 0.0000 -0.0020 ******* 2871 0.00015 0.0 243.8 -17.20153 -17.20153 -17.20037 -17.55526 0.0000 0.0000 -0.0020 ******* 2872 0.00014 0.0 239.3 -17.20158 -17.20158 -17.20044 -17.55535 0.0000 0.0000 -0.0021 ******* 2873 0.00014 0.0 235.2 -17.20163 -17.20163 -17.20051 -17.55544 0.0000 0.0000 -0.0021 ******* 2874 0.00013 0.0 231.5 -17.20167 -17.20167 -17.20057 -17.55552 0.0000 0.0000 -0.0021 ******* 2875 0.00013 0.0 228.2 -17.20172 -17.20172 -17.20063 -17.55560 0.0000 0.0000 -0.0022 ******* 2876 0.00012 0.0 225.2 -17.20176 -17.20176 -17.20069 -17.55567 0.0000 0.0000 -0.0022 ******* 2877 0.00012 0.0 222.5 -17.20181 -17.20181 -17.20075 -17.55575 0.0000 0.0000 -0.0022 ******* 2878 0.00012 0.0 220.0 -17.20185 -17.20185 -17.20080 -17.55582 0.0000 0.0000 -0.0023 ******* 2879 0.00011 0.0 217.7 -17.20189 -17.20189 -17.20085 -17.55589 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 2880 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20193 Hartree a.u. kinetic energy = 7.86204 Hartree a.u. electrostatic energy = -22.95040 Hartree a.u. esr = 0.12925 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.43219 Hartree a.u. n-l pseudopotential energy = 4.52730 Hartree a.u. exchange-correlation energy = -4.20868 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.58 -8.36 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.905709E+00 0.877975E+00 0.625508E+00 H 0.388683E+00 -0.194083E+01 -0.300102E+00 O -0.389111E+00 -0.409543E+00 0.366570E+00 ATOMIC_VELOCITIES H 0.364230E-03 -0.176240E-03 -0.558830E-03 H 0.606107E-03 0.158894E-04 0.457894E-03 O -0.611299E-04 0.101019E-04 0.635885E-05 Forces acting on atoms (au): H 0.336083E-02 -0.184248E-02 0.865442E-02 H 0.956911E-04 0.130397E-02 -0.117563E-01 O -0.101272E-01 0.147473E-02 0.290897E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 101.86 2.0310 2 11.91 0.0157 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2880 0.00011 0.0 215.6 -17.20193 -17.20193 -17.20091 -17.55596 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.809 sec. 2881 0.00011 0.0 213.7 -17.20197 -17.20197 -17.20095 -17.55602 0.0000 0.0000 -0.0024 ******* 2882 0.00010 0.0 211.9 -17.20201 -17.20201 -17.20100 -17.55609 0.0000 0.0000 -0.0024 ******* 2883 0.00010 0.0 210.2 -17.20205 -17.20205 -17.20105 -17.55615 0.0000 0.0000 -0.0024 ******* 2884 0.00010 0.0 208.6 -17.20208 -17.20208 -17.20109 -17.55621 0.0000 0.0000 -0.0025 ******* 2885 0.00010 0.0 207.1 -17.20212 -17.20212 -17.20113 -17.55627 0.0000 0.0000 -0.0025 ******* 2886 0.00010 0.0 205.6 -17.20215 -17.20215 -17.20118 -17.55633 0.0000 0.0000 -0.0025 ******* 2887 0.00009 0.0 204.2 -17.20219 -17.20219 -17.20122 -17.55639 0.0000 0.0000 -0.0026 ******* 2888 0.00009 0.0 202.8 -17.20222 -17.20222 -17.20126 -17.55644 0.0000 0.0000 -0.0026 ******* 2889 0.00009 0.0 201.4 -17.20225 -17.20225 -17.20130 -17.55650 0.0000 0.0000 -0.0026 ******* 2890 0.00009 0.0 200.0 -17.20228 -17.20228 -17.20133 -17.55655 0.0000 0.0000 -0.0027 ******* 2891 0.00009 0.0 198.5 -17.20231 -17.20231 -17.20137 -17.55661 0.0000 0.0000 -0.0027 ******* 2892 0.00009 0.0 197.1 -17.20234 -17.20234 -17.20141 -17.55666 0.0000 0.0000 -0.0028 ******* 2893 0.00009 0.0 195.6 -17.20237 -17.20237 -17.20144 -17.55671 0.0000 0.0000 -0.0028 ******* 2894 0.00008 0.0 194.1 -17.20240 -17.20240 -17.20148 -17.55676 0.0000 0.0000 -0.0028 ******* 2895 0.00008 0.0 192.5 -17.20243 -17.20243 -17.20151 -17.55681 0.0000 0.0000 -0.0029 ******* 2896 0.00008 0.0 191.0 -17.20245 -17.20245 -17.20154 -17.55686 0.0000 0.0000 -0.0029 ******* 2897 0.00008 0.0 189.3 -17.20248 -17.20248 -17.20158 -17.55691 0.0000 0.0000 -0.0029 ******* 2898 0.00008 0.0 187.6 -17.20250 -17.20250 -17.20161 -17.55696 0.0000 0.0000 -0.0030 ******* 2899 0.00008 0.0 185.9 -17.20252 -17.20252 -17.20164 -17.55701 0.0000 0.0000 -0.0030 ******* 2900 0.00008 0.0 184.1 -17.20255 -17.20255 -17.20167 -17.55706 0.0000 0.0000 -0.0030 ******* 2901 0.00008 0.0 182.3 -17.20257 -17.20257 -17.20170 -17.55711 0.0000 0.0000 -0.0031 ******* 2902 0.00008 0.0 180.4 -17.20259 -17.20259 -17.20173 -17.55715 0.0000 0.0000 -0.0031 ******* 2903 0.00008 0.0 178.4 -17.20261 -17.20261 -17.20176 -17.55720 0.0000 0.0000 -0.0032 ******* 2904 0.00008 0.0 176.4 -17.20263 -17.20263 -17.20179 -17.55725 0.0000 0.0000 -0.0032 ******* 2905 0.00007 0.0 174.4 -17.20265 -17.20265 -17.20182 -17.55729 0.0000 0.0000 -0.0032 ******* 2906 0.00007 0.0 172.3 -17.20267 -17.20267 -17.20185 -17.55734 0.0000 0.0000 -0.0033 ******* 2907 0.00007 0.0 170.2 -17.20268 -17.20268 -17.20187 -17.55738 0.0000 0.0000 -0.0033 ******* 2908 0.00007 0.0 168.1 -17.20270 -17.20270 -17.20190 -17.55742 0.0000 0.0000 -0.0033 ******* 2909 0.00007 0.0 165.9 -17.20272 -17.20272 -17.20193 -17.55747 0.0000 0.0000 -0.0034 ******* * Physical Quantities at step: 2910 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20273 Hartree a.u. kinetic energy = 7.85300 Hartree a.u. electrostatic energy = -22.94868 Hartree a.u. esr = 0.12360 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42052 Hartree a.u. n-l pseudopotential energy = 4.51764 Hartree a.u. exchange-correlation energy = -4.20416 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.35 -8.51 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.943570E+00 0.856489E+00 0.585973E+00 H 0.444589E+00 -0.193403E+01 -0.273698E+00 O -0.395019E+00 -0.408617E+00 0.367397E+00 ATOMIC_VELOCITIES H 0.415263E-03 -0.296511E-03 -0.345622E-03 H 0.583950E-03 0.154733E-03 0.188657E-03 O -0.629491E-04 0.893183E-05 0.988857E-05 Forces acting on atoms (au): H -0.515998E-02 -0.104625E-04 0.528489E-02 H -0.727965E-02 0.252959E-02 -0.365228E-02 O 0.543265E-02 -0.183614E-02 -0.109114E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 75.46 2.1158 2 12.71 0.0165 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2910 0.00007 0.0 163.6 -17.20273 -17.20273 -17.20195 -17.55751 0.0000 0.0000 -0.0034 ******* writing restart file: .//cp_91.save restart file written in 0.817 sec. 2911 0.00007 0.0 161.4 -17.20275 -17.20275 -17.20198 -17.55755 0.0000 0.0000 -0.0035 ******* 2912 0.00007 0.0 159.1 -17.20276 -17.20276 -17.20200 -17.55759 0.0000 0.0000 -0.0035 ******* 2913 0.00007 0.0 156.7 -17.20277 -17.20277 -17.20203 -17.55763 0.0000 0.0000 -0.0035 ******* 2914 0.00007 0.0 154.4 -17.20278 -17.20278 -17.20205 -17.55767 0.0000 0.0000 -0.0036 ******* 2915 0.00007 0.0 152.0 -17.20280 -17.20280 -17.20207 -17.55771 0.0000 0.0000 -0.0036 ******* 2916 0.00006 0.0 149.6 -17.20281 -17.20281 -17.20210 -17.55775 0.0000 0.0000 -0.0037 ******* 2917 0.00006 0.0 147.2 -17.20282 -17.20282 -17.20212 -17.55779 0.0000 0.0000 -0.0037 ******* 2918 0.00006 0.0 144.7 -17.20283 -17.20283 -17.20214 -17.55783 0.0000 0.0000 -0.0037 ******* 2919 0.00006 0.0 142.2 -17.20284 -17.20284 -17.20216 -17.55787 0.0000 0.0000 -0.0038 ******* 2920 0.00006 0.0 139.7 -17.20285 -17.20285 -17.20218 -17.55790 0.0000 0.0000 -0.0038 ******* 2921 0.00006 0.0 137.2 -17.20285 -17.20285 -17.20220 -17.55794 0.0000 0.0000 -0.0039 ******* 2922 0.00006 0.0 134.7 -17.20286 -17.20286 -17.20222 -17.55798 0.0000 0.0000 -0.0039 ******* 2923 0.00006 0.0 132.1 -17.20287 -17.20287 -17.20224 -17.55801 0.0000 0.0000 -0.0039 ******* 2924 0.00006 0.0 129.5 -17.20287 -17.20287 -17.20226 -17.55804 0.0000 0.0000 -0.0040 ******* 2925 0.00006 0.0 127.0 -17.20288 -17.20288 -17.20228 -17.55808 0.0000 0.0000 -0.0040 ******* 2926 0.00005 0.0 124.4 -17.20288 -17.20288 -17.20229 -17.55811 0.0000 0.0000 -0.0041 ******* 2927 0.00005 0.0 121.7 -17.20289 -17.20289 -17.20231 -17.55814 0.0000 0.0000 -0.0041 ******* 2928 0.00005 0.0 119.1 -17.20289 -17.20289 -17.20233 -17.55818 0.0000 0.0000 -0.0041 ******* 2929 0.00005 0.0 116.5 -17.20290 -17.20290 -17.20234 -17.55821 0.0000 0.0000 -0.0042 ******* 2930 0.00005 0.0 113.8 -17.20290 -17.20290 -17.20236 -17.55824 0.0000 0.0000 -0.0042 ******* 2931 0.00005 0.0 111.1 -17.20290 -17.20290 -17.20238 -17.55827 0.0000 0.0000 -0.0043 ******* 2932 0.00005 0.0 108.5 -17.20291 -17.20291 -17.20239 -17.55830 0.0000 0.0000 -0.0043 ******* 2933 0.00005 0.0 105.8 -17.20291 -17.20291 -17.20241 -17.55833 0.0000 0.0000 -0.0043 ******* 2934 0.00005 0.0 103.1 -17.20291 -17.20291 -17.20242 -17.55835 0.0000 0.0000 -0.0044 ******* 2935 0.00005 0.0 100.4 -17.20291 -17.20291 -17.20243 -17.55838 0.0000 0.0000 -0.0044 ******* 2936 0.00004 0.0 97.7 -17.20291 -17.20291 -17.20245 -17.55841 0.0000 0.0000 -0.0045 ******* 2937 0.00004 0.0 94.9 -17.20291 -17.20291 -17.20246 -17.55844 0.0000 0.0000 -0.0045 ******* 2938 0.00004 0.0 92.2 -17.20291 -17.20291 -17.20247 -17.55846 0.0000 0.0000 -0.0045 ******* 2939 0.00004 0.0 89.5 -17.20291 -17.20291 -17.20249 -17.55849 0.0000 0.0000 -0.0046 ******* * Physical Quantities at step: 2940 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20291 Hartree a.u. kinetic energy = 7.84855 Hartree a.u. electrostatic energy = -22.94382 Hartree a.u. esr = 0.12220 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41838 Hartree a.u. n-l pseudopotential energy = 4.51243 Hartree a.u. exchange-correlation energy = -4.20168 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.53 -12.20 -8.68 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.974535E+00 0.827975E+00 0.561040E+00 H 0.488429E+00 -0.191479E+01 -0.260744E+00 O -0.399731E+00 -0.408033E+00 0.368152E+00 ATOMIC_VELOCITIES H 0.265298E-03 -0.305498E-03 -0.211790E-03 H 0.381305E-03 0.236744E-03 0.106539E-03 O -0.407351E-04 0.433143E-05 0.663066E-05 Forces acting on atoms (au): H -0.595826E-02 0.453650E-02 0.451828E-02 H -0.815679E-02 -0.269518E-02 -0.231762E-02 O 0.511930E-02 -0.248384E-03 -0.692868E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 40.75 2.1573 2 5.29 0.0172 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2940 0.00004 0.0 86.8 -17.20291 -17.20291 -17.20250 -17.55851 0.0000 0.0000 -0.0046 ******* writing restart file: .//cp_91.save restart file written in 0.816 sec. 2941 0.00004 0.0 84.1 -17.20291 -17.20291 -17.20251 -17.55853 0.0000 0.0000 -0.0047 ******* 2942 0.00004 0.0 81.3 -17.20291 -17.20291 -17.20252 -17.55856 0.0000 0.0000 -0.0047 ******* 2943 0.00004 0.0 78.6 -17.20290 -17.20290 -17.20253 -17.55858 0.0000 0.0000 -0.0048 ******* 2944 0.00004 0.0 75.9 -17.20290 -17.20290 -17.20254 -17.55860 0.0000 0.0000 -0.0048 ******* 2945 0.00004 0.0 73.2 -17.20290 -17.20290 -17.20255 -17.55863 0.0000 0.0000 -0.0049 ******* 2946 0.00003 0.0 70.5 -17.20290 -17.20290 -17.20256 -17.55865 0.0000 0.0000 -0.0049 ******* 2947 0.00003 0.0 67.9 -17.20289 -17.20289 -17.20257 -17.55867 0.0000 0.0000 -0.0049 ******* 2948 0.00003 0.0 65.2 -17.20289 -17.20289 -17.20258 -17.55869 0.0000 0.0000 -0.0050 ******* 2949 0.00003 0.0 62.6 -17.20289 -17.20289 -17.20259 -17.55871 0.0000 0.0000 -0.0050 ******* 2950 0.00003 0.0 60.0 -17.20288 -17.20288 -17.20260 -17.55872 0.0000 0.0000 -0.0051 ******* 2951 0.00003 0.0 57.4 -17.20288 -17.20288 -17.20261 -17.55874 0.0000 0.0000 -0.0051 ******* 2952 0.00003 0.0 54.8 -17.20288 -17.20288 -17.20262 -17.55876 0.0000 0.0000 -0.0052 ******* 2953 0.00003 0.0 52.3 -17.20287 -17.20287 -17.20262 -17.55878 0.0000 0.0000 -0.0052 ******* 2954 0.00003 0.0 49.8 -17.20287 -17.20287 -17.20263 -17.55879 0.0000 0.0000 -0.0052 ******* 2955 0.00003 0.0 47.4 -17.20287 -17.20287 -17.20264 -17.55881 0.0000 0.0000 -0.0053 ******* 2956 0.00002 0.0 44.9 -17.20286 -17.20286 -17.20265 -17.55882 0.0000 0.0000 -0.0053 ******* 2957 0.00002 0.0 42.6 -17.20286 -17.20286 -17.20265 -17.55884 0.0000 0.0000 -0.0054 ******* 2958 0.00002 0.0 40.2 -17.20285 -17.20285 -17.20266 -17.55885 0.0000 0.0000 -0.0054 ******* 2959 0.00002 0.0 37.9 -17.20285 -17.20285 -17.20267 -17.55887 0.0000 0.0000 -0.0055 ******* 2960 0.00002 0.0 35.7 -17.20284 -17.20284 -17.20267 -17.55888 0.0000 0.0000 -0.0055 ******* 2961 0.00002 0.0 33.5 -17.20284 -17.20284 -17.20268 -17.55889 0.0000 0.0000 -0.0056 ******* 2962 0.00002 0.0 31.4 -17.20284 -17.20284 -17.20269 -17.55890 0.0000 0.0000 -0.0056 ******* 2963 0.00002 0.0 29.3 -17.20283 -17.20283 -17.20269 -17.55892 0.0000 0.0000 -0.0057 ******* 2964 0.00002 0.0 27.3 -17.20283 -17.20283 -17.20270 -17.55893 0.0000 0.0000 -0.0057 ******* 2965 0.00002 0.0 25.4 -17.20282 -17.20282 -17.20270 -17.55894 0.0000 0.0000 -0.0058 ******* 2966 0.00002 0.0 23.5 -17.20282 -17.20282 -17.20271 -17.55895 0.0000 0.0000 -0.0058 ******* 2967 0.00001 0.0 21.7 -17.20281 -17.20281 -17.20271 -17.55896 0.0000 0.0000 -0.0058 ******* 2968 0.00001 0.0 19.9 -17.20281 -17.20281 -17.20272 -17.55896 0.0000 0.0000 -0.0059 ******* 2969 0.00001 0.0 18.3 -17.20281 -17.20281 -17.20272 -17.55897 0.0000 0.0000 -0.0059 ******* * Physical Quantities at step: 2970 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20280 Hartree a.u. kinetic energy = 7.85178 Hartree a.u. electrostatic energy = -22.94221 Hartree a.u. esr = 0.12288 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42095 Hartree a.u. n-l pseudopotential energy = 4.51095 Hartree a.u. exchange-correlation energy = -4.20238 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.58 -12.11 -8.78 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.991856E+00 0.807102E+00 0.547857E+00 H 0.513239E+00 -0.189839E+01 -0.254723E+00 O -0.402385E+00 -0.407751E+00 0.368603E+00 ATOMIC_VELOCITIES H 0.123311E-03 -0.136476E-03 -0.805921E-04 H 0.170924E-03 0.101024E-03 0.256122E-04 O -0.185364E-04 0.223344E-05 0.346366E-05 Forces acting on atoms (au): H -0.440778E-02 0.602091E-02 0.361514E-02 H -0.647546E-02 -0.502569E-02 -0.189938E-02 O 0.619862E-02 -0.299084E-03 -0.956193E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 7.78 2.1735 2 1.11 0.0176 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 2970 0.00001 0.0 16.7 -17.20280 -17.20280 -17.20272 -17.55898 0.0000 0.0000 -0.0060 ******* writing restart file: .//cp_91.save restart file written in 0.858 sec. 2971 0.00001 0.0 15.1 -17.20280 -17.20280 -17.20273 -17.55899 0.0000 0.0000 -0.0060 ******* 2972 0.00001 0.0 13.7 -17.20280 -17.20280 -17.20273 -17.55899 0.0000 0.0000 -0.0061 ******* 2973 0.00001 0.0 12.3 -17.20279 -17.20279 -17.20274 -17.55900 0.0000 0.0000 -0.0061 ******* 2974 0.00001 0.0 11.0 -17.20279 -17.20279 -17.20274 -17.55901 0.0000 0.0000 -0.0062 ******* 2975 0.00001 0.0 9.7 -17.20279 -17.20279 -17.20274 -17.55901 0.0000 0.0000 -0.0062 ******* 2976 0.00001 0.0 8.6 -17.20279 -17.20279 -17.20275 -17.55902 0.0000 0.0000 -0.0063 ******* 2977 0.00001 0.0 7.5 -17.20278 -17.20278 -17.20275 -17.55902 0.0000 0.0000 -0.0063 ******* 2978 0.00001 0.0 6.5 -17.20278 -17.20278 -17.20275 -17.55903 0.0000 0.0000 -0.0064 ******* 2979 0.00001 0.0 5.5 -17.20278 -17.20278 -17.20275 -17.55903 0.0000 0.0000 -0.0064 ******* 2980 0.00001 0.0 4.7 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0065 ******* 2981 0.00001 0.0 3.9 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0065 ******* 2982 0.00000 0.0 3.2 -17.20278 -17.20278 -17.20276 -17.55904 0.0000 0.0000 -0.0066 ******* 2983 0.00000 0.0 2.6 -17.20277 -17.20277 -17.20276 -17.55905 0.0000 0.0000 -0.0066 ******* 2984 0.00000 0.0 2.1 -17.20277 -17.20277 -17.20276 -17.55905 0.0000 0.0000 -0.0067 ******* 2985 0.00000 0.0 1.6 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0067 ******* 2986 0.00000 0.0 1.2 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0067 ******* 2987 0.00000 0.0 0.9 -17.20277 -17.20277 -17.20277 -17.55905 0.0000 0.0000 -0.0068 ******* 2988 0.00000 0.0 0.7 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0068 ******* 2989 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0069 ******* 2990 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0069 ******* 2991 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0070 ******* 2992 0.00000 0.0 0.5 -17.20277 -17.20277 -17.20277 -17.55906 0.0000 0.0000 -0.0070 ******* 2993 0.00000 0.0 0.7 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0071 ******* 2994 0.00000 0.0 0.9 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0071 ******* 2995 0.00000 0.0 1.2 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0072 ******* 2996 0.00000 0.0 1.6 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0072 ******* 2997 0.00000 0.0 2.0 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0073 ******* 2998 0.00000 0.0 2.5 -17.20278 -17.20278 -17.20277 -17.55906 0.0000 0.0000 -0.0073 ******* 2999 0.00000 0.0 3.1 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0074 ******* * Physical Quantities at step: 3000 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20279 Hartree a.u. kinetic energy = 7.85052 Hartree a.u. electrostatic energy = -22.94295 Hartree a.u. esr = 0.12177 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41820 Hartree a.u. n-l pseudopotential energy = 4.50957 Hartree a.u. exchange-correlation energy = -4.20173 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.55 -12.08 -8.78 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.996340E+00 0.804669E+00 0.546356E+00 H 0.518550E+00 -0.189761E+01 -0.255589E+00 O -0.403003E+00 -0.407647E+00 0.368752E+00 ATOMIC_VELOCITIES H -0.303827E-04 0.765174E-04 0.445601E-04 H -0.592822E-04 -0.721281E-04 -0.380081E-04 O 0.564877E-05 -0.276517E-06 -0.412767E-06 Forces acting on atoms (au): H -0.306675E-02 0.275246E-02 0.173622E-02 H -0.417626E-02 -0.168911E-02 -0.361376E-03 O 0.867947E-02 -0.142258E-02 -0.175588E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.83 2.1783 2 0.10 0.0177 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3000 0.00000 0.0 3.8 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0074 ******* writing restart file: .//cp_91.save restart file written in 0.792 sec. 3001 0.00000 0.0 4.5 -17.20279 -17.20279 -17.20277 -17.55906 0.0000 0.0000 -0.0075 ******* 3002 0.00000 0.0 5.3 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0075 ******* 3003 0.00000 0.0 6.1 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0076 ******* 3004 0.00000 0.0 7.0 -17.20280 -17.20280 -17.20277 -17.55906 0.0000 0.0000 -0.0076 ******* 3005 0.00000 0.0 8.0 -17.20281 -17.20281 -17.20277 -17.55907 0.0000 0.0000 -0.0077 ******* 3006 0.00000 0.0 9.0 -17.20281 -17.20281 -17.20277 -17.55907 0.0000 0.0000 -0.0077 ******* 3007 0.00000 0.0 10.1 -17.20281 -17.20281 -17.20276 -17.55907 0.0000 0.0000 -0.0077 ******* 3008 0.00000 0.0 11.3 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0078 ******* 3009 0.00000 0.0 12.5 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0078 ******* 3010 0.00000 0.0 13.8 -17.20282 -17.20282 -17.20276 -17.55907 0.0000 0.0000 -0.0079 ******* 3011 0.00000 0.0 15.1 -17.20283 -17.20283 -17.20276 -17.55907 0.0000 0.0000 -0.0079 ******* 3012 0.00000 0.0 16.5 -17.20283 -17.20283 -17.20276 -17.55907 0.0000 0.0000 -0.0080 ******* 3013 0.00000 0.0 17.9 -17.20284 -17.20284 -17.20275 -17.55907 0.0000 0.0000 -0.0080 ******* 3014 0.00000 0.0 19.4 -17.20284 -17.20284 -17.20275 -17.55907 0.0000 0.0000 -0.0081 ******* 3015 0.00000 0.0 21.0 -17.20285 -17.20285 -17.20275 -17.55907 0.0000 0.0000 -0.0081 ******* 3016 0.00000 0.0 22.6 -17.20285 -17.20285 -17.20274 -17.55908 0.0000 0.0000 -0.0082 ******* 3017 0.00000 0.0 24.2 -17.20286 -17.20286 -17.20274 -17.55908 0.0000 0.0000 -0.0082 ******* 3018 0.00000 0.0 25.9 -17.20286 -17.20286 -17.20274 -17.55908 0.0000 0.0000 -0.0083 ******* 3019 0.00000 0.0 27.6 -17.20287 -17.20287 -17.20274 -17.55908 0.0000 0.0000 -0.0083 ******* 3020 0.00001 0.0 29.4 -17.20287 -17.20287 -17.20273 -17.55909 0.0000 0.0000 -0.0084 ******* 3021 0.00001 0.0 31.2 -17.20288 -17.20288 -17.20273 -17.55909 0.0000 0.0000 -0.0084 ******* 3022 0.00001 0.0 33.1 -17.20288 -17.20288 -17.20272 -17.55909 0.0000 0.0000 -0.0085 ******* 3023 0.00001 0.0 35.0 -17.20289 -17.20289 -17.20272 -17.55910 0.0000 0.0000 -0.0085 ******* 3024 0.00001 0.0 36.9 -17.20289 -17.20289 -17.20272 -17.55910 0.0000 0.0000 -0.0085 ******* 3025 0.00001 0.0 38.9 -17.20290 -17.20290 -17.20271 -17.55910 0.0000 0.0000 -0.0086 ******* 3026 0.00001 0.0 40.9 -17.20290 -17.20290 -17.20271 -17.55911 0.0000 0.0000 -0.0086 ******* 3027 0.00001 0.0 42.9 -17.20291 -17.20291 -17.20270 -17.55911 0.0000 0.0000 -0.0087 ******* 3028 0.00001 0.0 44.9 -17.20291 -17.20291 -17.20270 -17.55912 0.0000 0.0000 -0.0087 ******* 3029 0.00001 0.0 47.0 -17.20291 -17.20291 -17.20269 -17.55913 0.0000 0.0000 -0.0088 ******* * Physical Quantities at step: 3030 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20292 Hartree a.u. kinetic energy = 7.84713 Hartree a.u. electrostatic energy = -22.94361 Hartree a.u. esr = 0.12115 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41579 Hartree a.u. n-l pseudopotential energy = 4.51019 Hartree a.u. exchange-correlation energy = -4.20083 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.53 -12.15 -8.72 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.985488E+00 0.818752E+00 0.555224E+00 H 0.502047E+00 -0.190847E+01 -0.260421E+00 O -0.401279E+00 -0.407850E+00 0.368498E+00 ATOMIC_VELOCITIES H -0.209970E-03 0.223233E-03 0.148518E-03 H -0.303140E-03 -0.155808E-03 -0.661881E-04 O 0.323252E-04 -0.424766E-05 -0.518665E-05 Forces acting on atoms (au): H 0.215591E-03 -0.141933E-02 -0.569495E-03 H 0.645044E-03 0.147238E-02 0.548321E-03 O 0.380179E-02 -0.513000E-03 -0.785610E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 22.87 2.1663 2 3.35 0.0175 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3030 0.00001 0.0 49.1 -17.20292 -17.20292 -17.20269 -17.55913 0.0000 0.0000 -0.0088 ******* writing restart file: .//cp_91.save restart file written in 0.802 sec. 3031 0.00001 0.0 51.2 -17.20292 -17.20292 -17.20268 -17.55914 0.0000 0.0000 -0.0089 ******* 3032 0.00001 0.0 53.3 -17.20293 -17.20293 -17.20267 -17.55914 0.0000 0.0000 -0.0089 ******* 3033 0.00001 0.0 55.5 -17.20293 -17.20293 -17.20267 -17.55915 0.0000 0.0000 -0.0089 ******* 3034 0.00001 0.0 57.6 -17.20294 -17.20294 -17.20266 -17.55916 0.0000 0.0000 -0.0090 ******* 3035 0.00001 0.0 59.8 -17.20294 -17.20294 -17.20266 -17.55917 0.0000 0.0000 -0.0090 ******* 3036 0.00001 0.0 62.0 -17.20294 -17.20294 -17.20265 -17.55918 0.0000 0.0000 -0.0091 ******* 3037 0.00002 0.0 64.2 -17.20295 -17.20295 -17.20264 -17.55918 0.0000 0.0000 -0.0091 ******* 3038 0.00002 0.0 66.4 -17.20295 -17.20295 -17.20264 -17.55919 0.0000 0.0000 -0.0092 ******* 3039 0.00002 0.0 68.5 -17.20295 -17.20295 -17.20263 -17.55920 0.0000 0.0000 -0.0092 ******* 3040 0.00002 0.0 70.7 -17.20296 -17.20296 -17.20262 -17.55921 0.0000 0.0000 -0.0093 ******* 3041 0.00002 0.0 72.9 -17.20296 -17.20296 -17.20261 -17.55922 0.0000 0.0000 -0.0093 ******* 3042 0.00002 0.0 75.1 -17.20296 -17.20296 -17.20261 -17.55923 0.0000 0.0000 -0.0093 ******* 3043 0.00002 0.0 77.2 -17.20296 -17.20296 -17.20260 -17.55925 0.0000 0.0000 -0.0094 ******* 3044 0.00002 0.0 79.4 -17.20297 -17.20297 -17.20259 -17.55926 0.0000 0.0000 -0.0094 ******* 3045 0.00002 0.0 81.5 -17.20297 -17.20297 -17.20258 -17.55927 0.0000 0.0000 -0.0095 ******* 3046 0.00002 0.0 83.6 -17.20297 -17.20297 -17.20257 -17.55928 0.0000 0.0000 -0.0095 ******* 3047 0.00002 0.0 85.7 -17.20297 -17.20297 -17.20256 -17.55930 0.0000 0.0000 -0.0096 ******* 3048 0.00002 0.0 87.8 -17.20297 -17.20297 -17.20255 -17.55931 0.0000 0.0000 -0.0096 ******* 3049 0.00002 0.0 89.8 -17.20297 -17.20297 -17.20254 -17.55932 0.0000 0.0000 -0.0096 ******* 3050 0.00003 0.0 91.8 -17.20297 -17.20297 -17.20253 -17.55934 0.0000 0.0000 -0.0097 ******* 3051 0.00003 0.0 93.8 -17.20297 -17.20297 -17.20252 -17.55935 0.0000 0.0000 -0.0097 ******* 3052 0.00003 0.0 95.8 -17.20297 -17.20297 -17.20251 -17.55937 0.0000 0.0000 -0.0098 ******* 3053 0.00003 0.0 97.7 -17.20297 -17.20297 -17.20250 -17.55939 0.0000 0.0000 -0.0098 ******* 3054 0.00003 0.0 99.6 -17.20297 -17.20297 -17.20249 -17.55940 0.0000 0.0000 -0.0099 ******* 3055 0.00003 0.0 101.4 -17.20297 -17.20297 -17.20248 -17.55942 0.0000 0.0000 -0.0099 ******* 3056 0.00003 0.0 103.2 -17.20296 -17.20296 -17.20247 -17.55944 0.0000 0.0000 -0.0099 ******* 3057 0.00003 0.0 105.0 -17.20296 -17.20296 -17.20246 -17.55945 0.0000 0.0000 -0.0100 ******* 3058 0.00003 0.0 106.7 -17.20296 -17.20296 -17.20245 -17.55947 0.0000 0.0000 -0.0100 ******* 3059 0.00003 0.0 108.3 -17.20295 -17.20295 -17.20244 -17.55949 0.0000 0.0000 -0.0101 ******* * Physical Quantities at step: 3060 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20295 Hartree a.u. kinetic energy = 7.84797 Hartree a.u. electrostatic energy = -22.94497 Hartree a.u. esr = 0.12267 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41824 Hartree a.u. n-l pseudopotential energy = 4.51423 Hartree a.u. exchange-correlation energy = -4.20195 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -12.30 -8.60 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.960185E+00 0.842806E+00 0.572404E+00 H 0.466346E+00 -0.192442E+01 -0.267763E+00 O -0.397436E+00 -0.408361E+00 0.367878E+00 ATOMIC_VELOCITIES H -0.335767E-03 0.301136E-03 0.229570E-03 H -0.469789E-03 -0.196184E-03 -0.102138E-03 O 0.507489E-04 -0.661186E-05 -0.802808E-05 Forces acting on atoms (au): H 0.516238E-02 -0.467447E-02 -0.289625E-02 H 0.703994E-02 0.293631E-02 0.745185E-03 O -0.545522E-02 0.112035E-02 0.107714E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 50.84 2.1360 2 8.24 0.0169 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3060 0.00003 0.0 109.9 -17.20295 -17.20295 -17.20243 -17.55951 0.0000 0.0000 -0.0101 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 3061 0.00003 0.0 111.5 -17.20295 -17.20295 -17.20242 -17.55953 0.0000 0.0000 -0.0101 ******* 3062 0.00003 0.0 113.0 -17.20294 -17.20294 -17.20240 -17.55955 0.0000 0.0000 -0.0102 ******* 3063 0.00003 0.0 114.4 -17.20294 -17.20294 -17.20239 -17.55957 0.0000 0.0000 -0.0102 ******* 3064 0.00004 0.0 115.8 -17.20293 -17.20293 -17.20238 -17.55959 0.0000 0.0000 -0.0103 ******* 3065 0.00004 0.0 117.1 -17.20292 -17.20292 -17.20237 -17.55961 0.0000 0.0000 -0.0103 ******* 3066 0.00004 0.0 118.4 -17.20292 -17.20292 -17.20235 -17.55963 0.0000 0.0000 -0.0104 ******* 3067 0.00004 0.0 119.6 -17.20291 -17.20291 -17.20234 -17.55966 0.0000 0.0000 -0.0104 ******* 3068 0.00004 0.0 120.7 -17.20290 -17.20290 -17.20233 -17.55968 0.0000 0.0000 -0.0104 ******* 3069 0.00004 0.0 121.7 -17.20289 -17.20289 -17.20232 -17.55970 0.0000 0.0000 -0.0105 ******* 3070 0.00004 0.0 122.7 -17.20289 -17.20289 -17.20230 -17.55972 0.0000 0.0000 -0.0105 ******* 3071 0.00004 0.0 123.7 -17.20288 -17.20288 -17.20229 -17.55975 0.0000 0.0000 -0.0106 ******* 3072 0.00004 0.0 124.5 -17.20287 -17.20287 -17.20228 -17.55977 0.0000 0.0000 -0.0106 ******* 3073 0.00004 0.0 125.3 -17.20286 -17.20286 -17.20226 -17.55979 0.0000 0.0000 -0.0106 ******* 3074 0.00004 0.0 126.0 -17.20285 -17.20285 -17.20225 -17.55982 0.0000 0.0000 -0.0107 ******* 3075 0.00004 0.0 126.6 -17.20284 -17.20284 -17.20223 -17.55984 0.0000 0.0000 -0.0107 ******* 3076 0.00004 0.0 127.2 -17.20282 -17.20282 -17.20222 -17.55987 0.0000 0.0000 -0.0108 ******* 3077 0.00004 0.0 127.7 -17.20281 -17.20281 -17.20221 -17.55989 0.0000 0.0000 -0.0108 ******* 3078 0.00004 0.0 128.1 -17.20280 -17.20280 -17.20219 -17.55992 0.0000 0.0000 -0.0108 ******* 3079 0.00004 0.0 128.4 -17.20279 -17.20279 -17.20218 -17.55994 0.0000 0.0000 -0.0109 ******* 3080 0.00004 0.0 128.6 -17.20278 -17.20278 -17.20216 -17.55997 0.0000 0.0000 -0.0109 ******* 3081 0.00004 0.0 128.8 -17.20276 -17.20276 -17.20215 -17.55999 0.0000 0.0000 -0.0110 ******* 3082 0.00004 0.0 128.9 -17.20275 -17.20275 -17.20214 -17.56002 0.0000 0.0000 -0.0110 ******* 3083 0.00004 0.0 128.9 -17.20273 -17.20273 -17.20212 -17.56004 0.0000 0.0000 -0.0110 ******* 3084 0.00004 0.0 128.8 -17.20272 -17.20272 -17.20211 -17.56007 0.0000 0.0000 -0.0111 ******* 3085 0.00004 0.0 128.7 -17.20270 -17.20270 -17.20209 -17.56010 0.0000 0.0000 -0.0111 ******* 3086 0.00004 0.0 128.4 -17.20269 -17.20269 -17.20208 -17.56012 0.0000 0.0000 -0.0112 ******* 3087 0.00004 0.0 128.1 -17.20267 -17.20267 -17.20206 -17.56015 0.0000 0.0000 -0.0112 ******* 3088 0.00004 0.0 127.7 -17.20266 -17.20266 -17.20205 -17.56018 0.0000 0.0000 -0.0112 ******* 3089 0.00004 0.0 127.2 -17.20264 -17.20264 -17.20204 -17.56020 0.0000 0.0000 -0.0113 ******* * Physical Quantities at step: 3090 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20262 Hartree a.u. kinetic energy = 7.85025 Hartree a.u. electrostatic energy = -22.94784 Hartree a.u. esr = 0.12431 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42071 Hartree a.u. n-l pseudopotential energy = 4.51935 Hartree a.u. exchange-correlation energy = -4.20367 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.47 -8.45 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.928703E+00 0.870732E+00 0.595840E+00 H 0.421703E+00 -0.194284E+01 -0.279928E+00 O -0.392640E+00 -0.408960E+00 0.367168E+00 ATOMIC_VELOCITIES H -0.342094E-03 0.302091E-03 0.286756E-03 H -0.498007E-03 -0.200356E-03 -0.174035E-03 O 0.529252E-04 -0.640916E-05 -0.710126E-05 Forces acting on atoms (au): H 0.879064E-02 -0.752980E-02 -0.516195E-02 H 0.117373E-01 0.501110E-02 0.174082E-02 O -0.120476E-01 0.140019E-02 0.204791E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 58.89 2.0964 2 8.88 0.0162 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3090 0.00004 0.0 126.7 -17.20262 -17.20262 -17.20202 -17.56023 0.0000 0.0000 -0.0113 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 3091 0.00004 0.0 126.0 -17.20261 -17.20261 -17.20201 -17.56026 0.0000 0.0000 -0.0114 ******* 3092 0.00004 0.0 125.3 -17.20259 -17.20259 -17.20199 -17.56028 0.0000 0.0000 -0.0114 ******* 3093 0.00004 0.0 124.5 -17.20257 -17.20257 -17.20198 -17.56031 0.0000 0.0000 -0.0114 ******* 3094 0.00004 0.0 123.6 -17.20255 -17.20255 -17.20197 -17.56034 0.0000 0.0000 -0.0115 ******* 3095 0.00004 0.0 122.7 -17.20253 -17.20253 -17.20195 -17.56036 0.0000 0.0000 -0.0115 ******* 3096 0.00004 0.0 121.7 -17.20252 -17.20252 -17.20194 -17.56039 0.0000 0.0000 -0.0116 ******* 3097 0.00004 0.0 120.6 -17.20250 -17.20250 -17.20192 -17.56042 0.0000 0.0000 -0.0116 ******* 3098 0.00004 0.0 119.4 -17.20248 -17.20248 -17.20191 -17.56044 0.0000 0.0000 -0.0116 ******* 3099 0.00004 0.0 118.2 -17.20246 -17.20246 -17.20190 -17.56047 0.0000 0.0000 -0.0117 ******* 3100 0.00004 0.0 116.8 -17.20244 -17.20244 -17.20188 -17.56049 0.0000 0.0000 -0.0117 ******* 3101 0.00004 0.0 115.5 -17.20242 -17.20242 -17.20187 -17.56052 0.0000 0.0000 -0.0118 ******* 3102 0.00004 0.0 114.0 -17.20240 -17.20240 -17.20186 -17.56055 0.0000 0.0000 -0.0118 ******* 3103 0.00004 0.0 112.5 -17.20238 -17.20238 -17.20184 -17.56057 0.0000 0.0000 -0.0119 ******* 3104 0.00004 0.0 111.0 -17.20236 -17.20236 -17.20183 -17.56060 0.0000 0.0000 -0.0119 ******* 3105 0.00004 0.0 109.4 -17.20234 -17.20234 -17.20182 -17.56062 0.0000 0.0000 -0.0119 ******* 3106 0.00004 0.0 107.7 -17.20232 -17.20232 -17.20181 -17.56065 0.0000 0.0000 -0.0120 ******* 3107 0.00004 0.0 106.0 -17.20230 -17.20230 -17.20180 -17.56067 0.0000 0.0000 -0.0120 ******* 3108 0.00004 0.0 104.2 -17.20228 -17.20228 -17.20178 -17.56070 0.0000 0.0000 -0.0121 ******* 3109 0.00004 0.0 102.4 -17.20226 -17.20226 -17.20177 -17.56072 0.0000 0.0000 -0.0121 ******* 3110 0.00004 0.0 100.6 -17.20224 -17.20224 -17.20176 -17.56075 0.0000 0.0000 -0.0121 ******* 3111 0.00004 0.0 98.7 -17.20222 -17.20222 -17.20175 -17.56077 0.0000 0.0000 -0.0122 ******* 3112 0.00004 0.0 96.8 -17.20220 -17.20220 -17.20174 -17.56079 0.0000 0.0000 -0.0122 ******* 3113 0.00004 0.0 94.9 -17.20218 -17.20218 -17.20173 -17.56082 0.0000 0.0000 -0.0123 ******* 3114 0.00004 0.0 92.9 -17.20216 -17.20216 -17.20172 -17.56084 0.0000 0.0000 -0.0123 ******* 3115 0.00004 0.0 91.0 -17.20214 -17.20214 -17.20171 -17.56087 0.0000 0.0000 -0.0124 ******* 3116 0.00004 0.0 89.0 -17.20212 -17.20212 -17.20170 -17.56089 0.0000 0.0000 -0.0124 ******* 3117 0.00004 0.0 87.1 -17.20210 -17.20210 -17.20169 -17.56091 0.0000 0.0000 -0.0124 ******* 3118 0.00004 0.0 85.1 -17.20208 -17.20208 -17.20168 -17.56093 0.0000 0.0000 -0.0125 ******* 3119 0.00003 0.0 83.2 -17.20207 -17.20207 -17.20167 -17.56095 0.0000 0.0000 -0.0125 ******* * Physical Quantities at step: 3120 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20205 Hartree a.u. kinetic energy = 7.85015 Hartree a.u. electrostatic energy = -22.95044 Hartree a.u. esr = 0.12495 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42071 Hartree a.u. n-l pseudopotential energy = 4.52327 Hartree a.u. exchange-correlation energy = -4.20431 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.43 -12.59 -8.31 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.902557E+00 0.892803E+00 0.623143E+00 H 0.381116E+00 -0.195647E+01 -0.300102E+00 O -0.388436E+00 -0.409492E+00 0.366719E+00 ATOMIC_VELOCITIES H -0.215203E-03 0.157162E-03 0.315279E-03 H -0.377005E-03 -0.728211E-04 -0.282009E-03 O 0.373083E-04 -0.531338E-05 -0.209595E-05 Forces acting on atoms (au): H 0.948934E-02 -0.866280E-02 -0.700981E-02 H 0.133150E-01 0.611632E-02 0.367452E-02 O -0.159534E-01 0.166765E-02 0.250251E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 38.43 2.0488 2 4.37 0.0156 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3120 0.00003 0.0 81.2 -17.20205 -17.20205 -17.20166 -17.56097 0.0000 0.0000 -0.0126 ******* writing restart file: .//cp_91.save restart file written in 0.796 sec. 3121 0.00003 0.0 79.3 -17.20203 -17.20203 -17.20165 -17.56099 0.0000 0.0000 -0.0126 ******* 3122 0.00003 0.0 77.5 -17.20201 -17.20201 -17.20164 -17.56101 0.0000 0.0000 -0.0127 ******* 3123 0.00003 0.0 75.7 -17.20200 -17.20200 -17.20164 -17.56103 0.0000 0.0000 -0.0127 ******* 3124 0.00003 0.0 73.9 -17.20198 -17.20198 -17.20163 -17.56105 0.0000 0.0000 -0.0127 ******* 3125 0.00003 0.0 72.2 -17.20196 -17.20196 -17.20162 -17.56107 0.0000 0.0000 -0.0128 ******* 3126 0.00003 0.0 70.6 -17.20195 -17.20195 -17.20161 -17.56109 0.0000 0.0000 -0.0128 ******* 3127 0.00003 0.0 69.0 -17.20193 -17.20193 -17.20160 -17.56111 0.0000 0.0000 -0.0129 ******* 3128 0.00003 0.0 67.6 -17.20192 -17.20192 -17.20160 -17.56113 0.0000 0.0000 -0.0129 ******* 3129 0.00003 0.0 66.2 -17.20190 -17.20190 -17.20159 -17.56114 0.0000 0.0000 -0.0130 ******* 3130 0.00003 0.0 65.0 -17.20189 -17.20189 -17.20158 -17.56116 0.0000 0.0000 -0.0130 ******* 3131 0.00003 0.0 63.9 -17.20188 -17.20188 -17.20157 -17.56118 0.0000 0.0000 -0.0131 ******* 3132 0.00003 0.0 63.0 -17.20186 -17.20186 -17.20157 -17.56120 0.0000 0.0000 -0.0131 ******* 3133 0.00003 0.0 62.2 -17.20185 -17.20185 -17.20156 -17.56121 0.0000 0.0000 -0.0131 ******* 3134 0.00003 0.0 61.5 -17.20184 -17.20184 -17.20155 -17.56123 0.0000 0.0000 -0.0132 ******* 3135 0.00003 0.0 61.1 -17.20183 -17.20183 -17.20154 -17.56124 0.0000 0.0000 -0.0132 ******* 3136 0.00003 0.0 60.8 -17.20182 -17.20182 -17.20153 -17.56126 0.0000 0.0000 -0.0133 ******* 3137 0.00002 0.0 60.8 -17.20181 -17.20181 -17.20153 -17.56127 0.0000 0.0000 -0.0133 ******* 3138 0.00002 0.0 61.0 -17.20181 -17.20181 -17.20152 -17.56129 0.0000 0.0000 -0.0134 ******* 3139 0.00002 0.0 61.5 -17.20180 -17.20180 -17.20151 -17.56130 0.0000 0.0000 -0.0134 ******* 3140 0.00002 0.0 62.2 -17.20179 -17.20179 -17.20150 -17.56132 0.0000 0.0000 -0.0134 ******* 3141 0.00002 0.0 63.2 -17.20179 -17.20179 -17.20149 -17.56133 0.0000 0.0000 -0.0135 ******* 3142 0.00002 0.0 64.6 -17.20178 -17.20178 -17.20148 -17.56134 0.0000 0.0000 -0.0135 ******* 3143 0.00002 0.0 66.2 -17.20178 -17.20178 -17.20147 -17.56136 0.0000 0.0000 -0.0136 ******* 3144 0.00002 0.0 68.2 -17.20178 -17.20178 -17.20145 -17.56137 0.0000 0.0000 -0.0136 ******* 3145 0.00002 0.0 70.6 -17.20178 -17.20178 -17.20144 -17.56139 0.0000 0.0000 -0.0137 ******* 3146 0.00002 0.0 73.4 -17.20177 -17.20177 -17.20143 -17.56140 0.0000 0.0000 -0.0137 ******* 3147 0.00002 0.0 76.7 -17.20177 -17.20177 -17.20141 -17.56141 0.0000 0.0000 -0.0138 ******* 3148 0.00002 0.0 80.4 -17.20178 -17.20178 -17.20139 -17.56143 0.0000 0.0000 -0.0138 ******* 3149 0.00002 0.0 84.5 -17.20178 -17.20178 -17.20138 -17.56144 0.0000 0.0000 -0.0138 ******* * Physical Quantities at step: 3150 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20178 Hartree a.u. kinetic energy = 7.85108 Hartree a.u. electrostatic energy = -22.95094 Hartree a.u. esr = 0.12597 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42266 Hartree a.u. n-l pseudopotential energy = 4.52569 Hartree a.u. exchange-correlation energy = -4.20496 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.44 -12.65 -8.27 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.895444E+00 0.892490E+00 0.652101E+00 H 0.359937E+00 -0.195030E+01 -0.333500E+00 O -0.386654E+00 -0.409860E+00 0.366999E+00 ATOMIC_VELOCITIES H 0.985965E-04 -0.205443E-03 0.329153E-03 H -0.495334E-04 0.241714E-03 -0.488308E-03 O -0.309091E-05 -0.228501E-05 0.100265E-04 Forces acting on atoms (au): H 0.672493E-02 -0.481003E-02 -0.788990E-02 H 0.109041E-01 0.225696E-02 0.624301E-02 O -0.174678E-01 0.270286E-02 0.265760E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 44.44 1.9792 2 0.35 0.0153 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3150 0.00002 0.0 89.2 -17.20178 -17.20178 -17.20136 -17.56146 0.0000 0.0000 -0.0139 ******* writing restart file: .//cp_91.save restart file written in 0.785 sec. 3151 0.00003 0.0 94.5 -17.20178 -17.20178 -17.20133 -17.56147 0.0000 0.0000 -0.0139 ******* 3152 0.00003 0.0 100.3 -17.20179 -17.20179 -17.20131 -17.56149 0.0000 0.0000 -0.0140 ******* 3153 0.00003 0.0 106.7 -17.20179 -17.20179 -17.20129 -17.56150 0.0000 0.0000 -0.0140 ******* 3154 0.00003 0.0 113.8 -17.20180 -17.20180 -17.20126 -17.56152 0.0000 0.0000 -0.0141 ******* 3155 0.00003 0.0 121.6 -17.20180 -17.20180 -17.20123 -17.56153 0.0000 0.0000 -0.0141 ******* 3156 0.00003 0.0 130.1 -17.20181 -17.20181 -17.20119 -17.56155 0.0000 0.0000 -0.0141 ******* 3157 0.00003 0.0 139.4 -17.20182 -17.20182 -17.20116 -17.56157 0.0000 0.0000 -0.0142 ******* 3158 0.00003 0.0 149.5 -17.20183 -17.20183 -17.20112 -17.56159 0.0000 0.0000 -0.0142 ******* 3159 0.00003 0.0 160.4 -17.20184 -17.20184 -17.20108 -17.56160 0.0000 0.0000 -0.0143 ******* 3160 0.00004 0.0 172.3 -17.20185 -17.20185 -17.20104 -17.56163 0.0000 0.0000 -0.0143 ******* 3161 0.00004 0.0 185.0 -17.20187 -17.20187 -17.20099 -17.56165 0.0000 0.0000 -0.0143 ******* 3162 0.00004 0.0 198.8 -17.20188 -17.20188 -17.20093 -17.56167 0.0000 0.0000 -0.0144 ******* 3163 0.00004 0.0 213.7 -17.20189 -17.20189 -17.20088 -17.56170 0.0000 0.0000 -0.0144 ******* 3164 0.00005 0.0 229.6 -17.20191 -17.20191 -17.20081 -17.56172 0.0000 0.0000 -0.0144 ******* 3165 0.00005 0.0 246.7 -17.20192 -17.20192 -17.20075 -17.56175 0.0000 0.0000 -0.0145 ******* 3166 0.00005 0.0 265.1 -17.20193 -17.20193 -17.20068 -17.56178 0.0000 0.0000 -0.0145 ******* 3167 0.00006 0.0 284.7 -17.20195 -17.20195 -17.20060 -17.56181 0.0000 0.0000 -0.0145 ******* 3168 0.00006 0.0 305.6 -17.20196 -17.20196 -17.20051 -17.56185 0.0000 0.0000 -0.0146 ******* 3169 0.00007 0.0 328.0 -17.20198 -17.20198 -17.20042 -17.56188 0.0000 0.0000 -0.0146 ******* 3170 0.00007 0.0 351.8 -17.20200 -17.20200 -17.20032 -17.56192 0.0000 0.0000 -0.0146 ******* 3171 0.00008 0.0 377.2 -17.20201 -17.20201 -17.20022 -17.56196 0.0000 0.0000 -0.0146 ******* 3172 0.00008 0.0 404.1 -17.20203 -17.20203 -17.20011 -17.56201 0.0000 0.0000 -0.0147 ******* 3173 0.00009 0.0 432.7 -17.20204 -17.20204 -17.19999 -17.56206 0.0000 0.0000 -0.0147 ******* 3174 0.00009 0.0 463.1 -17.20206 -17.20206 -17.19986 -17.56211 0.0000 0.0000 -0.0147 ******* 3175 0.00010 0.0 495.3 -17.20207 -17.20207 -17.19972 -17.56216 0.0000 0.0000 -0.0147 ******* 3176 0.00011 0.0 529.4 -17.20208 -17.20208 -17.19957 -17.56222 0.0000 0.0000 -0.0148 ******* 3177 0.00011 0.0 565.4 -17.20209 -17.20209 -17.19941 -17.56229 0.0000 0.0000 -0.0148 ******* 3178 0.00012 0.0 603.5 -17.20210 -17.20210 -17.19924 -17.56235 0.0000 0.0000 -0.0148 ******* 3179 0.00013 0.0 643.6 -17.20211 -17.20211 -17.19906 -17.56243 0.0000 0.0000 -0.0148 ******* * Physical Quantities at step: 3180 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20212 Hartree a.u. kinetic energy = 7.85439 Hartree a.u. electrostatic energy = -22.94972 Hartree a.u. esr = 0.12607 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42472 Hartree a.u. n-l pseudopotential energy = 4.52345 Hartree a.u. exchange-correlation energy = -4.20552 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.51 -8.39 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.930282E+00 0.846795E+00 0.683725E+00 H 0.382154E+00 -0.190606E+01 -0.396278E+00 O -0.390248E+00 -0.409769E+00 0.368961E+00 ATOMIC_VELOCITIES H 0.741562E-03 -0.874501E-03 0.389548E-03 H 0.605151E-03 0.796252E-03 -0.971606E-03 O -0.848411E-04 0.492959E-05 0.366688E-04 Forces acting on atoms (au): H -0.364830E-02 0.587300E-02 -0.794913E-02 H -0.423481E-04 -0.639089E-02 0.125258E-01 O -0.687938E-02 0.132553E-02 -0.587076E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 329.83 1.8690 2 26.30 0.0155 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3180 0.00014 0.0 686.0 -17.20212 -17.20212 -17.19886 -17.56250 0.0000 0.0000 -0.0148 ******* writing restart file: .//cp_91.save restart file written in 0.777 sec. 3181 0.00015 0.0 730.5 -17.20213 -17.20213 -17.19866 -17.56259 0.0000 0.0000 -0.0148 ******* 3182 0.00016 0.0 777.4 -17.20213 -17.20213 -17.19844 -17.56268 0.0000 0.0000 -0.0148 ******* 3183 0.00017 0.0 826.7 -17.20213 -17.20213 -17.19821 -17.56277 0.0000 0.0000 -0.0148 ******* 3184 0.00018 0.0 878.3 -17.20213 -17.20213 -17.19796 -17.56288 0.0000 0.0000 -0.0148 ******* 3185 0.00019 0.0 932.5 -17.20213 -17.20213 -17.19770 -17.56298 0.0000 0.0000 -0.0148 ******* 3186 0.00021 0.0 989.2 -17.20213 -17.20213 -17.19743 -17.56310 0.0000 0.0000 -0.0148 ******* 3187 0.00022 0.0 1048.5 -17.20212 -17.20212 -17.19714 -17.56323 0.0000 0.0000 -0.0148 ******* 3188 0.00024 0.0 1110.4 -17.20210 -17.20210 -17.19683 -17.56336 0.0000 0.0000 -0.0148 ******* 3189 0.00025 0.0 1175.0 -17.20209 -17.20209 -17.19650 -17.56350 0.0000 0.0000 -0.0147 ******* 3190 0.00027 0.0 1242.3 -17.20206 -17.20206 -17.19616 -17.56365 0.0000 0.0000 -0.0147 ******* 3191 0.00028 0.0 1312.2 -17.20204 -17.20204 -17.19581 -17.56381 0.0000 0.0000 -0.0147 ******* 3192 0.00030 0.0 1384.8 -17.20201 -17.20201 -17.19543 -17.56398 0.0000 0.0000 -0.0146 ******* 3193 0.00032 0.0 1460.1 -17.20197 -17.20197 -17.19504 -17.56416 0.0000 0.0000 -0.0146 ******* 3194 0.00034 0.0 1538.1 -17.20193 -17.20193 -17.19462 -17.56435 0.0000 0.0000 -0.0146 ******* 3195 0.00036 0.0 1618.6 -17.20188 -17.20188 -17.19419 -17.56456 0.0000 0.0000 -0.0145 ******* 3196 0.00038 0.0 1701.7 -17.20183 -17.20183 -17.19375 -17.56477 0.0000 0.0000 -0.0145 ******* 3197 0.00040 0.0 1787.2 -17.20177 -17.20177 -17.19328 -17.56500 0.0000 0.0000 -0.0144 ******* 3198 0.00043 0.0 1875.0 -17.20170 -17.20170 -17.19279 -17.56524 0.0000 0.0000 -0.0144 ******* 3199 0.00045 0.0 1965.1 -17.20162 -17.20162 -17.19229 -17.56550 0.0000 0.0000 -0.0143 ******* 3200 0.00048 0.0 2057.3 -17.20154 -17.20154 -17.19177 -17.56577 0.0000 0.0000 -0.0142 ******* 3201 0.00050 0.0 2151.4 -17.20145 -17.20145 -17.19123 -17.56606 0.0000 0.0000 -0.0141 ******* 3202 0.00053 0.0 2247.2 -17.20135 -17.20135 -17.19068 -17.56636 0.0000 0.0000 -0.0141 ******* 3203 0.00056 0.0 2344.5 -17.20124 -17.20124 -17.19011 -17.56668 0.0000 0.0000 -0.0140 ******* 3204 0.00059 0.0 2443.0 -17.20113 -17.20113 -17.18952 -17.56701 0.0000 0.0000 -0.0139 ******* 3205 0.00062 0.0 2542.6 -17.20100 -17.20100 -17.18892 -17.56736 0.0000 0.0000 -0.0138 ******* 3206 0.00065 0.0 2642.7 -17.20086 -17.20086 -17.18831 -17.56773 0.0000 0.0000 -0.0137 ******* 3207 0.00068 0.0 2743.3 -17.20072 -17.20072 -17.18769 -17.56812 0.0000 0.0000 -0.0135 ******* 3208 0.00071 0.0 2843.8 -17.20056 -17.20056 -17.18705 -17.56853 0.0000 0.0000 -0.0134 ******* 3209 0.00075 0.0 2944.0 -17.20040 -17.20040 -17.18641 -17.56896 0.0000 0.0000 -0.0133 ******* * Physical Quantities at step: 3210 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20022 Hartree a.u. kinetic energy = 7.84897 Hartree a.u. electrostatic energy = -22.94677 Hartree a.u. esr = 0.11903 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41033 Hartree a.u. n-l pseudopotential energy = 4.50859 Hartree a.u. exchange-correlation energy = -4.20067 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -11.96 -8.76 -6.50 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.103654E+01 0.722175E+00 0.726974E+00 H 0.474898E+00 -0.179310E+01 -0.520237E+00 O -0.402785E+00 -0.409034E+00 0.374046E+00 ATOMIC_VELOCITIES H 0.158252E-02 -0.193712E-02 0.607038E-03 H 0.140504E-02 0.178824E-02 -0.181193E-02 O -0.188212E-03 0.937933E-05 0.759065E-04 Forces acting on atoms (au): H -0.278046E-01 0.247995E-01 -0.760388E-02 H -0.252837E-01 -0.198577E-01 0.273792E-01 O 0.316827E-01 -0.414237E-02 -0.122246E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1458.34 1.7097 2 126.71 0.0170 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3210 0.00078 0.0 3043.4 -17.20022 -17.20022 -17.18576 -17.56940 0.0000 0.0000 -0.0132 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 3211 0.00081 0.0 3141.6 -17.20003 -17.20003 -17.18511 -17.56987 0.0000 0.0000 -0.0130 ******* 3212 0.00085 0.0 3238.1 -17.19984 -17.19984 -17.18446 -17.57036 0.0000 0.0000 -0.0129 ******* 3213 0.00089 0.0 3332.6 -17.19963 -17.19963 -17.18380 -17.57087 0.0000 0.0000 -0.0127 ******* 3214 0.00092 0.0 3424.4 -17.19941 -17.19941 -17.18315 -17.57140 0.0000 0.0000 -0.0126 ******* 3215 0.00096 0.0 3513.3 -17.19919 -17.19919 -17.18250 -17.57195 0.0000 0.0000 -0.0124 ******* 3216 0.00099 0.0 3598.6 -17.19895 -17.19895 -17.18186 -17.57252 0.0000 0.0000 -0.0123 ******* 3217 0.00103 0.0 3680.0 -17.19871 -17.19871 -17.18123 -17.57312 0.0000 0.0000 -0.0121 ******* 3218 0.00107 0.0 3756.9 -17.19846 -17.19846 -17.18061 -17.57374 0.0000 0.0000 -0.0119 ******* 3219 0.00110 0.0 3828.8 -17.19819 -17.19819 -17.18001 -17.57438 0.0000 0.0000 -0.0117 ******* 3220 0.00114 0.0 3895.4 -17.19793 -17.19793 -17.17942 -17.57504 0.0000 0.0000 -0.0115 ******* 3221 0.00117 0.0 3956.3 -17.19765 -17.19765 -17.17886 -17.57572 0.0000 0.0000 -0.0114 ******* 3222 0.00121 0.0 4010.9 -17.19737 -17.19737 -17.17832 -17.57642 0.0000 0.0000 -0.0112 ******* 3223 0.00124 0.0 4059.1 -17.19708 -17.19708 -17.17780 -17.57715 0.0000 0.0000 -0.0110 ******* 3224 0.00127 0.0 4100.4 -17.19679 -17.19679 -17.17732 -17.57789 0.0000 0.0000 -0.0108 ******* 3225 0.00131 0.0 4134.5 -17.19650 -17.19650 -17.17686 -17.57866 0.0000 0.0000 -0.0106 ******* 3226 0.00134 0.0 4161.4 -17.19620 -17.19620 -17.17644 -17.57945 0.0000 0.0000 -0.0104 ******* 3227 0.00137 0.0 4180.7 -17.19590 -17.19590 -17.17605 -17.58025 0.0000 0.0000 -0.0102 ******* 3228 0.00139 0.0 4192.4 -17.19560 -17.19560 -17.17569 -17.58107 0.0000 0.0000 -0.0100 ******* 3229 0.00142 0.0 4196.4 -17.19531 -17.19531 -17.17537 -17.58190 0.0000 0.0000 -0.0098 ******* 3230 0.00144 0.0 4192.7 -17.19501 -17.19501 -17.17509 -17.58275 0.0000 0.0000 -0.0096 ******* 3231 0.00146 0.0 4181.4 -17.19471 -17.19471 -17.17485 -17.58362 0.0000 0.0000 -0.0094 ******* 3232 0.00148 0.0 4162.6 -17.19442 -17.19442 -17.17465 -17.58450 0.0000 0.0000 -0.0092 ******* 3233 0.00150 0.0 4136.4 -17.19413 -17.19413 -17.17448 -17.58539 0.0000 0.0000 -0.0090 ******* 3234 0.00151 0.0 4103.2 -17.19385 -17.19385 -17.17436 -17.58629 0.0000 0.0000 -0.0088 ******* 3235 0.00153 0.0 4063.0 -17.19357 -17.19357 -17.17427 -17.58720 0.0000 0.0000 -0.0086 ******* 3236 0.00154 0.0 4016.4 -17.19330 -17.19330 -17.17422 -17.58812 0.0000 0.0000 -0.0084 ******* 3237 0.00154 0.0 3963.7 -17.19304 -17.19304 -17.17421 -17.58904 0.0000 0.0000 -0.0082 ******* 3238 0.00155 0.0 3905.3 -17.19279 -17.19279 -17.17424 -17.58997 0.0000 0.0000 -0.0080 ******* 3239 0.00155 0.0 3841.6 -17.19255 -17.19255 -17.17430 -17.59090 0.0000 0.0000 -0.0078 ******* * Physical Quantities at step: 3240 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19232 Hartree a.u. kinetic energy = 7.82439 Hartree a.u. electrostatic energy = -22.93770 Hartree a.u. esr = 0.10694 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.37754 Hartree a.u. n-l pseudopotential energy = 4.48587 Hartree a.u. exchange-correlation energy = -4.18734 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.51 -11.21 -9.30 -6.50 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.117835E+01 0.517298E+00 0.798627E+00 H 0.594933E+00 -0.159238E+01 -0.705733E+00 O -0.419281E+00 -0.408772E+00 0.381218E+00 ATOMIC_VELOCITIES H 0.124333E-02 -0.232285E-02 0.100105E-02 H 0.913237E-03 0.244205E-02 -0.209710E-02 O -0.135861E-03 -0.750951E-05 0.690496E-04 Forces acting on atoms (au): H -0.441364E-01 0.445387E-01 -0.497374E-02 H -0.441512E-01 -0.378012E-01 0.373530E-01 O 0.688977E-01 -0.665003E-02 -0.246662E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1850.84 1.5364 2 71.48 0.0193 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3240 0.00155 0.0 3773.2 -17.19232 -17.19232 -17.17439 -17.59183 0.0000 0.0000 -0.0076 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 3241 0.00155 0.0 3700.4 -17.19210 -17.19210 -17.17452 -17.59276 0.0000 0.0000 -0.0075 ******* 3242 0.00154 0.0 3624.0 -17.19189 -17.19189 -17.17468 -17.59369 0.0000 0.0000 -0.0073 ******* 3243 0.00154 0.0 3544.2 -17.19170 -17.19170 -17.17486 -17.59462 0.0000 0.0000 -0.0071 ******* 3244 0.00153 0.0 3461.8 -17.19152 -17.19152 -17.17507 -17.59554 0.0000 0.0000 -0.0070 ******* 3245 0.00151 0.0 3377.2 -17.19135 -17.19135 -17.17531 -17.59646 0.0000 0.0000 -0.0068 ******* 3246 0.00150 0.0 3291.0 -17.19119 -17.19119 -17.17556 -17.59737 0.0000 0.0000 -0.0066 ******* 3247 0.00148 0.0 3203.6 -17.19105 -17.19105 -17.17584 -17.59827 0.0000 0.0000 -0.0065 ******* 3248 0.00147 0.0 3115.5 -17.19093 -17.19093 -17.17613 -17.59916 0.0000 0.0000 -0.0064 ******* 3249 0.00145 0.0 3027.3 -17.19082 -17.19082 -17.17644 -17.60004 0.0000 0.0000 -0.0062 ******* 3250 0.00142 0.0 2939.3 -17.19073 -17.19073 -17.17676 -17.60091 0.0000 0.0000 -0.0061 ******* 3251 0.00140 0.0 2852.0 -17.19065 -17.19065 -17.17710 -17.60176 0.0000 0.0000 -0.0060 ******* 3252 0.00138 0.0 2765.7 -17.19058 -17.19058 -17.17744 -17.60260 0.0000 0.0000 -0.0058 ******* 3253 0.00135 0.0 2680.9 -17.19053 -17.19053 -17.17779 -17.60343 0.0000 0.0000 -0.0057 ******* 3254 0.00132 0.0 2597.9 -17.19049 -17.19049 -17.17815 -17.60424 0.0000 0.0000 -0.0056 ******* 3255 0.00130 0.0 2516.8 -17.19047 -17.19047 -17.17852 -17.60503 0.0000 0.0000 -0.0055 ******* 3256 0.00127 0.0 2438.1 -17.19046 -17.19046 -17.17888 -17.60581 0.0000 0.0000 -0.0054 ******* 3257 0.00124 0.0 2361.9 -17.19047 -17.19047 -17.17925 -17.60658 0.0000 0.0000 -0.0053 ******* 3258 0.00121 0.0 2288.4 -17.19049 -17.19049 -17.17962 -17.60732 0.0000 0.0000 -0.0052 ******* 3259 0.00119 0.0 2217.8 -17.19052 -17.19052 -17.17998 -17.60805 0.0000 0.0000 -0.0051 ******* 3260 0.00116 0.0 2150.2 -17.19056 -17.19056 -17.18035 -17.60876 0.0000 0.0000 -0.0051 ******* 3261 0.00113 0.0 2085.6 -17.19062 -17.19062 -17.18071 -17.60946 0.0000 0.0000 -0.0050 ******* 3262 0.00110 0.0 2024.3 -17.19069 -17.19069 -17.18107 -17.61013 0.0000 0.0000 -0.0049 ******* 3263 0.00107 0.0 1966.2 -17.19077 -17.19077 -17.18143 -17.61079 0.0000 0.0000 -0.0048 ******* 3264 0.00105 0.0 1911.3 -17.19086 -17.19086 -17.18178 -17.61144 0.0000 0.0000 -0.0048 ******* 3265 0.00102 0.0 1859.6 -17.19096 -17.19096 -17.18213 -17.61206 0.0000 0.0000 -0.0047 ******* 3266 0.00099 0.0 1811.1 -17.19107 -17.19107 -17.18247 -17.61268 0.0000 0.0000 -0.0046 ******* 3267 0.00097 0.0 1765.9 -17.19119 -17.19119 -17.18281 -17.61327 0.0000 0.0000 -0.0046 ******* 3268 0.00094 0.0 1723.7 -17.19132 -17.19132 -17.18314 -17.61385 0.0000 0.0000 -0.0045 ******* 3269 0.00092 0.0 1684.6 -17.19146 -17.19146 -17.18346 -17.61442 0.0000 0.0000 -0.0045 ******* * Physical Quantities at step: 3270 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19161 Hartree a.u. kinetic energy = 7.81508 Hartree a.u. electrostatic energy = -22.92859 Hartree a.u. esr = 0.10785 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.37800 Hartree a.u. n-l pseudopotential energy = 4.48307 Hartree a.u. exchange-correlation energy = -4.18318 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.67 -11.15 -9.53 -6.60 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.122765E+01 0.356190E+00 0.907232E+00 H 0.602275E+00 -0.140397E+01 -0.869051E+00 O -0.422849E+00 -0.410492E+00 0.384665E+00 ATOMIC_VELOCITIES H -0.101598E-03 -0.111970E-02 0.140058E-02 H -0.717129E-03 0.156360E-02 -0.151089E-02 O 0.515787E-04 -0.279653E-04 0.694962E-05 Forces acting on atoms (au): H -0.209543E-01 0.380830E-01 -0.400264E-02 H -0.220433E-01 -0.383452E-01 0.234522E-01 O 0.351117E-01 -0.354307E-03 -0.141716E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 818.86 1.3462 2 10.72 0.0194 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3270 0.00090 0.0 1648.4 -17.19161 -17.19161 -17.18378 -17.61497 0.0000 0.0000 -0.0044 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 3271 0.00088 0.0 1615.1 -17.19176 -17.19176 -17.18409 -17.61551 0.0000 0.0000 -0.0044 ******* 3272 0.00085 0.0 1584.6 -17.19193 -17.19193 -17.18440 -17.61603 0.0000 0.0000 -0.0043 ******* 3273 0.00084 0.0 1556.7 -17.19209 -17.19209 -17.18470 -17.61654 0.0000 0.0000 -0.0043 ******* 3274 0.00082 0.0 1531.4 -17.19227 -17.19227 -17.18499 -17.61705 0.0000 0.0000 -0.0042 ******* 3275 0.00080 0.0 1508.4 -17.19245 -17.19245 -17.18529 -17.61754 0.0000 0.0000 -0.0042 ******* 3276 0.00078 0.0 1487.7 -17.19264 -17.19264 -17.18557 -17.61802 0.0000 0.0000 -0.0041 ******* 3277 0.00077 0.0 1469.1 -17.19283 -17.19283 -17.18585 -17.61848 0.0000 0.0000 -0.0041 ******* 3278 0.00075 0.0 1452.5 -17.19302 -17.19302 -17.18612 -17.61894 0.0000 0.0000 -0.0041 ******* 3279 0.00074 0.0 1437.8 -17.19322 -17.19322 -17.18639 -17.61939 0.0000 0.0000 -0.0040 ******* 3280 0.00072 0.0 1424.8 -17.19343 -17.19343 -17.18666 -17.61983 0.0000 0.0000 -0.0040 ******* 3281 0.00071 0.0 1413.4 -17.19363 -17.19363 -17.18692 -17.62027 0.0000 0.0000 -0.0039 ******* 3282 0.00070 0.0 1403.4 -17.19384 -17.19384 -17.18718 -17.62069 0.0000 0.0000 -0.0039 ******* 3283 0.00069 0.0 1394.7 -17.19405 -17.19405 -17.18743 -17.62111 0.0000 0.0000 -0.0039 ******* 3284 0.00068 0.0 1387.2 -17.19427 -17.19427 -17.18768 -17.62153 0.0000 0.0000 -0.0038 ******* 3285 0.00067 0.0 1380.7 -17.19449 -17.19449 -17.18793 -17.62193 0.0000 0.0000 -0.0038 ******* 3286 0.00066 0.0 1375.2 -17.19470 -17.19470 -17.18817 -17.62233 0.0000 0.0000 -0.0038 ******* 3287 0.00065 0.0 1370.4 -17.19492 -17.19492 -17.18841 -17.62273 0.0000 0.0000 -0.0037 ******* 3288 0.00064 0.0 1366.3 -17.19514 -17.19514 -17.18865 -17.62312 0.0000 0.0000 -0.0037 ******* 3289 0.00064 0.0 1362.8 -17.19536 -17.19536 -17.18889 -17.62351 0.0000 0.0000 -0.0037 ******* 3290 0.00063 0.0 1359.7 -17.19558 -17.19558 -17.18912 -17.62389 0.0000 0.0000 -0.0036 ******* 3291 0.00063 0.0 1356.9 -17.19580 -17.19580 -17.18935 -17.62427 0.0000 0.0000 -0.0036 ******* 3292 0.00062 0.0 1354.3 -17.19602 -17.19602 -17.18959 -17.62464 0.0000 0.0000 -0.0036 ******* 3293 0.00061 0.0 1351.9 -17.19624 -17.19624 -17.18981 -17.62501 0.0000 0.0000 -0.0035 ******* 3294 0.00061 0.0 1349.5 -17.19645 -17.19645 -17.19004 -17.62538 0.0000 0.0000 -0.0035 ******* 3295 0.00060 0.0 1347.1 -17.19667 -17.19667 -17.19027 -17.62575 0.0000 0.0000 -0.0035 ******* 3296 0.00060 0.0 1344.5 -17.19688 -17.19688 -17.19050 -17.62611 0.0000 0.0000 -0.0034 ******* 3297 0.00060 0.0 1341.7 -17.19709 -17.19709 -17.19072 -17.62647 0.0000 0.0000 -0.0034 ******* 3298 0.00059 0.0 1338.7 -17.19730 -17.19730 -17.19094 -17.62683 0.0000 0.0000 -0.0034 ******* 3299 0.00059 0.0 1335.2 -17.19751 -17.19751 -17.19117 -17.62718 0.0000 0.0000 -0.0033 ******* * Physical Quantities at step: 3300 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19771 Hartree a.u. kinetic energy = 7.83282 Hartree a.u. electrostatic energy = -22.93523 Hartree a.u. esr = 0.11551 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.39909 Hartree a.u. n-l pseudopotential energy = 4.49613 Hartree a.u. exchange-correlation energy = -4.19234 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.65 -11.60 -9.22 -6.60 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.118587E+01 0.311668E+00 0.104394E+01 H 0.495138E+00 -0.131718E+01 -0.986349E+00 O -0.413468E+00 -0.413155E+00 0.383441E+00 ATOMIC_VELOCITIES H -0.689672E-03 0.107952E-04 0.156440E-02 H -0.147123E-02 0.435166E-03 -0.113504E-02 O 0.136134E-03 -0.280949E-04 -0.270488E-04 Forces acting on atoms (au): H 0.249311E-03 0.147269E-01 -0.113360E-01 H 0.547213E-02 -0.202404E-01 0.131674E-01 O 0.982490E-02 0.309494E-02 -0.309857E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 634.90 1.1300 2 61.57 0.0172 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3300 0.00058 0.0 1331.4 -17.19771 -17.19771 -17.19139 -17.62754 0.0000 0.0000 -0.0033 ******* writing restart file: .//cp_91.save restart file written in 0.778 sec. 3301 0.00058 0.0 1327.0 -17.19792 -17.19792 -17.19161 -17.62789 0.0000 0.0000 -0.0033 ******* 3302 0.00058 0.0 1322.2 -17.19811 -17.19811 -17.19183 -17.62823 0.0000 0.0000 -0.0032 ******* 3303 0.00057 0.0 1316.7 -17.19831 -17.19831 -17.19205 -17.62858 0.0000 0.0000 -0.0032 ******* 3304 0.00057 0.0 1310.6 -17.19850 -17.19850 -17.19227 -17.62892 0.0000 0.0000 -0.0032 ******* 3305 0.00056 0.0 1303.9 -17.19869 -17.19869 -17.19249 -17.62926 0.0000 0.0000 -0.0031 ******* 3306 0.00056 0.0 1296.5 -17.19887 -17.19887 -17.19271 -17.62960 0.0000 0.0000 -0.0031 ******* 3307 0.00056 0.0 1288.4 -17.19905 -17.19905 -17.19293 -17.62994 0.0000 0.0000 -0.0031 ******* 3308 0.00055 0.0 1279.6 -17.19922 -17.19922 -17.19315 -17.63027 0.0000 0.0000 -0.0031 ******* 3309 0.00055 0.0 1270.0 -17.19939 -17.19939 -17.19336 -17.63060 0.0000 0.0000 -0.0030 ******* 3310 0.00054 0.0 1259.7 -17.19956 -17.19956 -17.19358 -17.63093 0.0000 0.0000 -0.0030 ******* 3311 0.00054 0.0 1248.6 -17.19972 -17.19972 -17.19379 -17.63125 0.0000 0.0000 -0.0030 ******* 3312 0.00053 0.0 1236.8 -17.19988 -17.19988 -17.19400 -17.63158 0.0000 0.0000 -0.0029 ******* 3313 0.00053 0.0 1224.2 -17.20003 -17.20003 -17.19422 -17.63190 0.0000 0.0000 -0.0029 ******* 3314 0.00052 0.0 1210.8 -17.20018 -17.20018 -17.19443 -17.63221 0.0000 0.0000 -0.0029 ******* 3315 0.00052 0.0 1196.7 -17.20032 -17.20032 -17.19464 -17.63253 0.0000 0.0000 -0.0029 ******* 3316 0.00051 0.0 1182.0 -17.20046 -17.20046 -17.19485 -17.63284 0.0000 0.0000 -0.0028 ******* 3317 0.00051 0.0 1166.5 -17.20059 -17.20059 -17.19505 -17.63315 0.0000 0.0000 -0.0028 ******* 3318 0.00050 0.0 1150.3 -17.20072 -17.20072 -17.19526 -17.63345 0.0000 0.0000 -0.0028 ******* 3319 0.00049 0.0 1133.5 -17.20084 -17.20084 -17.19546 -17.63375 0.0000 0.0000 -0.0028 ******* 3320 0.00049 0.0 1116.0 -17.20096 -17.20096 -17.19566 -17.63405 0.0000 0.0000 -0.0028 ******* 3321 0.00048 0.0 1098.0 -17.20108 -17.20108 -17.19586 -17.63434 0.0000 0.0000 -0.0027 ******* 3322 0.00047 0.0 1079.4 -17.20119 -17.20119 -17.19606 -17.63463 0.0000 0.0000 -0.0027 ******* 3323 0.00047 0.0 1060.2 -17.20129 -17.20129 -17.19625 -17.63491 0.0000 0.0000 -0.0027 ******* 3324 0.00046 0.0 1040.6 -17.20139 -17.20139 -17.19645 -17.63520 0.0000 0.0000 -0.0027 ******* 3325 0.00045 0.0 1020.5 -17.20149 -17.20149 -17.19664 -17.63547 0.0000 0.0000 -0.0027 ******* 3326 0.00045 0.0 1000.0 -17.20158 -17.20158 -17.19683 -17.63574 0.0000 0.0000 -0.0027 ******* 3327 0.00044 0.0 979.1 -17.20166 -17.20166 -17.19701 -17.63601 0.0000 0.0000 -0.0027 ******* 3328 0.00043 0.0 957.9 -17.20174 -17.20174 -17.19719 -17.63628 0.0000 0.0000 -0.0026 ******* 3329 0.00042 0.0 936.4 -17.20182 -17.20182 -17.19737 -17.63653 0.0000 0.0000 -0.0026 ******* * Physical Quantities at step: 3330 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20189 Hartree a.u. kinetic energy = 7.83780 Hartree a.u. electrostatic energy = -22.94500 Hartree a.u. esr = 0.11761 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40425 Hartree a.u. n-l pseudopotential energy = 4.50659 Hartree a.u. exchange-correlation energy = -4.19704 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.48 -12.07 -8.74 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.111864E+01 0.332875E+00 0.117219E+01 H 0.364488E+00 -0.130516E+01 -0.107185E+01 O -0.401002E+00 -0.415248E+00 0.380749E+00 ATOMIC_VELOCITIES H -0.755120E-03 0.335632E-03 0.120157E-02 H -0.133128E-02 -0.475490E-04 -0.731096E-03 O 0.131440E-03 -0.181488E-04 -0.296391E-04 Forces acting on atoms (au): H 0.641596E-02 -0.190106E-02 -0.179013E-01 H 0.158624E-01 -0.300339E-02 0.133271E-01 O 0.147545E-02 0.178304E-02 -0.112396E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 428.95 0.9677 2 56.75 0.0150 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3330 0.00042 0.0 914.7 -17.20189 -17.20189 -17.19755 -17.63679 0.0000 0.0000 -0.0026 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. 3331 0.00041 0.0 892.7 -17.20196 -17.20196 -17.19772 -17.63704 0.0000 0.0000 -0.0026 ******* 3332 0.00040 0.0 870.5 -17.20203 -17.20203 -17.19789 -17.63728 0.0000 0.0000 -0.0026 ******* 3333 0.00039 0.0 848.2 -17.20209 -17.20209 -17.19806 -17.63752 0.0000 0.0000 -0.0026 ******* 3334 0.00038 0.0 825.8 -17.20214 -17.20214 -17.19822 -17.63775 0.0000 0.0000 -0.0026 ******* 3335 0.00037 0.0 803.3 -17.20220 -17.20220 -17.19838 -17.63798 0.0000 0.0000 -0.0026 ******* 3336 0.00037 0.0 780.9 -17.20225 -17.20225 -17.19854 -17.63821 0.0000 0.0000 -0.0026 ******* 3337 0.00036 0.0 758.4 -17.20229 -17.20229 -17.19869 -17.63843 0.0000 0.0000 -0.0026 ******* 3338 0.00035 0.0 735.9 -17.20234 -17.20234 -17.19884 -17.63864 0.0000 0.0000 -0.0026 ******* 3339 0.00034 0.0 713.6 -17.20238 -17.20238 -17.19899 -17.63885 0.0000 0.0000 -0.0026 ******* 3340 0.00033 0.0 691.3 -17.20241 -17.20241 -17.19913 -17.63905 0.0000 0.0000 -0.0026 ******* in while: event_index 11 ======================================== EMPLOY RULES: CURRENT_NFI= 3341 event_index= 11 event_step== 3341 ======================================== RULE EVENT: isave 200 RULE EVENT: iprint 200 RULE EVENT: electron_damping 0.000000000000000E+000 in while after: event_index 12 3341 0.00032 0.0 669.2 -17.20245 -17.20245 -17.19927 -17.63925 0.0000 0.0000 -0.0026 ******* 3342 0.00031 0.0 647.2 -17.20248 -17.20248 -17.19940 -17.63944 0.0000 0.0000 -0.0026 ******* 3343 0.00030 0.0 625.5 -17.20251 -17.20251 -17.19953 -17.63963 0.0000 0.0000 -0.0027 ******* 3344 0.00030 0.0 603.9 -17.20253 -17.20253 -17.19966 -17.63982 0.0000 0.0000 -0.0027 ******* 3345 0.00029 0.0 582.6 -17.20255 -17.20255 -17.19979 -17.63999 0.0000 0.0000 -0.0027 ******* 3346 0.00028 0.0 561.6 -17.20257 -17.20257 -17.19991 -17.64017 0.0000 0.0000 -0.0027 ******* 3347 0.00027 0.0 540.8 -17.20259 -17.20259 -17.20002 -17.64033 0.0000 0.0000 -0.0027 ******* 3348 0.00026 0.0 520.4 -17.20261 -17.20261 -17.20014 -17.64050 0.0000 0.0000 -0.0027 ******* 3349 0.00025 0.0 500.2 -17.20262 -17.20262 -17.20025 -17.64065 0.0000 0.0000 -0.0027 ******* 3350 0.00025 0.0 480.4 -17.20263 -17.20263 -17.20035 -17.64081 0.0000 0.0000 -0.0028 ******* 3351 0.00024 0.0 460.9 -17.20264 -17.20264 -17.20045 -17.64095 0.0000 0.0000 -0.0028 ******* 3352 0.00023 0.0 441.8 -17.20265 -17.20265 -17.20055 -17.64110 0.0000 0.0000 -0.0028 ******* 3353 0.00022 0.0 423.1 -17.20266 -17.20266 -17.20065 -17.64123 0.0000 0.0000 -0.0028 ******* 3354 0.00021 0.0 404.8 -17.20266 -17.20266 -17.20074 -17.64137 0.0000 0.0000 -0.0028 ******* 3355 0.00021 0.0 386.8 -17.20267 -17.20267 -17.20083 -17.64150 0.0000 0.0000 -0.0029 ******* 3356 0.00020 0.0 369.3 -17.20267 -17.20267 -17.20092 -17.64162 0.0000 0.0000 -0.0029 ******* 3357 0.00019 0.0 352.1 -17.20267 -17.20267 -17.20100 -17.64174 0.0000 0.0000 -0.0029 ******* 3358 0.00018 0.0 335.4 -17.20267 -17.20267 -17.20108 -17.64186 0.0000 0.0000 -0.0029 ******* 3359 0.00018 0.0 319.1 -17.20267 -17.20267 -17.20115 -17.64197 0.0000 0.0000 -0.0030 ******* * Physical Quantities at step: 3360 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20267 Hartree a.u. kinetic energy = 7.83918 Hartree a.u. electrostatic energy = -22.94843 Hartree a.u. esr = 0.12063 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41015 Hartree a.u. n-l pseudopotential energy = 4.51628 Hartree a.u. exchange-correlation energy = -4.19955 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.43 -12.43 -8.43 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105764E+01 0.358187E+00 0.125277E+01 H 0.266412E+00 -0.131057E+01 -0.111568E+01 O -0.390980E+00 -0.416502E+00 0.378433E+00 ATOMIC_VELOCITIES H -0.559062E-03 0.196688E-03 0.591459E-03 H -0.817388E-03 -0.325866E-04 -0.264266E-03 O 0.867144E-04 -0.103382E-04 -0.206127E-04 Forces acting on atoms (au): H 0.102501E-01 -0.513456E-02 -0.151071E-01 H 0.171742E-01 0.204082E-02 0.890509E-02 O -0.145074E-01 0.127063E-02 0.292762E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 139.26 0.8784 2 24.72 0.0136 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3360 0.00017 0.0 303.2 -17.20267 -17.20267 -17.20123 -17.64207 0.0000 0.0000 -0.0030 ******* writing restart file: .//cp_91.save restart file written in 0.778 sec. 3361 0.00016 0.0 287.8 -17.20266 -17.20266 -17.20129 -17.64218 0.0000 0.0000 -0.0030 ******* 3362 0.00016 0.0 272.8 -17.20266 -17.20266 -17.20136 -17.64227 0.0000 0.0000 -0.0031 ******* 3363 0.00015 0.0 258.2 -17.20265 -17.20265 -17.20142 -17.64237 0.0000 0.0000 -0.0031 ******* 3364 0.00014 0.0 244.0 -17.20264 -17.20264 -17.20149 -17.64246 0.0000 0.0000 -0.0031 ******* 3365 0.00014 0.0 230.3 -17.20264 -17.20264 -17.20154 -17.64254 0.0000 0.0000 -0.0032 ******* 3366 0.00013 0.0 217.0 -17.20263 -17.20263 -17.20160 -17.64262 0.0000 0.0000 -0.0032 ******* 3367 0.00012 0.0 204.1 -17.20262 -17.20262 -17.20165 -17.64270 0.0000 0.0000 -0.0032 ******* 3368 0.00012 0.0 191.7 -17.20261 -17.20261 -17.20170 -17.64278 0.0000 0.0000 -0.0033 ******* 3369 0.00011 0.0 179.7 -17.20260 -17.20260 -17.20175 -17.64285 0.0000 0.0000 -0.0033 ******* 3370 0.00011 0.0 168.1 -17.20260 -17.20260 -17.20180 -17.64292 0.0000 0.0000 -0.0033 ******* 3371 0.00010 0.0 157.0 -17.20259 -17.20259 -17.20184 -17.64298 0.0000 0.0000 -0.0034 ******* 3372 0.00010 0.0 146.3 -17.20258 -17.20258 -17.20188 -17.64304 0.0000 0.0000 -0.0034 ******* 3373 0.00009 0.0 136.0 -17.20257 -17.20257 -17.20192 -17.64310 0.0000 0.0000 -0.0035 ******* 3374 0.00009 0.0 126.1 -17.20256 -17.20256 -17.20196 -17.64315 0.0000 0.0000 -0.0035 ******* 3375 0.00008 0.0 116.6 -17.20255 -17.20255 -17.20199 -17.64321 0.0000 0.0000 -0.0035 ******* 3376 0.00008 0.0 107.5 -17.20254 -17.20254 -17.20203 -17.64326 0.0000 0.0000 -0.0036 ******* 3377 0.00007 0.0 98.9 -17.20253 -17.20253 -17.20206 -17.64330 0.0000 0.0000 -0.0036 ******* 3378 0.00007 0.0 90.6 -17.20252 -17.20252 -17.20209 -17.64335 0.0000 0.0000 -0.0037 ******* 3379 0.00006 0.0 82.8 -17.20251 -17.20251 -17.20211 -17.64339 0.0000 0.0000 -0.0037 ******* 3380 0.00006 0.0 75.3 -17.20250 -17.20250 -17.20214 -17.64343 0.0000 0.0000 -0.0038 ******* 3381 0.00006 0.0 68.3 -17.20249 -17.20249 -17.20217 -17.64346 0.0000 0.0000 -0.0038 ******* 3382 0.00005 0.0 61.6 -17.20248 -17.20248 -17.20219 -17.64350 0.0000 0.0000 -0.0038 ******* 3383 0.00005 0.0 55.3 -17.20247 -17.20247 -17.20221 -17.64353 0.0000 0.0000 -0.0039 ******* 3384 0.00005 0.0 49.3 -17.20246 -17.20246 -17.20223 -17.64356 0.0000 0.0000 -0.0039 ******* 3385 0.00004 0.0 43.8 -17.20246 -17.20246 -17.20225 -17.64358 0.0000 0.0000 -0.0040 ******* 3386 0.00004 0.0 38.6 -17.20245 -17.20245 -17.20227 -17.64361 0.0000 0.0000 -0.0040 ******* 3387 0.00004 0.0 33.8 -17.20244 -17.20244 -17.20228 -17.64363 0.0000 0.0000 -0.0041 ******* 3388 0.00003 0.0 29.3 -17.20244 -17.20244 -17.20230 -17.64365 0.0000 0.0000 -0.0041 ******* 3389 0.00003 0.0 25.2 -17.20243 -17.20243 -17.20231 -17.64367 0.0000 0.0000 -0.0042 ******* * Physical Quantities at step: 3390 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20243 Hartree a.u. kinetic energy = 7.84893 Hartree a.u. electrostatic energy = -22.95038 Hartree a.u. esr = 0.12549 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42154 Hartree a.u. n-l pseudopotential energy = 4.52475 Hartree a.u. exchange-correlation energy = -4.20418 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.44 -12.61 -8.30 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.102391E+01 0.367856E+00 0.128326E+01 H 0.219506E+00 -0.130948E+01 -0.112693E+01 O -0.385900E+00 -0.417180E+00 0.377221E+00 ATOMIC_VELOCITIES H -0.172968E-03 0.282337E-04 0.118631E-03 H -0.227545E-03 0.495092E-04 -0.304784E-04 O 0.252318E-04 -0.489769E-05 -0.555348E-05 Forces acting on atoms (au): H 0.100692E-01 -0.306478E-02 -0.870962E-02 H 0.135883E-01 0.763247E-03 0.253645E-02 O -0.203008E-01 0.179830E-02 0.598321E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 9.67 0.8395 2 2.12 0.0130 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3390 0.00003 0.0 21.5 -17.20243 -17.20243 -17.20232 -17.64369 0.0000 0.0000 -0.0042 ******* writing restart file: .//cp_91.save restart file written in 0.796 sec. 3391 0.00003 0.0 18.0 -17.20242 -17.20242 -17.20234 -17.64371 0.0000 0.0000 -0.0043 ******* 3392 0.00002 0.0 14.9 -17.20242 -17.20242 -17.20235 -17.64372 0.0000 0.0000 -0.0043 ******* 3393 0.00002 0.0 12.2 -17.20242 -17.20242 -17.20236 -17.64374 0.0000 0.0000 -0.0043 ******* 3394 0.00002 0.0 9.8 -17.20241 -17.20241 -17.20237 -17.64375 0.0000 0.0000 -0.0044 ******* 3395 0.00002 0.0 7.6 -17.20241 -17.20241 -17.20238 -17.64376 0.0000 0.0000 -0.0044 ******* 3396 0.00002 0.0 5.8 -17.20241 -17.20241 -17.20238 -17.64377 0.0000 0.0000 -0.0045 ******* 3397 0.00001 0.0 4.3 -17.20241 -17.20241 -17.20239 -17.64378 0.0000 0.0000 -0.0045 ******* 3398 0.00001 0.0 3.1 -17.20241 -17.20241 -17.20240 -17.64379 0.0000 0.0000 -0.0046 ******* 3399 0.00001 0.0 2.2 -17.20241 -17.20241 -17.20240 -17.64380 0.0000 0.0000 -0.0046 ******* 3400 0.00001 0.0 1.6 -17.20241 -17.20241 -17.20240 -17.64380 0.0000 0.0000 -0.0047 ******* 3401 0.00001 0.0 1.3 -17.20241 -17.20241 -17.20241 -17.64381 0.0000 0.0000 -0.0047 ******* 3402 0.00001 0.0 1.2 -17.20242 -17.20242 -17.20241 -17.64381 0.0000 0.0000 -0.0048 ******* 3403 0.00001 0.0 1.4 -17.20242 -17.20242 -17.20241 -17.64382 0.0000 0.0000 -0.0048 ******* 3404 0.00000 0.0 1.9 -17.20243 -17.20243 -17.20242 -17.64382 0.0000 0.0000 -0.0049 ******* 3405 0.00000 0.0 2.6 -17.20243 -17.20243 -17.20242 -17.64382 0.0000 0.0000 -0.0049 ******* 3406 0.00000 0.0 3.6 -17.20244 -17.20244 -17.20242 -17.64383 0.0000 0.0000 -0.0050 ******* 3407 0.00000 0.0 4.8 -17.20244 -17.20244 -17.20242 -17.64383 0.0000 0.0000 -0.0050 ******* 3408 0.00000 0.0 6.2 -17.20245 -17.20245 -17.20242 -17.64383 0.0000 0.0000 -0.0051 ******* 3409 0.00000 0.0 7.9 -17.20246 -17.20246 -17.20242 -17.64383 0.0000 0.0000 -0.0051 ******* 3410 0.00000 0.0 9.8 -17.20247 -17.20247 -17.20242 -17.64383 0.0000 0.0000 -0.0052 ******* 3411 0.00000 0.0 11.9 -17.20248 -17.20248 -17.20242 -17.64383 0.0000 0.0000 -0.0052 ******* 3412 0.00000 0.0 14.2 -17.20249 -17.20249 -17.20242 -17.64383 0.0000 0.0000 -0.0053 ******* 3413 0.00000 0.0 16.6 -17.20250 -17.20250 -17.20242 -17.64383 0.0000 0.0000 -0.0053 ******* 3414 0.00000 0.0 19.3 -17.20251 -17.20251 -17.20242 -17.64383 0.0000 0.0000 -0.0053 ******* 3415 0.00000 0.0 22.2 -17.20252 -17.20252 -17.20241 -17.64384 0.0000 0.0000 -0.0054 ******* 3416 0.00000 0.0 25.2 -17.20253 -17.20253 -17.20241 -17.64384 0.0000 0.0000 -0.0054 ******* 3417 0.00000 0.0 28.4 -17.20254 -17.20254 -17.20241 -17.64384 0.0000 0.0000 -0.0055 ******* 3418 0.00000 0.0 31.7 -17.20256 -17.20256 -17.20241 -17.64384 0.0000 0.0000 -0.0055 ******* 3419 0.00000 0.0 35.2 -17.20257 -17.20257 -17.20240 -17.64384 0.0000 0.0000 -0.0056 ******* * Physical Quantities at step: 3420 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20258 Hartree a.u. kinetic energy = 7.85456 Hartree a.u. electrostatic energy = -22.95181 Hartree a.u. esr = 0.12656 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42506 Hartree a.u. n-l pseudopotential energy = 4.52594 Hartree a.u. exchange-correlation energy = -4.20621 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.44 -12.58 -8.31 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.102611E+01 0.364685E+00 0.127855E+01 H 0.222983E+00 -0.130273E+01 -0.112616E+01 O -0.386258E+00 -0.417405E+00 0.377469E+00 ATOMIC_VELOCITIES H 0.202251E-03 -0.957575E-04 -0.208269E-03 H 0.281327E-03 0.100757E-03 0.404842E-04 O -0.304648E-04 -0.314936E-06 0.105702E-04 Forces acting on atoms (au): H 0.396540E-02 -0.144594E-02 -0.367008E-02 H 0.573536E-02 0.155128E-03 0.101195E-02 O -0.122386E-01 0.119579E-02 0.380872E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 17.83 0.8368 2 3.19 0.0129 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3420 0.00000 0.0 38.9 -17.20258 -17.20258 -17.20240 -17.64384 0.0000 0.0000 -0.0056 ******* writing restart file: .//cp_91.save restart file written in 0.783 sec. 3421 0.00000 0.0 42.6 -17.20260 -17.20260 -17.20240 -17.64385 0.0000 0.0000 -0.0057 ******* 3422 0.00001 0.0 46.5 -17.20261 -17.20261 -17.20239 -17.64385 0.0000 0.0000 -0.0057 ******* 3423 0.00001 0.0 50.5 -17.20263 -17.20263 -17.20239 -17.64385 0.0000 0.0000 -0.0058 ******* 3424 0.00001 0.0 54.7 -17.20265 -17.20265 -17.20239 -17.64386 0.0000 0.0000 -0.0058 ******* 3425 0.00001 0.0 58.9 -17.20266 -17.20266 -17.20238 -17.64386 0.0000 0.0000 -0.0059 ******* 3426 0.00001 0.0 63.2 -17.20268 -17.20268 -17.20238 -17.64387 0.0000 0.0000 -0.0059 ******* 3427 0.00001 0.0 67.6 -17.20269 -17.20269 -17.20237 -17.64387 0.0000 0.0000 -0.0059 ******* 3428 0.00001 0.0 72.1 -17.20271 -17.20271 -17.20237 -17.64388 0.0000 0.0000 -0.0060 ******* 3429 0.00001 0.0 76.7 -17.20273 -17.20273 -17.20236 -17.64388 0.0000 0.0000 -0.0060 ******* 3430 0.00001 0.0 81.3 -17.20275 -17.20275 -17.20236 -17.64389 0.0000 0.0000 -0.0061 ******* 3431 0.00002 0.0 86.0 -17.20276 -17.20276 -17.20235 -17.64390 0.0000 0.0000 -0.0061 ******* 3432 0.00002 0.0 90.7 -17.20278 -17.20278 -17.20235 -17.64391 0.0000 0.0000 -0.0062 ******* 3433 0.00002 0.0 95.5 -17.20280 -17.20280 -17.20234 -17.64392 0.0000 0.0000 -0.0062 ******* 3434 0.00002 0.0 100.3 -17.20282 -17.20282 -17.20234 -17.64393 0.0000 0.0000 -0.0062 ******* 3435 0.00002 0.0 105.2 -17.20283 -17.20283 -17.20233 -17.64394 0.0000 0.0000 -0.0063 ******* 3436 0.00002 0.0 110.0 -17.20285 -17.20285 -17.20233 -17.64396 0.0000 0.0000 -0.0063 ******* 3437 0.00002 0.0 114.9 -17.20287 -17.20287 -17.20232 -17.64397 0.0000 0.0000 -0.0064 ******* 3438 0.00003 0.0 119.8 -17.20289 -17.20289 -17.20232 -17.64398 0.0000 0.0000 -0.0064 ******* 3439 0.00003 0.0 124.7 -17.20290 -17.20290 -17.20231 -17.64400 0.0000 0.0000 -0.0064 ******* 3440 0.00003 0.0 129.5 -17.20292 -17.20292 -17.20231 -17.64401 0.0000 0.0000 -0.0065 ******* 3441 0.00003 0.0 134.4 -17.20294 -17.20294 -17.20230 -17.64403 0.0000 0.0000 -0.0065 ******* 3442 0.00003 0.0 139.2 -17.20296 -17.20296 -17.20230 -17.64405 0.0000 0.0000 -0.0066 ******* 3443 0.00003 0.0 144.0 -17.20297 -17.20297 -17.20229 -17.64407 0.0000 0.0000 -0.0066 ******* 3444 0.00004 0.0 148.8 -17.20299 -17.20299 -17.20228 -17.64409 0.0000 0.0000 -0.0066 ******* 3445 0.00004 0.0 153.5 -17.20301 -17.20301 -17.20228 -17.64411 0.0000 0.0000 -0.0067 ******* 3446 0.00004 0.0 158.2 -17.20302 -17.20302 -17.20227 -17.64413 0.0000 0.0000 -0.0067 ******* 3447 0.00004 0.0 162.8 -17.20304 -17.20304 -17.20227 -17.64415 0.0000 0.0000 -0.0068 ******* 3448 0.00004 0.0 167.4 -17.20305 -17.20305 -17.20226 -17.64418 0.0000 0.0000 -0.0068 ******* 3449 0.00004 0.0 171.8 -17.20307 -17.20307 -17.20225 -17.64420 0.0000 0.0000 -0.0068 ******* * Physical Quantities at step: 3450 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20308 Hartree a.u. kinetic energy = 7.85238 Hartree a.u. electrostatic energy = -22.95002 Hartree a.u. esr = 0.12436 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42151 Hartree a.u. n-l pseudopotential energy = 4.52063 Hartree a.u. exchange-correlation energy = -4.20457 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.46 -12.41 -8.44 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105507E+01 0.350815E+00 0.124784E+01 H 0.264611E+00 -0.129054E+01 -0.111863E+01 O -0.390705E+00 -0.417300E+00 0.378930E+00 ATOMIC_VELOCITIES H 0.408560E-03 -0.209086E-03 -0.459976E-03 H 0.607290E-03 0.173702E-03 0.135494E-03 O -0.639972E-04 0.222917E-05 0.204419E-04 Forces acting on atoms (au): H -0.337652E-02 0.666798E-03 0.184125E-02 H -0.378581E-02 -0.613529E-03 0.762163E-03 O -0.106413E-02 0.122957E-03 -0.107795E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 81.19 0.8610 2 13.87 0.0134 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3450 0.00005 0.0 176.2 -17.20308 -17.20308 -17.20225 -17.64423 0.0000 0.0000 -0.0069 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. 3451 0.00005 0.0 180.6 -17.20310 -17.20310 -17.20224 -17.64426 0.0000 0.0000 -0.0069 ******* 3452 0.00005 0.0 184.8 -17.20311 -17.20311 -17.20223 -17.64429 0.0000 0.0000 -0.0069 ******* 3453 0.00005 0.0 188.9 -17.20312 -17.20312 -17.20223 -17.64431 0.0000 0.0000 -0.0070 ******* 3454 0.00005 0.0 193.0 -17.20314 -17.20314 -17.20222 -17.64434 0.0000 0.0000 -0.0070 ******* 3455 0.00005 0.0 196.9 -17.20315 -17.20315 -17.20221 -17.64438 0.0000 0.0000 -0.0071 ******* 3456 0.00005 0.0 200.7 -17.20316 -17.20316 -17.20221 -17.64441 0.0000 0.0000 -0.0071 ******* 3457 0.00006 0.0 204.4 -17.20317 -17.20317 -17.20220 -17.64444 0.0000 0.0000 -0.0071 ******* 3458 0.00006 0.0 207.9 -17.20318 -17.20318 -17.20219 -17.64447 0.0000 0.0000 -0.0072 ******* 3459 0.00006 0.0 211.3 -17.20319 -17.20319 -17.20219 -17.64451 0.0000 0.0000 -0.0072 ******* 3460 0.00006 0.0 214.6 -17.20320 -17.20320 -17.20218 -17.64454 0.0000 0.0000 -0.0072 ******* 3461 0.00006 0.0 217.7 -17.20321 -17.20321 -17.20217 -17.64458 0.0000 0.0000 -0.0073 ******* 3462 0.00006 0.0 220.7 -17.20322 -17.20322 -17.20217 -17.64462 0.0000 0.0000 -0.0073 ******* 3463 0.00007 0.0 223.5 -17.20322 -17.20322 -17.20216 -17.64466 0.0000 0.0000 -0.0073 ******* 3464 0.00007 0.0 226.1 -17.20323 -17.20323 -17.20215 -17.64470 0.0000 0.0000 -0.0074 ******* 3465 0.00007 0.0 228.6 -17.20323 -17.20323 -17.20215 -17.64474 0.0000 0.0000 -0.0074 ******* 3466 0.00007 0.0 230.9 -17.20323 -17.20323 -17.20214 -17.64477 0.0000 0.0000 -0.0074 ******* 3467 0.00007 0.0 233.1 -17.20324 -17.20324 -17.20213 -17.64481 0.0000 0.0000 -0.0075 ******* 3468 0.00007 0.0 235.0 -17.20324 -17.20324 -17.20212 -17.64486 0.0000 0.0000 -0.0075 ******* 3469 0.00007 0.0 236.8 -17.20324 -17.20324 -17.20212 -17.64490 0.0000 0.0000 -0.0075 ******* 3470 0.00007 0.0 238.4 -17.20324 -17.20324 -17.20211 -17.64494 0.0000 0.0000 -0.0076 ******* 3471 0.00007 0.0 239.7 -17.20324 -17.20324 -17.20210 -17.64499 0.0000 0.0000 -0.0076 ******* 3472 0.00008 0.0 240.9 -17.20324 -17.20324 -17.20210 -17.64503 0.0000 0.0000 -0.0076 ******* 3473 0.00008 0.0 241.9 -17.20324 -17.20324 -17.20209 -17.64508 0.0000 0.0000 -0.0077 ******* 3474 0.00008 0.0 242.7 -17.20324 -17.20324 -17.20209 -17.64512 0.0000 0.0000 -0.0077 ******* 3475 0.00008 0.0 243.3 -17.20323 -17.20323 -17.20208 -17.64517 0.0000 0.0000 -0.0077 ******* 3476 0.00008 0.0 243.6 -17.20323 -17.20323 -17.20207 -17.64522 0.0000 0.0000 -0.0078 ******* 3477 0.00008 0.0 243.8 -17.20323 -17.20323 -17.20207 -17.64526 0.0000 0.0000 -0.0078 ******* 3478 0.00008 0.0 243.7 -17.20322 -17.20322 -17.20206 -17.64531 0.0000 0.0000 -0.0078 ******* 3479 0.00008 0.0 243.5 -17.20321 -17.20321 -17.20206 -17.64536 0.0000 0.0000 -0.0079 ******* * Physical Quantities at step: 3480 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20321 Hartree a.u. kinetic energy = 7.85044 Hartree a.u. electrostatic energy = -22.94575 Hartree a.u. esr = 0.12256 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41922 Hartree a.u. n-l pseudopotential energy = 4.51398 Hartree a.u. exchange-correlation energy = -4.20265 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.19 -8.66 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.109426E+01 0.328878E+00 0.119994E+01 H 0.325162E+00 -0.127222E+01 -0.110186E+01 O -0.396988E+00 -0.417072E+00 0.380891E+00 ATOMIC_VELOCITIES H 0.436084E-03 -0.260796E-03 -0.570953E-03 H 0.696427E-03 0.219999E-03 0.224391E-03 O -0.713466E-04 0.257015E-05 0.218329E-04 Forces acting on atoms (au): H -0.797874E-02 0.396907E-02 0.845786E-02 H -0.115570E-01 -0.319845E-02 -0.223748E-02 O 0.762440E-02 -0.229445E-03 -0.252247E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 112.94 0.9032 2 17.11 0.0141 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3480 0.00008 0.0 243.0 -17.20321 -17.20321 -17.20205 -17.64541 0.0000 0.0000 -0.0079 ******* writing restart file: .//cp_91.save restart file written in 0.804 sec. 3481 0.00008 0.0 242.3 -17.20320 -17.20320 -17.20205 -17.64546 0.0000 0.0000 -0.0079 ******* 3482 0.00008 0.0 241.4 -17.20319 -17.20319 -17.20204 -17.64551 0.0000 0.0000 -0.0080 ******* 3483 0.00008 0.0 240.3 -17.20318 -17.20318 -17.20204 -17.64556 0.0000 0.0000 -0.0080 ******* 3484 0.00008 0.0 238.9 -17.20317 -17.20317 -17.20203 -17.64561 0.0000 0.0000 -0.0080 ******* 3485 0.00008 0.0 237.4 -17.20315 -17.20315 -17.20203 -17.64566 0.0000 0.0000 -0.0081 ******* 3486 0.00008 0.0 235.6 -17.20314 -17.20314 -17.20202 -17.64571 0.0000 0.0000 -0.0081 ******* 3487 0.00008 0.0 233.7 -17.20313 -17.20313 -17.20202 -17.64576 0.0000 0.0000 -0.0081 ******* 3488 0.00008 0.0 231.5 -17.20311 -17.20311 -17.20201 -17.64581 0.0000 0.0000 -0.0082 ******* 3489 0.00008 0.0 229.1 -17.20310 -17.20310 -17.20201 -17.64586 0.0000 0.0000 -0.0082 ******* 3490 0.00008 0.0 226.6 -17.20308 -17.20308 -17.20201 -17.64591 0.0000 0.0000 -0.0083 ******* 3491 0.00008 0.0 223.8 -17.20307 -17.20307 -17.20200 -17.64596 0.0000 0.0000 -0.0083 ******* 3492 0.00008 0.0 220.8 -17.20305 -17.20305 -17.20200 -17.64601 0.0000 0.0000 -0.0083 ******* 3493 0.00008 0.0 217.7 -17.20303 -17.20303 -17.20200 -17.64606 0.0000 0.0000 -0.0084 ******* 3494 0.00008 0.0 214.3 -17.20302 -17.20302 -17.20200 -17.64611 0.0000 0.0000 -0.0084 ******* 3495 0.00008 0.0 210.8 -17.20300 -17.20300 -17.20200 -17.64616 0.0000 0.0000 -0.0084 ******* 3496 0.00008 0.0 207.1 -17.20298 -17.20298 -17.20199 -17.64621 0.0000 0.0000 -0.0085 ******* 3497 0.00008 0.0 203.2 -17.20296 -17.20296 -17.20199 -17.64626 0.0000 0.0000 -0.0085 ******* 3498 0.00008 0.0 199.2 -17.20294 -17.20294 -17.20199 -17.64631 0.0000 0.0000 -0.0085 ******* 3499 0.00008 0.0 195.0 -17.20292 -17.20292 -17.20199 -17.64635 0.0000 0.0000 -0.0086 ******* 3500 0.00008 0.0 190.7 -17.20289 -17.20289 -17.20199 -17.64640 0.0000 0.0000 -0.0086 ******* 3501 0.00008 0.0 186.2 -17.20287 -17.20287 -17.20199 -17.64645 0.0000 0.0000 -0.0086 ******* 3502 0.00008 0.0 181.6 -17.20285 -17.20285 -17.20199 -17.64649 0.0000 0.0000 -0.0087 ******* 3503 0.00007 0.0 176.9 -17.20283 -17.20283 -17.20199 -17.64654 0.0000 0.0000 -0.0087 ******* 3504 0.00007 0.0 172.1 -17.20281 -17.20281 -17.20199 -17.64658 0.0000 0.0000 -0.0088 ******* 3505 0.00007 0.0 167.1 -17.20278 -17.20278 -17.20199 -17.64663 0.0000 0.0000 -0.0088 ******* 3506 0.00007 0.0 162.1 -17.20276 -17.20276 -17.20199 -17.64667 0.0000 0.0000 -0.0088 ******* 3507 0.00007 0.0 156.9 -17.20274 -17.20274 -17.20199 -17.64671 0.0000 0.0000 -0.0089 ******* 3508 0.00007 0.0 151.7 -17.20271 -17.20271 -17.20199 -17.64676 0.0000 0.0000 -0.0089 ******* 3509 0.00007 0.0 146.4 -17.20269 -17.20269 -17.20199 -17.64680 0.0000 0.0000 -0.0089 ******* * Physical Quantities at step: 3510 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20267 Hartree a.u. kinetic energy = 7.85033 Hartree a.u. electrostatic energy = -22.94212 Hartree a.u. esr = 0.12134 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41779 Hartree a.u. n-l pseudopotential energy = 4.50830 Hartree a.u. exchange-correlation energy = -4.20138 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.58 -11.97 -8.86 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.112931E+01 0.307880E+00 0.115219E+01 H 0.382308E+00 -0.125443E+01 -0.108200E+01 O -0.402796E+00 -0.416869E+00 0.382648E+00 ATOMIC_VELOCITIES H 0.319676E-03 -0.181802E-03 -0.448746E-03 H 0.530875E-03 0.153285E-03 0.193249E-03 O -0.535835E-04 0.179654E-05 0.160960E-04 Forces acting on atoms (au): H -0.962659E-02 0.608839E-02 0.125578E-01 H -0.152805E-01 -0.518092E-02 -0.504366E-02 O 0.149774E-01 -0.422202E-03 -0.445748E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 65.69 0.9503 2 9.62 0.0149 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3510 0.00007 0.0 141.0 -17.20267 -17.20267 -17.20200 -17.64684 0.0000 0.0000 -0.0090 ******* writing restart file: .//cp_91.save restart file written in 0.828 sec. 3511 0.00006 0.0 135.6 -17.20264 -17.20264 -17.20200 -17.64688 0.0000 0.0000 -0.0090 ******* 3512 0.00006 0.0 130.1 -17.20262 -17.20262 -17.20200 -17.64691 0.0000 0.0000 -0.0091 ******* 3513 0.00006 0.0 124.6 -17.20260 -17.20260 -17.20200 -17.64695 0.0000 0.0000 -0.0091 ******* 3514 0.00006 0.0 119.1 -17.20257 -17.20257 -17.20201 -17.64699 0.0000 0.0000 -0.0091 ******* 3515 0.00006 0.0 113.6 -17.20255 -17.20255 -17.20201 -17.64702 0.0000 0.0000 -0.0092 ******* 3516 0.00006 0.0 108.1 -17.20253 -17.20253 -17.20201 -17.64706 0.0000 0.0000 -0.0092 ******* 3517 0.00005 0.0 102.6 -17.20250 -17.20250 -17.20202 -17.64709 0.0000 0.0000 -0.0093 ******* 3518 0.00005 0.0 97.1 -17.20248 -17.20248 -17.20202 -17.64712 0.0000 0.0000 -0.0093 ******* 3519 0.00005 0.0 91.6 -17.20246 -17.20246 -17.20203 -17.64715 0.0000 0.0000 -0.0094 ******* 3520 0.00005 0.0 86.3 -17.20244 -17.20244 -17.20203 -17.64719 0.0000 0.0000 -0.0094 ******* 3521 0.00005 0.0 80.9 -17.20242 -17.20242 -17.20203 -17.64721 0.0000 0.0000 -0.0094 ******* 3522 0.00004 0.0 75.6 -17.20240 -17.20240 -17.20204 -17.64724 0.0000 0.0000 -0.0095 ******* 3523 0.00004 0.0 70.5 -17.20238 -17.20238 -17.20204 -17.64727 0.0000 0.0000 -0.0095 ******* 3524 0.00004 0.0 65.4 -17.20236 -17.20236 -17.20205 -17.64729 0.0000 0.0000 -0.0096 ******* 3525 0.00004 0.0 60.4 -17.20234 -17.20234 -17.20206 -17.64732 0.0000 0.0000 -0.0096 ******* 3526 0.00004 0.0 55.5 -17.20233 -17.20233 -17.20206 -17.64734 0.0000 0.0000 -0.0097 ******* 3527 0.00004 0.0 50.8 -17.20231 -17.20231 -17.20207 -17.64736 0.0000 0.0000 -0.0097 ******* 3528 0.00003 0.0 46.2 -17.20229 -17.20229 -17.20207 -17.64739 0.0000 0.0000 -0.0097 ******* 3529 0.00003 0.0 41.8 -17.20228 -17.20228 -17.20208 -17.64741 0.0000 0.0000 -0.0098 ******* 3530 0.00003 0.0 37.6 -17.20226 -17.20226 -17.20208 -17.64742 0.0000 0.0000 -0.0098 ******* 3531 0.00003 0.0 33.5 -17.20225 -17.20225 -17.20209 -17.64744 0.0000 0.0000 -0.0099 ******* 3532 0.00003 0.0 29.6 -17.20224 -17.20224 -17.20210 -17.64746 0.0000 0.0000 -0.0099 ******* 3533 0.00002 0.0 25.9 -17.20223 -17.20223 -17.20210 -17.64747 0.0000 0.0000 -0.0100 ******* 3534 0.00002 0.0 22.5 -17.20221 -17.20221 -17.20211 -17.64749 0.0000 0.0000 -0.0100 ******* 3535 0.00002 0.0 19.3 -17.20221 -17.20221 -17.20211 -17.64750 0.0000 0.0000 -0.0101 ******* 3536 0.00002 0.0 16.3 -17.20220 -17.20220 -17.20212 -17.64751 0.0000 0.0000 -0.0101 ******* 3537 0.00002 0.0 13.6 -17.20219 -17.20219 -17.20212 -17.64753 0.0000 0.0000 -0.0102 ******* 3538 0.00002 0.0 11.1 -17.20218 -17.20218 -17.20213 -17.64754 0.0000 0.0000 -0.0102 ******* 3539 0.00001 0.0 8.9 -17.20218 -17.20218 -17.20214 -17.64755 0.0000 0.0000 -0.0103 ******* * Physical Quantities at step: 3540 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20217 Hartree a.u. kinetic energy = 7.84828 Hartree a.u. electrostatic energy = -22.94068 Hartree a.u. esr = 0.11989 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41452 Hartree a.u. n-l pseudopotential energy = 4.50464 Hartree a.u. exchange-correlation energy = -4.19990 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.59 -11.85 -8.96 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.114761E+01 0.300118E+00 0.112589E+01 H 0.413389E+00 -0.124813E+01 -0.107049E+01 O -0.405907E+00 -0.416777E+00 0.383580E+00 ATOMIC_VELOCITIES H 0.636983E-04 0.282244E-04 -0.104568E-03 H 0.121943E-03 -0.288876E-04 0.504244E-04 O -0.116952E-04 0.417853E-07 0.341099E-05 Forces acting on atoms (au): H -0.800295E-02 0.483932E-02 0.108000E-01 H -0.130499E-01 -0.403963E-02 -0.442135E-02 O 0.181293E-01 -0.755372E-03 -0.568228E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 3.29 0.9794 2 0.46 0.0153 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3540 0.00001 0.0 7.0 -17.20217 -17.20217 -17.20214 -17.64755 0.0000 0.0000 -0.0103 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. in while: event_index 12 ======================================== EMPLOY RULES: CURRENT_NFI= 3541 event_index= 12 event_step== 3541 ======================================== RULE EVENT: isave 50 RULE EVENT: iprint 50 RULE EVENT: ion_dynamics NONE RULE EVENT: ion_temperature NOT_CONTROLLED in while after: event_index 13 3541 0.00001 0.0 0.0 -17.20213 -17.20213 -17.20213 -17.20212 0.0000 0.0000 -0.0104 ******* 3542 0.00001 0.0 0.0 -17.20213 -17.20213 -17.20213 -17.20212 0.0000 0.0000 -0.0104 ******* 3543 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20213 0.0000 0.0000 -0.0104 ******* 3544 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20213 0.0000 0.0000 -0.0104 ******* 3545 0.00001 0.0 0.0 -17.20214 -17.20214 -17.20214 -17.20214 0.0000 0.0000 -0.0104 ******* 3546 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20214 0.0000 0.0000 -0.0104 ******* 3547 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20214 0.0000 0.0000 -0.0104 ******* 3548 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3549 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3550 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3551 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3552 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3553 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3554 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3555 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3556 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3557 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3558 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3559 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3560 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3561 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3562 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3563 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3564 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3565 0.00000 0.0 0.0 -17.20215 -17.20215 -17.20215 -17.20215 0.0000 0.0000 -0.0104 ******* 3566 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20215 0.0000 0.0000 -0.0104 ******* 3567 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20215 0.0000 0.0000 -0.0104 ******* 3568 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3569 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* * Physical Quantities at step: 3570 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20216 Hartree a.u. kinetic energy = 7.84720 Hartree a.u. electrostatic energy = -22.94025 Hartree a.u. esr = 0.11989 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41412 Hartree a.u. n-l pseudopotential energy = 4.50453 Hartree a.u. exchange-correlation energy = -4.19951 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.60 -11.86 -8.97 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.114778E+01 0.300216E+00 0.112560E+01 H 0.413729E+00 -0.124823E+01 -0.107035E+01 O -0.405940E+00 -0.416777E+00 0.383589E+00 ATOMIC_VELOCITIES H 0.522209E-04 0.370553E-04 -0.900147E-04 H 0.103989E-03 -0.364113E-04 0.448201E-04 O -0.104862E-04 -0.306203E-07 0.300122E-05 Forces acting on atoms (au): H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.9797 2 0.00 0.0153 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3570 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* writing restart file: .//cp_91.save restart file written in 0.852 sec. 3571 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3572 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3573 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3574 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3575 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3576 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3577 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3578 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3579 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3580 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3581 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3582 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3583 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3584 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3585 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3586 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3587 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3588 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3589 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* 3590 0.00000 0.0 0.0 -17.20216 -17.20216 -17.20216 -17.20216 0.0000 0.0000 -0.0104 ******* in while: event_index 13 ======================================== EMPLOY RULES: CURRENT_NFI= 3591 event_index= 13 event_step== 3591 ======================================== RULE EVENT: isave 2000 RULE EVENT: iprint 2000 RULE EVENT: ion_dynamics DAMP RULE EVENT: ion_temperature NOSE in while after: event_index 14 3591 0.00000 0.0 5.7 -17.20220 -17.20220 -17.20217 -17.64760 0.0000 0.0000 -0.0104 ******* 3592 0.00000 0.0 4.8 -17.20219 -17.20219 -17.20217 -17.64760 0.0000 0.0000 -0.0104 ******* 3593 0.00000 0.0 4.1 -17.20219 -17.20219 -17.20217 -17.64760 0.0000 0.0000 -0.0105 ******* 3594 0.00000 0.0 3.5 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0105 ******* 3595 0.00000 0.0 3.2 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0105 ******* 3596 0.00000 0.0 3.1 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0106 ******* 3597 0.00000 0.0 3.3 -17.20218 -17.20218 -17.20217 -17.64760 0.0000 0.0000 -0.0106 ******* 3598 0.00000 0.0 3.8 -17.20218 -17.20218 -17.20216 -17.64760 0.0000 0.0000 -0.0107 ******* 3599 0.00000 0.0 4.6 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0107 ******* * Physical Quantities at step: 3600 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20219 Hartree a.u. kinetic energy = 7.84700 Hartree a.u. electrostatic energy = -22.94094 Hartree a.u. esr = 0.11942 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41316 Hartree a.u. n-l pseudopotential energy = 4.50427 Hartree a.u. exchange-correlation energy = -4.19936 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.58 -11.85 -8.96 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.114819E+01 0.302352E+00 0.112457E+01 H 0.414906E+00 -0.125021E+01 -0.106972E+01 O -0.406039E+00 -0.416788E+00 0.383614E+00 ATOMIC_VELOCITIES H -0.302083E-04 0.122624E-03 0.213507E-04 H -0.282516E-04 -0.110506E-03 0.324555E-06 O 0.368289E-05 -0.763393E-06 -0.136551E-05 Forces acting on atoms (au): H -0.618786E-02 0.364068E-02 0.829355E-02 H -0.101330E-01 -0.298786E-02 -0.329935E-02 O 0.169210E-01 -0.742802E-03 -0.535798E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.84 0.9810 2 0.05 0.0153 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3600 0.00000 0.0 5.7 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0108 ******* writing restart file: .//cp_91.save restart file written in 0.777 sec. 3601 0.00000 0.0 7.2 -17.20219 -17.20219 -17.20216 -17.64760 0.0000 0.0000 -0.0108 ******* 3602 0.00000 0.0 9.1 -17.20220 -17.20220 -17.20216 -17.64760 0.0000 0.0000 -0.0109 ******* 3603 0.00000 0.0 11.4 -17.20221 -17.20221 -17.20216 -17.64760 0.0000 0.0000 -0.0109 ******* 3604 0.00000 0.0 14.1 -17.20222 -17.20222 -17.20215 -17.64760 0.0000 0.0000 -0.0110 ******* 3605 0.00000 0.0 17.2 -17.20223 -17.20223 -17.20215 -17.64760 0.0000 0.0000 -0.0110 ******* 3606 0.00000 0.0 20.8 -17.20224 -17.20224 -17.20214 -17.64760 0.0000 0.0000 -0.0111 ******* 3607 0.00000 0.0 24.8 -17.20225 -17.20225 -17.20214 -17.64760 0.0000 0.0000 -0.0111 ******* 3608 0.00000 0.0 29.3 -17.20227 -17.20227 -17.20213 -17.64761 0.0000 0.0000 -0.0112 ******* 3609 0.00000 0.0 34.3 -17.20228 -17.20228 -17.20212 -17.64761 0.0000 0.0000 -0.0112 ******* 3610 0.00000 0.0 39.8 -17.20230 -17.20230 -17.20211 -17.64761 0.0000 0.0000 -0.0113 ******* 3611 0.00000 0.0 45.8 -17.20232 -17.20232 -17.20210 -17.64761 0.0000 0.0000 -0.0113 ******* 3612 0.00000 0.0 52.3 -17.20233 -17.20233 -17.20209 -17.64761 0.0000 0.0000 -0.0113 ******* 3613 0.00001 0.0 59.3 -17.20235 -17.20235 -17.20207 -17.64761 0.0000 0.0000 -0.0114 ******* 3614 0.00001 0.0 66.9 -17.20237 -17.20237 -17.20206 -17.64762 0.0000 0.0000 -0.0114 ******* 3615 0.00001 0.0 75.0 -17.20239 -17.20239 -17.20204 -17.64762 0.0000 0.0000 -0.0115 ******* 3616 0.00001 0.0 83.7 -17.20241 -17.20241 -17.20202 -17.64763 0.0000 0.0000 -0.0115 ******* 3617 0.00001 0.0 92.9 -17.20244 -17.20244 -17.20200 -17.64763 0.0000 0.0000 -0.0116 ******* 3618 0.00001 0.0 102.7 -17.20246 -17.20246 -17.20197 -17.64764 0.0000 0.0000 -0.0116 ******* 3619 0.00001 0.0 113.1 -17.20248 -17.20248 -17.20194 -17.64765 0.0000 0.0000 -0.0116 ******* 3620 0.00002 0.0 124.1 -17.20251 -17.20251 -17.20192 -17.64765 0.0000 0.0000 -0.0117 ******* 3621 0.00002 0.0 135.6 -17.20253 -17.20253 -17.20188 -17.64766 0.0000 0.0000 -0.0117 ******* 3622 0.00002 0.0 147.8 -17.20255 -17.20255 -17.20185 -17.64768 0.0000 0.0000 -0.0118 ******* 3623 0.00002 0.0 160.6 -17.20258 -17.20258 -17.20181 -17.64769 0.0000 0.0000 -0.0118 ******* 3624 0.00003 0.0 174.0 -17.20260 -17.20260 -17.20178 -17.64770 0.0000 0.0000 -0.0118 ******* 3625 0.00003 0.0 188.0 -17.20263 -17.20263 -17.20173 -17.64772 0.0000 0.0000 -0.0119 ******* 3626 0.00003 0.0 202.6 -17.20265 -17.20265 -17.20169 -17.64774 0.0000 0.0000 -0.0119 ******* 3627 0.00004 0.0 217.8 -17.20267 -17.20267 -17.20164 -17.64776 0.0000 0.0000 -0.0120 ******* 3628 0.00004 0.0 233.7 -17.20270 -17.20270 -17.20159 -17.64778 0.0000 0.0000 -0.0120 ******* 3629 0.00004 0.0 250.2 -17.20272 -17.20272 -17.20153 -17.64780 0.0000 0.0000 -0.0120 ******* * Physical Quantities at step: 3630 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20274 Hartree a.u. kinetic energy = 7.84358 Hartree a.u. electrostatic energy = -22.94273 Hartree a.u. esr = 0.11908 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41090 Hartree a.u. n-l pseudopotential energy = 4.50619 Hartree a.u. exchange-correlation energy = -4.19888 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.53 -11.99 -8.84 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.112733E+01 0.327643E+00 0.114794E+01 H 0.384754E+00 -0.127205E+01 -0.107680E+01 O -0.402826E+00 -0.417005E+00 0.382588E+00 ATOMIC_VELOCITIES H -0.458957E-03 0.448327E-03 0.511814E-03 H -0.671453E-03 -0.380867E-03 -0.153522E-03 O 0.712143E-04 -0.424988E-05 -0.225719E-04 Forces acting on atoms (au): H 0.650764E-03 -0.280073E-02 -0.951744E-03 H 0.884620E-03 0.250739E-02 0.403314E-03 O 0.830611E-02 -0.220933E-03 -0.261571E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 125.05 0.9537 2 17.19 0.0149 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3630 0.00005 0.0 267.3 -17.20274 -17.20274 -17.20147 -17.64783 0.0000 0.0000 -0.0121 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 3631 0.00005 0.0 285.0 -17.20277 -17.20277 -17.20141 -17.64786 0.0000 0.0000 -0.0121 ******* 3632 0.00006 0.0 303.4 -17.20279 -17.20279 -17.20135 -17.64789 0.0000 0.0000 -0.0121 ******* 3633 0.00006 0.0 322.4 -17.20281 -17.20281 -17.20128 -17.64792 0.0000 0.0000 -0.0121 ******* 3634 0.00007 0.0 342.0 -17.20283 -17.20283 -17.20120 -17.64796 0.0000 0.0000 -0.0122 ******* 3635 0.00007 0.0 362.3 -17.20285 -17.20285 -17.20113 -17.64800 0.0000 0.0000 -0.0122 ******* 3636 0.00008 0.0 383.1 -17.20286 -17.20286 -17.20104 -17.64804 0.0000 0.0000 -0.0122 ******* 3637 0.00008 0.0 404.6 -17.20288 -17.20288 -17.20096 -17.64809 0.0000 0.0000 -0.0122 ******* 3638 0.00009 0.0 426.6 -17.20289 -17.20289 -17.20087 -17.64814 0.0000 0.0000 -0.0123 ******* 3639 0.00009 0.0 449.3 -17.20291 -17.20291 -17.20077 -17.64819 0.0000 0.0000 -0.0123 ******* 3640 0.00010 0.0 472.5 -17.20292 -17.20292 -17.20067 -17.64824 0.0000 0.0000 -0.0123 ******* 3641 0.00011 0.0 496.3 -17.20292 -17.20292 -17.20057 -17.64830 0.0000 0.0000 -0.0123 ******* 3642 0.00011 0.0 520.6 -17.20293 -17.20293 -17.20046 -17.64836 0.0000 0.0000 -0.0123 ******* 3643 0.00012 0.0 545.5 -17.20294 -17.20294 -17.20035 -17.64843 0.0000 0.0000 -0.0124 ******* 3644 0.00013 0.0 570.9 -17.20294 -17.20294 -17.20023 -17.64850 0.0000 0.0000 -0.0124 ******* 3645 0.00013 0.0 596.8 -17.20294 -17.20294 -17.20010 -17.64858 0.0000 0.0000 -0.0124 ******* 3646 0.00014 0.0 623.2 -17.20294 -17.20294 -17.19998 -17.64866 0.0000 0.0000 -0.0124 ******* 3647 0.00015 0.0 650.1 -17.20293 -17.20293 -17.19984 -17.64874 0.0000 0.0000 -0.0124 ******* 3648 0.00016 0.0 677.3 -17.20292 -17.20292 -17.19970 -17.64883 0.0000 0.0000 -0.0124 ******* 3649 0.00016 0.0 705.0 -17.20291 -17.20291 -17.19956 -17.64893 0.0000 0.0000 -0.0124 ******* 3650 0.00017 0.0 733.1 -17.20290 -17.20290 -17.19941 -17.64903 0.0000 0.0000 -0.0124 ******* 3651 0.00018 0.0 761.5 -17.20288 -17.20288 -17.19926 -17.64913 0.0000 0.0000 -0.0124 ******* 3652 0.00019 0.0 790.2 -17.20285 -17.20285 -17.19910 -17.64924 0.0000 0.0000 -0.0124 ******* 3653 0.00020 0.0 819.2 -17.20283 -17.20283 -17.19894 -17.64935 0.0000 0.0000 -0.0124 ******* 3654 0.00021 0.0 848.4 -17.20280 -17.20280 -17.19877 -17.64947 0.0000 0.0000 -0.0124 ******* 3655 0.00022 0.0 877.8 -17.20277 -17.20277 -17.19860 -17.64959 0.0000 0.0000 -0.0124 ******* 3656 0.00022 0.0 907.4 -17.20273 -17.20273 -17.19842 -17.64972 0.0000 0.0000 -0.0124 ******* 3657 0.00023 0.0 937.1 -17.20269 -17.20269 -17.19824 -17.64986 0.0000 0.0000 -0.0124 ******* 3658 0.00024 0.0 966.8 -17.20264 -17.20264 -17.19805 -17.65000 0.0000 0.0000 -0.0124 ******* 3659 0.00025 0.0 996.6 -17.20259 -17.20259 -17.19786 -17.65014 0.0000 0.0000 -0.0124 ******* * Physical Quantities at step: 3660 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20253 Hartree a.u. kinetic energy = 7.84281 Hartree a.u. electrostatic energy = -22.94821 Hartree a.u. esr = 0.12099 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41164 Hartree a.u. n-l pseudopotential energy = 4.51517 Hartree a.u. exchange-correlation energy = -4.20066 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.43 -12.37 -8.49 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.106313E+01 0.383861E+00 0.121642E+01 H 0.292346E+00 -0.131953E+01 -0.109590E+01 O -0.392960E+00 -0.417555E+00 0.379477E+00 ATOMIC_VELOCITIES H -0.967946E-03 0.794719E-03 0.987564E-03 H -0.136708E-02 -0.671143E-03 -0.255328E-03 O 0.147103E-03 -0.778507E-05 -0.461299E-04 Forces acting on atoms (au): H 0.132021E-01 -0.118499E-01 -0.151483E-01 H 0.197392E-01 0.980979E-02 0.460156E-02 O -0.113197E-01 0.104705E-02 0.386463E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 476.59 0.8834 2 73.15 0.0136 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3660 0.00026 0.0 1026.3 -17.20253 -17.20253 -17.19766 -17.65029 0.0000 0.0000 -0.0124 ******* writing restart file: .//cp_91.save restart file written in 0.823 sec. 3661 0.00027 0.0 1056.0 -17.20247 -17.20247 -17.19746 -17.65045 0.0000 0.0000 -0.0124 ******* 3662 0.00028 0.0 1085.5 -17.20241 -17.20241 -17.19725 -17.65061 0.0000 0.0000 -0.0124 ******* 3663 0.00029 0.0 1114.8 -17.20234 -17.20234 -17.19704 -17.65078 0.0000 0.0000 -0.0123 ******* 3664 0.00030 0.0 1143.8 -17.20226 -17.20226 -17.19683 -17.65095 0.0000 0.0000 -0.0123 ******* 3665 0.00031 0.0 1172.6 -17.20218 -17.20218 -17.19661 -17.65113 0.0000 0.0000 -0.0123 ******* 3666 0.00032 0.0 1200.9 -17.20209 -17.20209 -17.19639 -17.65132 0.0000 0.0000 -0.0123 ******* 3667 0.00033 0.0 1228.8 -17.20200 -17.20200 -17.19617 -17.65151 0.0000 0.0000 -0.0122 ******* 3668 0.00034 0.0 1256.2 -17.20191 -17.20191 -17.19594 -17.65171 0.0000 0.0000 -0.0122 ******* 3669 0.00035 0.0 1283.0 -17.20181 -17.20181 -17.19571 -17.65191 0.0000 0.0000 -0.0122 ******* 3670 0.00036 0.0 1309.2 -17.20170 -17.20170 -17.19548 -17.65212 0.0000 0.0000 -0.0122 ******* 3671 0.00037 0.0 1334.7 -17.20158 -17.20158 -17.19524 -17.65233 0.0000 0.0000 -0.0121 ******* 3672 0.00038 0.0 1359.4 -17.20147 -17.20147 -17.19501 -17.65255 0.0000 0.0000 -0.0121 ******* 3673 0.00038 0.0 1383.2 -17.20134 -17.20134 -17.19477 -17.65278 0.0000 0.0000 -0.0121 ******* 3674 0.00039 0.0 1406.2 -17.20121 -17.20121 -17.19453 -17.65301 0.0000 0.0000 -0.0120 ******* 3675 0.00040 0.0 1428.2 -17.20107 -17.20107 -17.19429 -17.65324 0.0000 0.0000 -0.0120 ******* 3676 0.00041 0.0 1449.2 -17.20093 -17.20093 -17.19405 -17.65348 0.0000 0.0000 -0.0120 ******* 3677 0.00042 0.0 1469.1 -17.20079 -17.20079 -17.19381 -17.65373 0.0000 0.0000 -0.0119 ******* 3678 0.00043 0.0 1487.8 -17.20063 -17.20063 -17.19357 -17.65398 0.0000 0.0000 -0.0119 ******* 3679 0.00044 0.0 1505.3 -17.20048 -17.20048 -17.19333 -17.65424 0.0000 0.0000 -0.0118 ******* 3680 0.00044 0.0 1521.5 -17.20031 -17.20031 -17.19309 -17.65450 0.0000 0.0000 -0.0118 ******* 3681 0.00045 0.0 1536.4 -17.20015 -17.20015 -17.19285 -17.65477 0.0000 0.0000 -0.0117 ******* 3682 0.00046 0.0 1549.9 -17.19998 -17.19998 -17.19261 -17.65504 0.0000 0.0000 -0.0117 ******* 3683 0.00047 0.0 1562.0 -17.19980 -17.19980 -17.19238 -17.65532 0.0000 0.0000 -0.0117 ******* 3684 0.00047 0.0 1572.6 -17.19961 -17.19961 -17.19214 -17.65560 0.0000 0.0000 -0.0116 ******* 3685 0.00048 0.0 1581.7 -17.19943 -17.19943 -17.19191 -17.65588 0.0000 0.0000 -0.0116 ******* 3686 0.00048 0.0 1589.2 -17.19923 -17.19923 -17.19168 -17.65617 0.0000 0.0000 -0.0115 ******* 3687 0.00049 0.0 1595.2 -17.19904 -17.19904 -17.19146 -17.65646 0.0000 0.0000 -0.0115 ******* 3688 0.00049 0.0 1599.5 -17.19883 -17.19883 -17.19124 -17.65675 0.0000 0.0000 -0.0114 ******* 3689 0.00050 0.0 1602.2 -17.19863 -17.19863 -17.19102 -17.65705 0.0000 0.0000 -0.0114 ******* * Physical Quantities at step: 3690 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19842 Hartree a.u. kinetic energy = 7.84017 Hartree a.u. electrostatic energy = -22.95755 Hartree a.u. esr = 0.12265 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40781 Hartree a.u. n-l pseudopotential energy = 4.52892 Hartree a.u. exchange-correlation energy = -4.20216 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.27 -12.84 -7.97 -6.47 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.957083E+00 0.465433E+00 0.131529E+01 H 0.148461E+00 -0.138876E+01 -0.111700E+01 O -0.377214E+00 -0.418333E+00 0.374578E+00 ATOMIC_VELOCITIES H -0.133638E-02 0.961654E-03 0.111255E-02 H -0.172949E-02 -0.819989E-03 -0.164005E-03 O 0.193146E-03 -0.892467E-05 -0.597570E-04 Forces acting on atoms (au): H 0.258416E-01 -0.205843E-01 -0.276609E-01 H 0.372994E-01 0.172467E-01 0.799193E-02 O -0.335903E-01 0.184953E-02 0.103777E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 738.72 0.8155 2 125.74 0.0120 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3690 0.00050 0.0 1603.2 -17.19842 -17.19842 -17.19080 -17.65735 0.0000 0.0000 -0.0113 ******* writing restart file: .//cp_91.save restart file written in 0.794 sec. 3691 0.00051 0.0 1602.5 -17.19821 -17.19821 -17.19059 -17.65765 0.0000 0.0000 -0.0113 ******* 3692 0.00051 0.0 1600.2 -17.19799 -17.19799 -17.19039 -17.65795 0.0000 0.0000 -0.0112 ******* 3693 0.00051 0.0 1596.1 -17.19777 -17.19777 -17.19019 -17.65826 0.0000 0.0000 -0.0112 ******* 3694 0.00052 0.0 1590.4 -17.19755 -17.19755 -17.18999 -17.65857 0.0000 0.0000 -0.0111 ******* 3695 0.00052 0.0 1583.0 -17.19732 -17.19732 -17.18980 -17.65888 0.0000 0.0000 -0.0111 ******* 3696 0.00052 0.0 1573.9 -17.19709 -17.19709 -17.18962 -17.65919 0.0000 0.0000 -0.0110 ******* 3697 0.00052 0.0 1563.2 -17.19686 -17.19686 -17.18944 -17.65950 0.0000 0.0000 -0.0110 ******* 3698 0.00052 0.0 1550.8 -17.19663 -17.19663 -17.18926 -17.65981 0.0000 0.0000 -0.0109 ******* 3699 0.00052 0.0 1536.8 -17.19639 -17.19639 -17.18909 -17.66013 0.0000 0.0000 -0.0109 ******* 3700 0.00052 0.0 1521.2 -17.19616 -17.19616 -17.18893 -17.66044 0.0000 0.0000 -0.0109 ******* 3701 0.00052 0.0 1504.1 -17.19592 -17.19592 -17.18878 -17.66075 0.0000 0.0000 -0.0108 ******* 3702 0.00052 0.0 1485.5 -17.19568 -17.19568 -17.18863 -17.66106 0.0000 0.0000 -0.0108 ******* 3703 0.00052 0.0 1465.5 -17.19544 -17.19544 -17.18848 -17.66137 0.0000 0.0000 -0.0107 ******* 3704 0.00051 0.0 1444.0 -17.19520 -17.19520 -17.18835 -17.66168 0.0000 0.0000 -0.0107 ******* 3705 0.00051 0.0 1421.2 -17.19497 -17.19497 -17.18821 -17.66199 0.0000 0.0000 -0.0107 ******* 3706 0.00051 0.0 1397.1 -17.19473 -17.19473 -17.18809 -17.66230 0.0000 0.0000 -0.0106 ******* 3707 0.00050 0.0 1371.8 -17.19449 -17.19449 -17.18797 -17.66260 0.0000 0.0000 -0.0106 ******* 3708 0.00050 0.0 1345.4 -17.19425 -17.19425 -17.18786 -17.66290 0.0000 0.0000 -0.0106 ******* 3709 0.00049 0.0 1317.8 -17.19401 -17.19401 -17.18775 -17.66320 0.0000 0.0000 -0.0105 ******* 3710 0.00049 0.0 1289.2 -17.19377 -17.19377 -17.18765 -17.66350 0.0000 0.0000 -0.0105 ******* 3711 0.00048 0.0 1259.6 -17.19354 -17.19354 -17.18756 -17.66379 0.0000 0.0000 -0.0105 ******* 3712 0.00047 0.0 1229.2 -17.19331 -17.19331 -17.18747 -17.66408 0.0000 0.0000 -0.0104 ******* 3713 0.00047 0.0 1198.0 -17.19308 -17.19308 -17.18739 -17.66436 0.0000 0.0000 -0.0104 ******* 3714 0.00046 0.0 1166.0 -17.19285 -17.19285 -17.18731 -17.66464 0.0000 0.0000 -0.0104 ******* 3715 0.00045 0.0 1133.4 -17.19262 -17.19262 -17.18724 -17.66492 0.0000 0.0000 -0.0104 ******* 3716 0.00045 0.0 1100.3 -17.19240 -17.19240 -17.18717 -17.66519 0.0000 0.0000 -0.0103 ******* 3717 0.00044 0.0 1066.6 -17.19218 -17.19218 -17.18711 -17.66546 0.0000 0.0000 -0.0103 ******* 3718 0.00043 0.0 1032.5 -17.19196 -17.19196 -17.18706 -17.66572 0.0000 0.0000 -0.0103 ******* 3719 0.00042 0.0 998.1 -17.19175 -17.19175 -17.18701 -17.66598 0.0000 0.0000 -0.0103 ******* * Physical Quantities at step: 3720 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19154 Hartree a.u. kinetic energy = 7.83734 Hartree a.u. electrostatic energy = -22.96522 Hartree a.u. esr = 0.12578 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40600 Hartree a.u. n-l pseudopotential energy = 4.54542 Hartree a.u. exchange-correlation energy = -4.20308 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.18 -13.26 -7.52 -6.44 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.837655E+00 0.544694E+00 0.139640E+01 H 0.511834E-02 -0.145670E+01 -0.111660E+01 O -0.360660E+00 -0.419046E+00 0.369443E+00 ATOMIC_VELOCITIES H -0.121077E-02 0.741974E-03 0.590823E-03 H -0.131211E-02 -0.642441E-03 0.200602E-03 O 0.158938E-03 -0.627044E-05 -0.498587E-04 Forces acting on atoms (au): H 0.333885E-01 -0.214371E-01 -0.274336E-01 H 0.430174E-01 0.179393E-01 0.416632E-02 O -0.550373E-01 0.241982E-02 0.163519E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 439.06 0.7948 2 85.31 0.0110 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3720 0.00041 0.0 963.4 -17.19154 -17.19154 -17.18697 -17.66623 0.0000 0.0000 -0.0103 ******* writing restart file: .//cp_91.save restart file written in 0.777 sec. 3721 0.00040 0.0 928.6 -17.19134 -17.19134 -17.18693 -17.66648 0.0000 0.0000 -0.0103 ******* 3722 0.00039 0.0 893.6 -17.19114 -17.19114 -17.18689 -17.66672 0.0000 0.0000 -0.0103 ******* 3723 0.00038 0.0 858.6 -17.19094 -17.19094 -17.18686 -17.66696 0.0000 0.0000 -0.0103 ******* 3724 0.00037 0.0 823.7 -17.19075 -17.19075 -17.18683 -17.66718 0.0000 0.0000 -0.0103 ******* 3725 0.00036 0.0 788.9 -17.19056 -17.19056 -17.18681 -17.66741 0.0000 0.0000 -0.0103 ******* 3726 0.00035 0.0 754.3 -17.19037 -17.19037 -17.18679 -17.66763 0.0000 0.0000 -0.0103 ******* 3727 0.00034 0.0 720.0 -17.19020 -17.19020 -17.18678 -17.66784 0.0000 0.0000 -0.0103 ******* 3728 0.00033 0.0 686.0 -17.19002 -17.19002 -17.18676 -17.66804 0.0000 0.0000 -0.0103 ******* 3729 0.00032 0.0 652.4 -17.18985 -17.18985 -17.18675 -17.66824 0.0000 0.0000 -0.0103 ******* 3730 0.00031 0.0 619.3 -17.18969 -17.18969 -17.18675 -17.66843 0.0000 0.0000 -0.0103 ******* 3731 0.00030 0.0 586.8 -17.18953 -17.18953 -17.18675 -17.66861 0.0000 0.0000 -0.0103 ******* 3732 0.00029 0.0 554.9 -17.18938 -17.18938 -17.18675 -17.66879 0.0000 0.0000 -0.0103 ******* 3733 0.00028 0.0 523.7 -17.18924 -17.18924 -17.18675 -17.66897 0.0000 0.0000 -0.0103 ******* 3734 0.00027 0.0 493.2 -17.18910 -17.18910 -17.18676 -17.66913 0.0000 0.0000 -0.0104 ******* 3735 0.00026 0.0 463.6 -17.18897 -17.18897 -17.18676 -17.66929 0.0000 0.0000 -0.0104 ******* 3736 0.00025 0.0 434.8 -17.18884 -17.18884 -17.18677 -17.66945 0.0000 0.0000 -0.0104 ******* 3737 0.00023 0.0 407.1 -17.18872 -17.18872 -17.18678 -17.66959 0.0000 0.0000 -0.0104 ******* 3738 0.00022 0.0 380.3 -17.18860 -17.18860 -17.18680 -17.66973 0.0000 0.0000 -0.0104 ******* 3739 0.00021 0.0 354.6 -17.18850 -17.18850 -17.18681 -17.66987 0.0000 0.0000 -0.0105 ******* 3740 0.00020 0.0 330.1 -17.18840 -17.18840 -17.18683 -17.67000 0.0000 0.0000 -0.0105 ******* 3741 0.00019 0.0 306.9 -17.18830 -17.18830 -17.18685 -17.67012 0.0000 0.0000 -0.0105 ******* 3742 0.00018 0.0 284.9 -17.18822 -17.18822 -17.18686 -17.67024 0.0000 0.0000 -0.0106 ******* 3743 0.00017 0.0 264.3 -17.18814 -17.18814 -17.18688 -17.67035 0.0000 0.0000 -0.0106 ******* 3744 0.00017 0.0 245.1 -17.18806 -17.18806 -17.18690 -17.67045 0.0000 0.0000 -0.0106 ******* 3745 0.00016 0.0 227.5 -17.18800 -17.18800 -17.18692 -17.67055 0.0000 0.0000 -0.0107 ******* 3746 0.00015 0.0 211.4 -17.18794 -17.18794 -17.18694 -17.67064 0.0000 0.0000 -0.0107 ******* 3747 0.00014 0.0 197.1 -17.18789 -17.18789 -17.18695 -17.67073 0.0000 0.0000 -0.0107 ******* 3748 0.00013 0.0 184.4 -17.18785 -17.18785 -17.18697 -17.67082 0.0000 0.0000 -0.0108 ******* 3749 0.00012 0.0 173.7 -17.18781 -17.18781 -17.18699 -17.67089 0.0000 0.0000 -0.0108 ******* * Physical Quantities at step: 3750 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18778 Hartree a.u. kinetic energy = 7.84911 Hartree a.u. electrostatic energy = -22.96838 Hartree a.u. esr = 0.13458 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42224 Hartree a.u. n-l pseudopotential energy = 4.56263 Hartree a.u. exchange-correlation energy = -4.20890 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.23 -13.54 -7.34 -6.47 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.759583E+00 0.595043E+00 0.141140E+01 H -0.650607E-01 -0.150240E+01 -0.108282E+01 O -0.351321E+00 -0.419339E+00 0.366370E+00 ATOMIC_VELOCITIES H -0.405957E-03 0.389538E-03 -0.279935E-03 H -0.136423E-03 -0.398147E-03 0.508368E-03 O 0.341692E-04 0.542373E-06 -0.143910E-04 Forces acting on atoms (au): H 0.321085E-01 -0.137668E-01 -0.134560E-01 H 0.337541E-01 0.109256E-01 -0.672012E-02 O -0.616962E-01 0.283000E-02 0.183868E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 80.31 0.8070 2 4.22 0.0107 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3750 0.00012 0.0 164.8 -17.18778 -17.18778 -17.18700 -17.67097 0.0000 0.0000 -0.0108 ******* writing restart file: .//cp_91.save restart file written in 0.785 sec. 3751 0.00011 0.0 158.0 -17.18776 -17.18776 -17.18701 -17.67104 0.0000 0.0000 -0.0109 ******* 3752 0.00010 0.0 153.4 -17.18775 -17.18775 -17.18702 -17.67110 0.0000 0.0000 -0.0109 ******* 3753 0.00010 0.0 150.9 -17.18775 -17.18775 -17.18703 -17.67116 0.0000 0.0000 -0.0110 ******* 3754 0.00009 0.0 150.8 -17.18775 -17.18775 -17.18703 -17.67122 0.0000 0.0000 -0.0110 ******* 3755 0.00008 0.0 153.1 -17.18776 -17.18776 -17.18703 -17.67127 0.0000 0.0000 -0.0110 ******* 3756 0.00008 0.0 158.0 -17.18778 -17.18778 -17.18703 -17.67132 0.0000 0.0000 -0.0111 ******* 3757 0.00008 0.0 165.5 -17.18781 -17.18781 -17.18702 -17.67137 0.0000 0.0000 -0.0111 ******* 3758 0.00007 0.0 175.9 -17.18784 -17.18784 -17.18701 -17.67142 0.0000 0.0000 -0.0111 ******* 3759 0.00007 0.0 189.2 -17.18789 -17.18789 -17.18699 -17.67146 0.0000 0.0000 -0.0112 ******* 3760 0.00007 0.0 205.5 -17.18794 -17.18794 -17.18697 -17.67150 0.0000 0.0000 -0.0112 ******* 3761 0.00006 0.0 225.0 -17.18800 -17.18800 -17.18693 -17.67154 0.0000 0.0000 -0.0113 ******* 3762 0.00006 0.0 247.9 -17.18807 -17.18807 -17.18690 -17.67158 0.0000 0.0000 -0.0113 ******* 3763 0.00006 0.0 274.3 -17.18815 -17.18815 -17.18685 -17.67161 0.0000 0.0000 -0.0113 ******* 3764 0.00006 0.0 304.3 -17.18824 -17.18824 -17.18679 -17.67165 0.0000 0.0000 -0.0114 ******* 3765 0.00006 0.0 338.1 -17.18833 -17.18833 -17.18673 -17.67169 0.0000 0.0000 -0.0114 ******* 3766 0.00007 0.0 375.8 -17.18844 -17.18844 -17.18665 -17.67173 0.0000 0.0000 -0.0114 ******* 3767 0.00007 0.0 417.7 -17.18855 -17.18855 -17.18656 -17.67176 0.0000 0.0000 -0.0114 ******* 3768 0.00007 0.0 463.8 -17.18867 -17.18867 -17.18647 -17.67181 0.0000 0.0000 -0.0115 ******* 3769 0.00008 0.0 514.3 -17.18880 -17.18880 -17.18635 -17.67185 0.0000 0.0000 -0.0115 ******* 3770 0.00008 0.0 569.4 -17.18893 -17.18893 -17.18623 -17.67190 0.0000 0.0000 -0.0115 ******* 3771 0.00009 0.0 629.3 -17.18908 -17.18908 -17.18609 -17.67195 0.0000 0.0000 -0.0115 ******* 3772 0.00010 0.0 694.1 -17.18923 -17.18923 -17.18593 -17.67200 0.0000 0.0000 -0.0115 ******* 3773 0.00011 0.0 763.9 -17.18939 -17.18939 -17.18576 -17.67206 0.0000 0.0000 -0.0115 ******* 3774 0.00012 0.0 838.8 -17.18956 -17.18956 -17.18558 -17.67212 0.0000 0.0000 -0.0115 ******* 3775 0.00013 0.0 919.1 -17.18974 -17.18974 -17.18537 -17.67219 0.0000 0.0000 -0.0115 ******* 3776 0.00014 0.0 1004.8 -17.18992 -17.18992 -17.18515 -17.67227 0.0000 0.0000 -0.0115 ******* 3777 0.00016 0.0 1095.9 -17.19011 -17.19011 -17.18490 -17.67236 0.0000 0.0000 -0.0115 ******* 3778 0.00018 0.0 1192.7 -17.19031 -17.19031 -17.18464 -17.67245 0.0000 0.0000 -0.0115 ******* 3779 0.00019 0.0 1295.1 -17.19051 -17.19051 -17.18436 -17.67256 0.0000 0.0000 -0.0114 ******* * Physical Quantities at step: 3780 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19072 Hartree a.u. kinetic energy = 7.86462 Hartree a.u. electrostatic energy = -22.97067 Hartree a.u. esr = 0.13808 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.43462 Hartree a.u. n-l pseudopotential energy = 4.56432 Hartree a.u. exchange-correlation energy = -4.21437 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.27 -13.39 -7.47 -6.45 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.786705E+00 0.618096E+00 0.134087E+01 H 0.218024E-02 -0.153426E+01 -0.103184E+01 O -0.357265E+00 -0.418784E+00 0.367601E+00 ATOMIC_VELOCITIES H 0.112161E-02 0.115152E-03 -0.135002E-02 H 0.176403E-02 -0.316673E-03 0.623688E-03 O -0.181791E-03 0.126955E-04 0.457577E-04 Forces acting on atoms (au): H 0.124303E-01 -0.961434E-02 0.204421E-02 H 0.850839E-02 0.927857E-02 -0.921791E-02 O -0.370722E-01 0.128705E-02 0.107330E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 647.43 0.8409 2 108.38 0.0110 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3780 0.00021 0.0 1403.2 -17.19072 -17.19072 -17.18405 -17.67267 0.0000 0.0000 -0.0114 ******* writing restart file: .//cp_91.save restart file written in 0.772 sec. 3781 0.00023 0.0 1517.0 -17.19093 -17.19093 -17.18373 -17.67280 0.0000 0.0000 -0.0114 ******* 3782 0.00026 0.0 1636.4 -17.19115 -17.19115 -17.18338 -17.67294 0.0000 0.0000 -0.0113 ******* 3783 0.00028 0.0 1761.4 -17.19138 -17.19138 -17.18301 -17.67309 0.0000 0.0000 -0.0113 ******* 3784 0.00031 0.0 1891.8 -17.19160 -17.19160 -17.18262 -17.67326 0.0000 0.0000 -0.0112 ******* 3785 0.00033 0.0 2027.5 -17.19184 -17.19184 -17.18221 -17.67344 0.0000 0.0000 -0.0111 ******* 3786 0.00036 0.0 2168.3 -17.19207 -17.19207 -17.18177 -17.67364 0.0000 0.0000 -0.0111 ******* 3787 0.00040 0.0 2313.9 -17.19231 -17.19231 -17.18132 -17.67386 0.0000 0.0000 -0.0110 ******* 3788 0.00043 0.0 2464.0 -17.19255 -17.19255 -17.18084 -17.67410 0.0000 0.0000 -0.0109 ******* 3789 0.00046 0.0 2618.2 -17.19279 -17.19279 -17.18035 -17.67435 0.0000 0.0000 -0.0108 ******* 3790 0.00050 0.0 2776.0 -17.19303 -17.19303 -17.17984 -17.67463 0.0000 0.0000 -0.0107 ******* 3791 0.00054 0.0 2936.9 -17.19327 -17.19327 -17.17932 -17.67493 0.0000 0.0000 -0.0105 ******* 3792 0.00058 0.0 3100.2 -17.19351 -17.19351 -17.17879 -17.67525 0.0000 0.0000 -0.0104 ******* 3793 0.00062 0.0 3265.4 -17.19375 -17.19375 -17.17824 -17.67560 0.0000 0.0000 -0.0103 ******* 3794 0.00067 0.0 3431.7 -17.19399 -17.19399 -17.17768 -17.67597 0.0000 0.0000 -0.0101 ******* 3795 0.00071 0.0 3598.3 -17.19422 -17.19422 -17.17713 -17.67637 0.0000 0.0000 -0.0099 ******* 3796 0.00076 0.0 3764.2 -17.19445 -17.19445 -17.17657 -17.67680 0.0000 0.0000 -0.0098 ******* 3797 0.00081 0.0 3928.6 -17.19467 -17.19467 -17.17601 -17.67725 0.0000 0.0000 -0.0096 ******* 3798 0.00086 0.0 4090.5 -17.19489 -17.19489 -17.17546 -17.67774 0.0000 0.0000 -0.0094 ******* 3799 0.00091 0.0 4248.7 -17.19510 -17.19510 -17.17492 -17.67825 0.0000 0.0000 -0.0092 ******* 3800 0.00096 0.0 4402.3 -17.19531 -17.19531 -17.17440 -17.67880 0.0000 0.0000 -0.0090 ******* 3801 0.00101 0.0 4550.1 -17.19551 -17.19551 -17.17390 -17.67938 0.0000 0.0000 -0.0088 ******* 3802 0.00107 0.0 4691.0 -17.19570 -17.19570 -17.17342 -17.67998 0.0000 0.0000 -0.0085 ******* 3803 0.00112 0.0 4823.9 -17.19589 -17.19589 -17.17297 -17.68062 0.0000 0.0000 -0.0083 ******* 3804 0.00117 0.0 4947.7 -17.19606 -17.19606 -17.17256 -17.68129 0.0000 0.0000 -0.0080 ******* 3805 0.00123 0.0 5061.3 -17.19623 -17.19623 -17.17219 -17.68200 0.0000 0.0000 -0.0078 ******* 3806 0.00128 0.0 5163.8 -17.19639 -17.19639 -17.17186 -17.68273 0.0000 0.0000 -0.0075 ******* 3807 0.00133 0.0 5254.1 -17.19654 -17.19654 -17.17158 -17.68350 0.0000 0.0000 -0.0073 ******* 3808 0.00138 0.0 5331.5 -17.19667 -17.19667 -17.17135 -17.68430 0.0000 0.0000 -0.0070 ******* 3809 0.00143 0.0 5395.1 -17.19680 -17.19680 -17.17118 -17.68512 0.0000 0.0000 -0.0067 ******* * Physical Quantities at step: 3810 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19693 Hartree a.u. kinetic energy = 7.84755 Hartree a.u. electrostatic energy = -22.96518 Hartree a.u. esr = 0.12060 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40409 Hartree a.u. n-l pseudopotential energy = 4.52841 Hartree a.u. exchange-correlation energy = -4.20361 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.22 -12.47 -8.10 -6.39 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.957128E+00 0.604324E+00 0.115956E+01 H 0.254437E+00 -0.154729E+01 -0.959819E+00 O -0.383893E+00 -0.417095E+00 0.374487E+00 ATOMIC_VELOCITIES H 0.234682E-02 -0.501466E-03 -0.257139E-02 H 0.351188E-02 0.150914E-03 0.105203E-02 O -0.369090E-03 0.220843E-04 0.957178E-04 Forces acting on atoms (au): H -0.319836E-01 -0.947721E-02 0.193459E-01 H -0.386024E-01 0.144896E-01 -0.571555E-03 O 0.328510E-01 -0.323401E-02 -0.965007E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2498.27 0.9808 2 447.85 0.0129 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3810 0.00148 0.0 5444.4 -17.19693 -17.19693 -17.17107 -17.68598 0.0000 0.0000 -0.0064 ******* writing restart file: .//cp_91.save restart file written in 0.778 sec. 3811 0.00152 0.0 5478.8 -17.19704 -17.19704 -17.17101 -17.68687 0.0000 0.0000 -0.0062 ******* 3812 0.00156 0.0 5498.0 -17.19714 -17.19714 -17.17103 -17.68778 0.0000 0.0000 -0.0059 ******* 3813 0.00160 0.0 5501.8 -17.19724 -17.19724 -17.17110 -17.68872 0.0000 0.0000 -0.0056 ******* 3814 0.00164 0.0 5490.1 -17.19732 -17.19732 -17.17125 -17.68968 0.0000 0.0000 -0.0053 ******* 3815 0.00167 0.0 5463.0 -17.19740 -17.19740 -17.17145 -17.69067 0.0000 0.0000 -0.0050 ******* 3816 0.00170 0.0 5420.7 -17.19748 -17.19748 -17.17173 -17.69167 0.0000 0.0000 -0.0048 ******* 3817 0.00173 0.0 5363.7 -17.19754 -17.19754 -17.17206 -17.69269 0.0000 0.0000 -0.0045 ******* 3818 0.00175 0.0 5292.4 -17.19760 -17.19760 -17.17246 -17.69373 0.0000 0.0000 -0.0042 ******* 3819 0.00176 0.0 5207.6 -17.19765 -17.19765 -17.17292 -17.69478 0.0000 0.0000 -0.0040 ******* 3820 0.00178 0.0 5109.9 -17.19770 -17.19770 -17.17343 -17.69584 0.0000 0.0000 -0.0037 ******* 3821 0.00179 0.0 5000.4 -17.19774 -17.19774 -17.17399 -17.69691 0.0000 0.0000 -0.0034 ******* 3822 0.00179 0.0 4879.9 -17.19778 -17.19778 -17.17460 -17.69798 0.0000 0.0000 -0.0032 ******* 3823 0.00179 0.0 4749.5 -17.19782 -17.19782 -17.17526 -17.69906 0.0000 0.0000 -0.0029 ******* 3824 0.00178 0.0 4610.3 -17.19785 -17.19785 -17.17595 -17.70013 0.0000 0.0000 -0.0027 ******* 3825 0.00177 0.0 4463.5 -17.19787 -17.19787 -17.17667 -17.70120 0.0000 0.0000 -0.0025 ******* 3826 0.00176 0.0 4310.1 -17.19790 -17.19790 -17.17743 -17.70227 0.0000 0.0000 -0.0023 ******* 3827 0.00174 0.0 4151.3 -17.19792 -17.19792 -17.17820 -17.70333 0.0000 0.0000 -0.0021 ******* 3828 0.00172 0.0 3988.2 -17.19794 -17.19794 -17.17900 -17.70437 0.0000 0.0000 -0.0019 ******* 3829 0.00169 0.0 3822.0 -17.19796 -17.19796 -17.17980 -17.70540 0.0000 0.0000 -0.0017 ******* 3830 0.00166 0.0 3653.6 -17.19797 -17.19797 -17.18061 -17.70642 0.0000 0.0000 -0.0015 ******* 3831 0.00162 0.0 3484.2 -17.19798 -17.19798 -17.18143 -17.70741 0.0000 0.0000 -0.0013 ******* 3832 0.00159 0.0 3314.6 -17.19799 -17.19799 -17.18225 -17.70839 0.0000 0.0000 -0.0012 ******* 3833 0.00155 0.0 3145.7 -17.19800 -17.19800 -17.18306 -17.70934 0.0000 0.0000 -0.0010 ******* 3834 0.00150 0.0 2978.4 -17.19801 -17.19801 -17.18386 -17.71027 0.0000 0.0000 -0.0009 ******* 3835 0.00146 0.0 2813.3 -17.19801 -17.19801 -17.18465 -17.71117 0.0000 0.0000 -0.0008 ******* 3836 0.00141 0.0 2651.2 -17.19801 -17.19801 -17.18542 -17.71205 0.0000 0.0000 -0.0007 ******* 3837 0.00136 0.0 2492.5 -17.19801 -17.19801 -17.18617 -17.71290 0.0000 0.0000 -0.0006 ******* 3838 0.00131 0.0 2337.9 -17.19801 -17.19801 -17.18691 -17.71372 0.0000 0.0000 -0.0005 ******* 3839 0.00126 0.0 2187.7 -17.19801 -17.19801 -17.18762 -17.71451 0.0000 0.0000 -0.0004 ******* * Physical Quantities at step: 3840 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19800 Hartree a.u. kinetic energy = 7.81883 Hartree a.u. electrostatic energy = -22.93914 Hartree a.u. esr = 0.10882 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.38292 Hartree a.u. n-l pseudopotential energy = 4.49325 Hartree a.u. exchange-correlation energy = -4.18802 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.48 -11.60 -9.02 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.111847E+01 0.538839E+00 0.944193E+00 H 0.518781E+00 -0.150569E+01 -0.852908E+00 O -0.410711E+00 -0.415591E+00 0.381319E+00 ATOMIC_VELOCITIES H 0.954734E-03 -0.741491E-03 -0.182685E-02 H 0.189112E-02 0.600653E-03 0.113233E-02 O -0.179285E-03 0.887262E-05 0.437535E-04 Forces acting on atoms (au): H -0.386476E-01 0.908761E-02 0.348300E-01 H -0.534951E-01 -0.342859E-02 -0.103239E-01 O 0.506134E-01 -0.325010E-02 -0.138248E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 968.79 1.2334 2 104.80 0.0164 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3840 0.00121 0.0 2042.4 -17.19800 -17.19800 -17.18830 -17.71526 0.0000 0.0000 -0.0003 ******* writing restart file: .//cp_91.save restart file written in 0.801 sec. 3841 0.00116 0.0 1902.1 -17.19800 -17.19800 -17.18896 -17.71599 0.0000 0.0000 -0.0002 ******* 3842 0.00110 0.0 1767.2 -17.19799 -17.19799 -17.18959 -17.71668 0.0000 0.0000 -0.0002 ******* 3843 0.00105 0.0 1637.8 -17.19797 -17.19797 -17.19019 -17.71734 0.0000 0.0000 -0.0001 ******* 3844 0.00100 0.0 1514.0 -17.19796 -17.19796 -17.19077 -17.71797 0.0000 0.0000 -0.0001 ******* 3845 0.00095 0.0 1396.0 -17.19795 -17.19795 -17.19131 -17.71857 0.0000 0.0000 0.0000 ******* 3846 0.00090 0.0 1283.7 -17.19793 -17.19793 -17.19183 -17.71914 0.0000 0.0000 0.0000 ******* 3847 0.00085 0.0 1177.2 -17.19791 -17.19791 -17.19232 -17.71968 0.0000 0.0000 0.0000 ******* 3848 0.00080 0.0 1076.3 -17.19789 -17.19789 -17.19278 -17.72019 0.0000 0.0000 0.0001 ******* 3849 0.00075 0.0 981.2 -17.19787 -17.19787 -17.19321 -17.72066 0.0000 0.0000 0.0001 ******* 3850 0.00070 0.0 891.6 -17.19785 -17.19785 -17.19361 -17.72111 0.0000 0.0000 0.0001 ******* 3851 0.00066 0.0 807.5 -17.19783 -17.19783 -17.19399 -17.72153 0.0000 0.0000 0.0001 ******* 3852 0.00061 0.0 728.7 -17.19781 -17.19781 -17.19434 -17.72193 0.0000 0.0000 0.0001 ******* 3853 0.00057 0.0 655.2 -17.19778 -17.19778 -17.19467 -17.72229 0.0000 0.0000 0.0001 ******* 3854 0.00053 0.0 586.7 -17.19776 -17.19776 -17.19497 -17.72264 0.0000 0.0000 0.0001 ******* 3855 0.00049 0.0 523.1 -17.19774 -17.19774 -17.19526 -17.72295 0.0000 0.0000 0.0000 ******* 3856 0.00046 0.0 464.2 -17.19772 -17.19772 -17.19551 -17.72325 0.0000 0.0000 0.0000 ******* 3857 0.00042 0.0 409.9 -17.19770 -17.19770 -17.19575 -17.72352 0.0000 0.0000 0.0000 ******* 3858 0.00039 0.0 360.0 -17.19768 -17.19768 -17.19597 -17.72377 0.0000 0.0000 0.0000 ******* 3859 0.00036 0.0 314.4 -17.19766 -17.19766 -17.19617 -17.72401 0.0000 0.0000 0.0000 ******* 3860 0.00033 0.0 272.8 -17.19765 -17.19765 -17.19635 -17.72422 0.0000 0.0000 -0.0001 ******* 3861 0.00030 0.0 235.2 -17.19763 -17.19763 -17.19652 -17.72441 0.0000 0.0000 -0.0001 ******* 3862 0.00027 0.0 201.2 -17.19762 -17.19762 -17.19667 -17.72459 0.0000 0.0000 -0.0001 ******* 3863 0.00025 0.0 170.9 -17.19761 -17.19761 -17.19680 -17.72475 0.0000 0.0000 -0.0002 ******* 3864 0.00022 0.0 143.9 -17.19761 -17.19761 -17.19692 -17.72490 0.0000 0.0000 -0.0002 ******* 3865 0.00020 0.0 120.2 -17.19760 -17.19760 -17.19703 -17.72503 0.0000 0.0000 -0.0003 ******* 3866 0.00018 0.0 99.6 -17.19760 -17.19760 -17.19713 -17.72515 0.0000 0.0000 -0.0003 ******* 3867 0.00016 0.0 81.9 -17.19761 -17.19761 -17.19722 -17.72526 0.0000 0.0000 -0.0003 ******* 3868 0.00014 0.0 67.0 -17.19761 -17.19761 -17.19730 -17.72535 0.0000 0.0000 -0.0004 ******* 3869 0.00013 0.0 54.7 -17.19762 -17.19762 -17.19736 -17.72544 0.0000 0.0000 -0.0004 ******* * Physical Quantities at step: 3870 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19764 Hartree a.u. kinetic energy = 7.83856 Hartree a.u. electrostatic energy = -22.92861 Hartree a.u. esr = 0.11775 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40852 Hartree a.u. n-l pseudopotential energy = 4.49480 Hartree a.u. exchange-correlation energy = -4.19386 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.78 -11.45 -9.40 -6.64 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.114567E+01 0.502707E+00 0.852236E+00 H 0.596068E+00 -0.147338E+01 -0.783571E+00 O -0.417294E+00 -0.415350E+00 0.382744E+00 ATOMIC_VELOCITIES H -0.125105E-03 0.704618E-05 -0.292005E-03 H 0.635345E-04 0.158078E-04 0.355752E-03 O 0.387883E-05 -0.143977E-05 -0.401597E-05 Forces acting on atoms (au): H -0.106283E-01 0.171939E-01 0.256292E-01 H -0.241199E-01 -0.155899E-01 -0.170054E-01 O 0.176710E-01 -0.358330E-03 -0.437065E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 22.42 1.3368 2 0.10 0.0175 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3870 0.00011 0.0 44.9 -17.19764 -17.19764 -17.19742 -17.72551 0.0000 0.0000 -0.0005 ******* writing restart file: .//cp_91.save restart file written in 0.820 sec. 3871 0.00010 0.0 37.5 -17.19766 -17.19766 -17.19748 -17.72558 0.0000 0.0000 -0.0005 ******* 3872 0.00009 0.0 32.3 -17.19768 -17.19768 -17.19752 -17.72564 0.0000 0.0000 -0.0006 ******* 3873 0.00008 0.0 29.2 -17.19770 -17.19770 -17.19756 -17.72569 0.0000 0.0000 -0.0006 ******* 3874 0.00007 0.0 28.1 -17.19773 -17.19773 -17.19760 -17.72573 0.0000 0.0000 -0.0007 ******* 3875 0.00006 0.0 28.7 -17.19776 -17.19776 -17.19763 -17.72577 0.0000 0.0000 -0.0007 ******* 3876 0.00005 0.0 31.1 -17.19780 -17.19780 -17.19765 -17.72581 0.0000 0.0000 -0.0008 ******* 3877 0.00004 0.0 35.0 -17.19784 -17.19784 -17.19767 -17.72584 0.0000 0.0000 -0.0008 ******* 3878 0.00004 0.0 40.5 -17.19788 -17.19788 -17.19769 -17.72586 0.0000 0.0000 -0.0008 ******* 3879 0.00003 0.0 47.2 -17.19793 -17.19793 -17.19771 -17.72588 0.0000 0.0000 -0.0009 ******* 3880 0.00003 0.0 55.2 -17.19798 -17.19798 -17.19772 -17.72590 0.0000 0.0000 -0.0009 ******* 3881 0.00002 0.0 64.3 -17.19804 -17.19804 -17.19773 -17.72592 0.0000 0.0000 -0.0010 ******* 3882 0.00002 0.0 74.4 -17.19810 -17.19810 -17.19774 -17.72593 0.0000 0.0000 -0.0010 ******* 3883 0.00002 0.0 85.5 -17.19816 -17.19816 -17.19775 -17.72595 0.0000 0.0000 -0.0011 ******* 3884 0.00002 0.0 97.3 -17.19822 -17.19822 -17.19776 -17.72596 0.0000 0.0000 -0.0011 ******* 3885 0.00002 0.0 109.9 -17.19829 -17.19829 -17.19777 -17.72597 0.0000 0.0000 -0.0012 ******* 3886 0.00002 0.0 123.1 -17.19836 -17.19836 -17.19778 -17.72598 0.0000 0.0000 -0.0012 ******* 3887 0.00002 0.0 136.8 -17.19844 -17.19844 -17.19779 -17.72599 0.0000 0.0000 -0.0012 ******* 3888 0.00002 0.0 151.0 -17.19851 -17.19851 -17.19780 -17.72601 0.0000 0.0000 -0.0013 ******* 3889 0.00003 0.0 165.5 -17.19859 -17.19859 -17.19781 -17.72602 0.0000 0.0000 -0.0013 ******* 3890 0.00003 0.0 180.2 -17.19867 -17.19867 -17.19782 -17.72603 0.0000 0.0000 -0.0013 ******* 3891 0.00003 0.0 195.2 -17.19876 -17.19876 -17.19783 -17.72605 0.0000 0.0000 -0.0014 ******* 3892 0.00003 0.0 210.3 -17.19884 -17.19884 -17.19784 -17.72607 0.0000 0.0000 -0.0014 ******* 3893 0.00004 0.0 225.5 -17.19893 -17.19893 -17.19786 -17.72609 0.0000 0.0000 -0.0015 ******* 3894 0.00004 0.0 240.6 -17.19902 -17.19902 -17.19787 -17.72611 0.0000 0.0000 -0.0015 ******* 3895 0.00005 0.0 255.6 -17.19911 -17.19911 -17.19789 -17.72614 0.0000 0.0000 -0.0015 ******* 3896 0.00005 0.0 270.6 -17.19920 -17.19920 -17.19791 -17.72616 0.0000 0.0000 -0.0016 ******* 3897 0.00005 0.0 285.3 -17.19929 -17.19929 -17.19793 -17.72619 0.0000 0.0000 -0.0016 ******* 3898 0.00006 0.0 299.8 -17.19938 -17.19938 -17.19796 -17.72623 0.0000 0.0000 -0.0016 ******* 3899 0.00006 0.0 313.9 -17.19947 -17.19947 -17.19798 -17.72626 0.0000 0.0000 -0.0016 ******* * Physical Quantities at step: 3900 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19957 Hartree a.u. kinetic energy = 7.84922 Hartree a.u. electrostatic energy = -22.93757 Hartree a.u. esr = 0.11911 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41206 Hartree a.u. n-l pseudopotential energy = 4.49942 Hartree a.u. exchange-correlation energy = -4.19857 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.66 -11.59 -9.20 -6.57 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.111981E+01 0.534682E+00 0.869143E+00 H 0.564175E+00 -0.150131E+01 -0.782014E+00 O -0.413655E+00 -0.415605E+00 0.381581E+00 ATOMIC_VELOCITIES H -0.412654E-03 0.609142E-03 0.533705E-03 H -0.660643E-03 -0.550339E-03 -0.224623E-03 O 0.676162E-04 -0.370448E-05 -0.194717E-04 Forces acting on atoms (au): H -0.265826E-02 0.407228E-02 0.701538E-02 H -0.625547E-02 -0.391121E-02 -0.508954E-02 O 0.228398E-01 -0.951701E-03 -0.615388E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 156.27 1.3110 2 15.24 0.0169 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3900 0.00007 0.0 327.8 -17.19957 -17.19957 -17.19801 -17.72630 0.0000 0.0000 -0.0017 ******* writing restart file: .//cp_91.save restart file written in 0.830 sec. 3901 0.00007 0.0 341.3 -17.19966 -17.19966 -17.19804 -17.72634 0.0000 0.0000 -0.0017 ******* 3902 0.00008 0.0 354.3 -17.19976 -17.19976 -17.19807 -17.72638 0.0000 0.0000 -0.0017 ******* 3903 0.00008 0.0 366.9 -17.19985 -17.19985 -17.19811 -17.72643 0.0000 0.0000 -0.0018 ******* 3904 0.00009 0.0 379.1 -17.19994 -17.19994 -17.19814 -17.72648 0.0000 0.0000 -0.0018 ******* 3905 0.00009 0.0 390.7 -17.20004 -17.20004 -17.19818 -17.72654 0.0000 0.0000 -0.0018 ******* 3906 0.00010 0.0 401.8 -17.20013 -17.20013 -17.19822 -17.72659 0.0000 0.0000 -0.0018 ******* 3907 0.00010 0.0 412.4 -17.20022 -17.20022 -17.19826 -17.72665 0.0000 0.0000 -0.0019 ******* 3908 0.00011 0.0 422.4 -17.20032 -17.20032 -17.19831 -17.72671 0.0000 0.0000 -0.0019 ******* 3909 0.00011 0.0 431.8 -17.20041 -17.20041 -17.19836 -17.72678 0.0000 0.0000 -0.0019 ******* 3910 0.00012 0.0 440.6 -17.20050 -17.20050 -17.19841 -17.72684 0.0000 0.0000 -0.0019 ******* 3911 0.00012 0.0 448.9 -17.20059 -17.20059 -17.19846 -17.72692 0.0000 0.0000 -0.0019 ******* 3912 0.00013 0.0 456.6 -17.20068 -17.20068 -17.19851 -17.72699 0.0000 0.0000 -0.0020 ******* 3913 0.00013 0.0 463.6 -17.20077 -17.20077 -17.19857 -17.72707 0.0000 0.0000 -0.0020 ******* 3914 0.00014 0.0 470.1 -17.20085 -17.20085 -17.19862 -17.72715 0.0000 0.0000 -0.0020 ******* 3915 0.00014 0.0 475.9 -17.20094 -17.20094 -17.19868 -17.72723 0.0000 0.0000 -0.0020 ******* 3916 0.00014 0.0 481.2 -17.20103 -17.20103 -17.19874 -17.72731 0.0000 0.0000 -0.0020 ******* 3917 0.00015 0.0 485.8 -17.20111 -17.20111 -17.19880 -17.72740 0.0000 0.0000 -0.0021 ******* 3918 0.00015 0.0 489.9 -17.20119 -17.20119 -17.19886 -17.72749 0.0000 0.0000 -0.0021 ******* 3919 0.00015 0.0 493.4 -17.20127 -17.20127 -17.19893 -17.72758 0.0000 0.0000 -0.0021 ******* 3920 0.00016 0.0 496.3 -17.20135 -17.20135 -17.19899 -17.72767 0.0000 0.0000 -0.0021 ******* 3921 0.00016 0.0 498.6 -17.20143 -17.20143 -17.19906 -17.72776 0.0000 0.0000 -0.0021 ******* 3922 0.00016 0.0 500.4 -17.20150 -17.20150 -17.19913 -17.72786 0.0000 0.0000 -0.0022 ******* 3923 0.00016 0.0 501.7 -17.20158 -17.20158 -17.19920 -17.72795 0.0000 0.0000 -0.0022 ******* 3924 0.00017 0.0 502.4 -17.20165 -17.20165 -17.19926 -17.72805 0.0000 0.0000 -0.0022 ******* 3925 0.00017 0.0 502.7 -17.20172 -17.20172 -17.19933 -17.72815 0.0000 0.0000 -0.0022 ******* 3926 0.00017 0.0 502.4 -17.20179 -17.20179 -17.19940 -17.72825 0.0000 0.0000 -0.0022 ******* 3927 0.00017 0.0 501.6 -17.20186 -17.20186 -17.19948 -17.72835 0.0000 0.0000 -0.0022 ******* 3928 0.00017 0.0 500.4 -17.20192 -17.20192 -17.19955 -17.72846 0.0000 0.0000 -0.0023 ******* 3929 0.00017 0.0 498.7 -17.20199 -17.20199 -17.19962 -17.72856 0.0000 0.0000 -0.0023 ******* * Physical Quantities at step: 3930 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20205 Hartree a.u. kinetic energy = 7.83775 Hartree a.u. electrostatic energy = -22.94310 Hartree a.u. esr = 0.11616 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40286 Hartree a.u. n-l pseudopotential energy = 4.50232 Hartree a.u. exchange-correlation energy = -4.19616 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -11.89 -8.88 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107270E+01 0.593837E+00 0.927348E+00 H 0.490533E+00 -0.155427E+01 -0.806337E+00 O -0.406048E+00 -0.415995E+00 0.379446E+00 ATOMIC_VELOCITIES H -0.618160E-03 0.623324E-03 0.670970E-03 H -0.910839E-03 -0.545723E-03 -0.245750E-03 O 0.963248E-04 -0.488877E-05 -0.267883E-04 Forces acting on atoms (au): H 0.980617E-03 -0.660692E-02 -0.502734E-02 H 0.378719E-02 0.639295E-02 0.367406E-02 O 0.135086E-01 -0.840250E-03 -0.393440E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 232.93 1.2469 2 30.76 0.0157 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3930 0.00017 0.0 496.6 -17.20205 -17.20205 -17.19969 -17.72866 0.0000 0.0000 -0.0023 ******* writing restart file: .//cp_91.save restart file written in 0.799 sec. 3931 0.00017 0.0 494.1 -17.20211 -17.20211 -17.19977 -17.72877 0.0000 0.0000 -0.0023 ******* 3932 0.00017 0.0 491.1 -17.20217 -17.20217 -17.19984 -17.72887 0.0000 0.0000 -0.0023 ******* 3933 0.00018 0.0 487.8 -17.20223 -17.20223 -17.19991 -17.72898 0.0000 0.0000 -0.0024 ******* 3934 0.00018 0.0 484.1 -17.20228 -17.20228 -17.19998 -17.72908 0.0000 0.0000 -0.0024 ******* 3935 0.00018 0.0 480.0 -17.20234 -17.20234 -17.20006 -17.72919 0.0000 0.0000 -0.0024 ******* 3936 0.00018 0.0 475.6 -17.20239 -17.20239 -17.20013 -17.72929 0.0000 0.0000 -0.0024 ******* 3937 0.00017 0.0 470.8 -17.20244 -17.20244 -17.20020 -17.72940 0.0000 0.0000 -0.0024 ******* 3938 0.00017 0.0 465.8 -17.20248 -17.20248 -17.20027 -17.72950 0.0000 0.0000 -0.0024 ******* 3939 0.00017 0.0 460.4 -17.20253 -17.20253 -17.20034 -17.72961 0.0000 0.0000 -0.0025 ******* 3940 0.00017 0.0 454.8 -17.20257 -17.20257 -17.20041 -17.72971 0.0000 0.0000 -0.0025 ******* 3941 0.00017 0.0 448.9 -17.20262 -17.20262 -17.20049 -17.72982 0.0000 0.0000 -0.0025 ******* 3942 0.00017 0.0 442.7 -17.20266 -17.20266 -17.20056 -17.72992 0.0000 0.0000 -0.0025 ******* 3943 0.00017 0.0 436.3 -17.20270 -17.20270 -17.20062 -17.73002 0.0000 0.0000 -0.0026 ******* 3944 0.00017 0.0 429.6 -17.20273 -17.20273 -17.20069 -17.73012 0.0000 0.0000 -0.0026 ******* 3945 0.00017 0.0 422.8 -17.20277 -17.20277 -17.20076 -17.73023 0.0000 0.0000 -0.0026 ******* 3946 0.00017 0.0 415.7 -17.20280 -17.20280 -17.20083 -17.73033 0.0000 0.0000 -0.0026 ******* 3947 0.00016 0.0 408.5 -17.20284 -17.20284 -17.20090 -17.73042 0.0000 0.0000 -0.0026 ******* 3948 0.00016 0.0 401.1 -17.20287 -17.20287 -17.20096 -17.73052 0.0000 0.0000 -0.0027 ******* 3949 0.00016 0.0 393.5 -17.20290 -17.20290 -17.20103 -17.73062 0.0000 0.0000 -0.0027 ******* 3950 0.00016 0.0 385.8 -17.20292 -17.20292 -17.20109 -17.73072 0.0000 0.0000 -0.0027 ******* 3951 0.00016 0.0 378.0 -17.20295 -17.20295 -17.20115 -17.73081 0.0000 0.0000 -0.0027 ******* 3952 0.00015 0.0 370.0 -17.20297 -17.20297 -17.20121 -17.73090 0.0000 0.0000 -0.0028 ******* 3953 0.00015 0.0 362.0 -17.20300 -17.20300 -17.20128 -17.73100 0.0000 0.0000 -0.0028 ******* 3954 0.00015 0.0 353.8 -17.20302 -17.20302 -17.20134 -17.73109 0.0000 0.0000 -0.0028 ******* 3955 0.00015 0.0 345.6 -17.20304 -17.20304 -17.20139 -17.73118 0.0000 0.0000 -0.0028 ******* 3956 0.00014 0.0 337.3 -17.20305 -17.20305 -17.20145 -17.73126 0.0000 0.0000 -0.0029 ******* 3957 0.00014 0.0 328.9 -17.20307 -17.20307 -17.20151 -17.73135 0.0000 0.0000 -0.0029 ******* 3958 0.00014 0.0 320.5 -17.20309 -17.20309 -17.20157 -17.73144 0.0000 0.0000 -0.0029 ******* 3959 0.00014 0.0 312.0 -17.20310 -17.20310 -17.20162 -17.73152 0.0000 0.0000 -0.0030 ******* * Physical Quantities at step: 3960 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20311 Hartree a.u. kinetic energy = 7.83819 Hartree a.u. electrostatic energy = -22.94492 Hartree a.u. esr = 0.11939 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40916 Hartree a.u. n-l pseudopotential energy = 4.51099 Hartree a.u. exchange-correlation energy = -4.19821 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.48 -12.24 -8.62 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.101572E+01 0.639296E+00 0.980273E+00 H 0.411914E+00 -0.159273E+01 -0.821417E+00 O -0.397505E+00 -0.416436E+00 0.377062E+00 ATOMIC_VELOCITIES H -0.595248E-03 0.379703E-03 0.482716E-03 H -0.777965E-03 -0.308124E-03 -0.968064E-04 O 0.865105E-04 -0.450936E-05 -0.243118E-04 Forces acting on atoms (au): H 0.753049E-02 -0.705447E-02 -0.757567E-02 H 0.108548E-01 0.610267E-02 0.255605E-02 O -0.713667E-02 0.491601E-03 0.184042E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 139.36 1.1851 2 24.85 0.0146 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3960 0.00013 0.0 303.6 -17.20311 -17.20311 -17.20167 -17.73160 0.0000 0.0000 -0.0030 ******* writing restart file: .//cp_91.save restart file written in 0.795 sec. 3961 0.00013 0.0 295.1 -17.20313 -17.20313 -17.20173 -17.73168 0.0000 0.0000 -0.0030 ******* 3962 0.00013 0.0 286.6 -17.20314 -17.20314 -17.20178 -17.73176 0.0000 0.0000 -0.0030 ******* 3963 0.00013 0.0 278.1 -17.20315 -17.20315 -17.20183 -17.73184 0.0000 0.0000 -0.0031 ******* 3964 0.00012 0.0 269.6 -17.20316 -17.20316 -17.20187 -17.73191 0.0000 0.0000 -0.0031 ******* 3965 0.00012 0.0 261.2 -17.20316 -17.20316 -17.20192 -17.73199 0.0000 0.0000 -0.0031 ******* 3966 0.00012 0.0 252.8 -17.20317 -17.20317 -17.20197 -17.73206 0.0000 0.0000 -0.0032 ******* 3967 0.00011 0.0 244.4 -17.20317 -17.20317 -17.20201 -17.73213 0.0000 0.0000 -0.0032 ******* 3968 0.00011 0.0 236.1 -17.20318 -17.20318 -17.20206 -17.73220 0.0000 0.0000 -0.0032 ******* 3969 0.00011 0.0 227.9 -17.20318 -17.20318 -17.20210 -17.73227 0.0000 0.0000 -0.0033 ******* 3970 0.00011 0.0 219.7 -17.20318 -17.20318 -17.20214 -17.73233 0.0000 0.0000 -0.0033 ******* 3971 0.00010 0.0 211.6 -17.20319 -17.20319 -17.20218 -17.73240 0.0000 0.0000 -0.0033 ******* 3972 0.00010 0.0 203.6 -17.20319 -17.20319 -17.20222 -17.73246 0.0000 0.0000 -0.0034 ******* 3973 0.00010 0.0 195.7 -17.20319 -17.20319 -17.20226 -17.73252 0.0000 0.0000 -0.0034 ******* 3974 0.00009 0.0 187.9 -17.20319 -17.20319 -17.20229 -17.73258 0.0000 0.0000 -0.0035 ******* 3975 0.00009 0.0 180.2 -17.20318 -17.20318 -17.20233 -17.73263 0.0000 0.0000 -0.0035 ******* 3976 0.00009 0.0 172.6 -17.20318 -17.20318 -17.20236 -17.73269 0.0000 0.0000 -0.0035 ******* 3977 0.00009 0.0 165.2 -17.20318 -17.20318 -17.20240 -17.73274 0.0000 0.0000 -0.0036 ******* 3978 0.00008 0.0 157.9 -17.20318 -17.20318 -17.20243 -17.73279 0.0000 0.0000 -0.0036 ******* 3979 0.00008 0.0 150.7 -17.20317 -17.20317 -17.20246 -17.73284 0.0000 0.0000 -0.0036 ******* 3980 0.00008 0.0 143.6 -17.20317 -17.20317 -17.20249 -17.73289 0.0000 0.0000 -0.0037 ******* 3981 0.00007 0.0 136.7 -17.20317 -17.20317 -17.20252 -17.73293 0.0000 0.0000 -0.0037 ******* 3982 0.00007 0.0 130.0 -17.20316 -17.20316 -17.20254 -17.73298 0.0000 0.0000 -0.0038 ******* 3983 0.00007 0.0 123.4 -17.20316 -17.20316 -17.20257 -17.73302 0.0000 0.0000 -0.0038 ******* 3984 0.00007 0.0 117.0 -17.20315 -17.20315 -17.20259 -17.73306 0.0000 0.0000 -0.0038 ******* 3985 0.00006 0.0 110.7 -17.20314 -17.20314 -17.20262 -17.73310 0.0000 0.0000 -0.0039 ******* 3986 0.00006 0.0 104.6 -17.20314 -17.20314 -17.20264 -17.73314 0.0000 0.0000 -0.0039 ******* 3987 0.00006 0.0 98.6 -17.20313 -17.20313 -17.20266 -17.73317 0.0000 0.0000 -0.0040 ******* 3988 0.00006 0.0 92.9 -17.20313 -17.20313 -17.20268 -17.73321 0.0000 0.0000 -0.0040 ******* 3989 0.00005 0.0 87.3 -17.20312 -17.20312 -17.20270 -17.73324 0.0000 0.0000 -0.0041 ******* * Physical Quantities at step: 3990 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20311 Hartree a.u. kinetic energy = 7.84808 Hartree a.u. electrostatic energy = -22.94804 Hartree a.u. esr = 0.12411 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41994 Hartree a.u. n-l pseudopotential energy = 4.51987 Hartree a.u. exchange-correlation energy = -4.20309 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.46 -8.44 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.973379E+00 0.663743E+00 0.101340E+01 H 0.357711E+00 -0.161226E+01 -0.827062E+00 O -0.391423E+00 -0.416746E+00 0.375331E+00 ATOMIC_VELOCITIES H -0.320552E-03 0.175347E-03 0.256899E-03 H -0.407020E-03 -0.140880E-03 -0.443900E-04 O 0.458360E-04 -0.217137E-05 -0.133877E-04 Forces acting on atoms (au): H 0.947465E-02 -0.490103E-02 -0.642414E-02 H 0.118073E-01 0.372927E-02 0.558445E-03 O -0.146234E-01 0.962514E-03 0.392343E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 37.42 1.1467 2 7.01 0.0138 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3990 0.00005 0.0 81.9 -17.20311 -17.20311 -17.20272 -17.73327 0.0000 0.0000 -0.0041 ******* writing restart file: .//cp_91.save restart file written in 0.820 sec. 3991 0.00005 0.0 76.6 -17.20311 -17.20311 -17.20274 -17.73330 0.0000 0.0000 -0.0041 ******* 3992 0.00005 0.0 71.6 -17.20310 -17.20310 -17.20276 -17.73333 0.0000 0.0000 -0.0042 ******* 3993 0.00004 0.0 66.7 -17.20309 -17.20309 -17.20278 -17.73336 0.0000 0.0000 -0.0042 ******* 3994 0.00004 0.0 62.0 -17.20309 -17.20309 -17.20279 -17.73338 0.0000 0.0000 -0.0043 ******* 3995 0.00004 0.0 57.4 -17.20308 -17.20308 -17.20281 -17.73341 0.0000 0.0000 -0.0043 ******* 3996 0.00004 0.0 53.1 -17.20307 -17.20307 -17.20282 -17.73343 0.0000 0.0000 -0.0044 ******* 3997 0.00003 0.0 48.9 -17.20307 -17.20307 -17.20284 -17.73346 0.0000 0.0000 -0.0044 ******* 3998 0.00003 0.0 44.9 -17.20306 -17.20306 -17.20285 -17.73348 0.0000 0.0000 -0.0045 ******* 3999 0.00003 0.0 41.1 -17.20306 -17.20306 -17.20286 -17.73350 0.0000 0.0000 -0.0045 ******* 4000 0.00003 0.0 37.5 -17.20305 -17.20305 -17.20287 -17.73351 0.0000 0.0000 -0.0045 ******* 4001 0.00003 0.0 34.1 -17.20304 -17.20304 -17.20288 -17.73353 0.0000 0.0000 -0.0046 ******* 4002 0.00002 0.0 30.8 -17.20304 -17.20304 -17.20289 -17.73355 0.0000 0.0000 -0.0046 ******* 4003 0.00002 0.0 27.7 -17.20303 -17.20303 -17.20290 -17.73356 0.0000 0.0000 -0.0047 ******* 4004 0.00002 0.0 24.8 -17.20303 -17.20303 -17.20291 -17.73358 0.0000 0.0000 -0.0047 ******* 4005 0.00002 0.0 22.1 -17.20302 -17.20302 -17.20292 -17.73359 0.0000 0.0000 -0.0048 ******* 4006 0.00002 0.0 19.5 -17.20302 -17.20302 -17.20293 -17.73360 0.0000 0.0000 -0.0048 ******* 4007 0.00002 0.0 17.1 -17.20301 -17.20301 -17.20293 -17.73361 0.0000 0.0000 -0.0049 ******* 4008 0.00002 0.0 14.9 -17.20301 -17.20301 -17.20294 -17.73362 0.0000 0.0000 -0.0049 ******* 4009 0.00001 0.0 12.8 -17.20301 -17.20301 -17.20295 -17.73363 0.0000 0.0000 -0.0050 ******* 4010 0.00001 0.0 10.9 -17.20300 -17.20300 -17.20295 -17.73364 0.0000 0.0000 -0.0050 ******* 4011 0.00001 0.0 9.2 -17.20300 -17.20300 -17.20296 -17.73365 0.0000 0.0000 -0.0051 ******* 4012 0.00001 0.0 7.6 -17.20300 -17.20300 -17.20296 -17.73365 0.0000 0.0000 -0.0051 ******* 4013 0.00001 0.0 6.2 -17.20299 -17.20299 -17.20297 -17.73366 0.0000 0.0000 -0.0051 ******* 4014 0.00001 0.0 5.0 -17.20299 -17.20299 -17.20297 -17.73367 0.0000 0.0000 -0.0052 ******* 4015 0.00001 0.0 3.9 -17.20299 -17.20299 -17.20297 -17.73367 0.0000 0.0000 -0.0052 ******* 4016 0.00001 0.0 2.9 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0053 ******* 4017 0.00001 0.0 2.1 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0053 ******* 4018 0.00001 0.0 1.5 -17.20299 -17.20299 -17.20298 -17.73368 0.0000 0.0000 -0.0054 ******* 4019 0.00000 0.0 1.0 -17.20299 -17.20299 -17.20298 -17.73369 0.0000 0.0000 -0.0054 ******* * Physical Quantities at step: 4020 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20299 Hartree a.u. kinetic energy = 7.85196 Hartree a.u. electrostatic energy = -22.95052 Hartree a.u. esr = 0.12517 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42236 Hartree a.u. n-l pseudopotential energy = 4.52282 Hartree a.u. exchange-correlation energy = -4.20489 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.45 -12.51 -8.37 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.958891E+00 0.671778E+00 0.102704E+01 H 0.339108E+00 -0.161908E+01 -0.830218E+00 O -0.389339E+00 -0.416822E+00 0.374670E+00 ATOMIC_VELOCITIES H -0.115710E-04 0.190209E-05 0.474630E-04 H -0.156095E-04 -0.779419E-05 -0.207827E-04 O 0.171234E-05 0.371194E-06 -0.168082E-05 Forces acting on atoms (au): H 0.576478E-02 -0.370236E-02 -0.474109E-02 H 0.757795E-02 0.305166E-02 0.104345E-02 O -0.110841E-01 0.618450E-03 0.286600E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.30 1.1348 2 0.02 0.0136 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4020 0.00000 0.0 0.6 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0055 ******* writing restart file: .//cp_91.save restart file written in 0.831 sec. 4021 0.00000 0.0 0.4 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0055 ******* 4022 0.00000 0.0 0.3 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0056 ******* 4023 0.00000 0.0 0.4 -17.20299 -17.20299 -17.20299 -17.73369 0.0000 0.0000 -0.0056 ******* 4024 0.00000 0.0 0.6 -17.20299 -17.20299 -17.20299 -17.73370 0.0000 0.0000 -0.0057 ******* 4025 0.00000 0.0 0.9 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0057 ******* 4026 0.00000 0.0 1.3 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0058 ******* 4027 0.00000 0.0 1.9 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0058 ******* 4028 0.00000 0.0 2.6 -17.20300 -17.20300 -17.20299 -17.73370 0.0000 0.0000 -0.0059 ******* 4029 0.00000 0.0 3.4 -17.20301 -17.20301 -17.20299 -17.73370 0.0000 0.0000 -0.0059 ******* 4030 0.00000 0.0 4.4 -17.20301 -17.20301 -17.20299 -17.73370 0.0000 0.0000 -0.0060 ******* 4031 0.00000 0.0 5.4 -17.20302 -17.20302 -17.20299 -17.73370 0.0000 0.0000 -0.0060 ******* 4032 0.00000 0.0 6.6 -17.20302 -17.20302 -17.20299 -17.73370 0.0000 0.0000 -0.0061 ******* 4033 0.00000 0.0 7.9 -17.20303 -17.20303 -17.20299 -17.73370 0.0000 0.0000 -0.0061 ******* 4034 0.00000 0.0 9.3 -17.20303 -17.20303 -17.20299 -17.73370 0.0000 0.0000 -0.0062 ******* 4035 0.00000 0.0 10.8 -17.20304 -17.20304 -17.20299 -17.73370 0.0000 0.0000 -0.0062 ******* 4036 0.00000 0.0 12.3 -17.20304 -17.20304 -17.20298 -17.73370 0.0000 0.0000 -0.0062 ******* 4037 0.00000 0.0 14.0 -17.20305 -17.20305 -17.20298 -17.73370 0.0000 0.0000 -0.0063 ******* 4038 0.00000 0.0 15.8 -17.20306 -17.20306 -17.20298 -17.73370 0.0000 0.0000 -0.0063 ******* 4039 0.00000 0.0 17.7 -17.20306 -17.20306 -17.20298 -17.73370 0.0000 0.0000 -0.0064 ******* 4040 0.00000 0.0 19.7 -17.20307 -17.20307 -17.20298 -17.73370 0.0000 0.0000 -0.0064 ******* 4041 0.00000 0.0 21.7 -17.20308 -17.20308 -17.20297 -17.73371 0.0000 0.0000 -0.0065 ******* 4042 0.00000 0.0 23.9 -17.20308 -17.20308 -17.20297 -17.73371 0.0000 0.0000 -0.0065 ******* 4043 0.00000 0.0 26.1 -17.20309 -17.20309 -17.20297 -17.73371 0.0000 0.0000 -0.0066 ******* 4044 0.00000 0.0 28.4 -17.20310 -17.20310 -17.20296 -17.73371 0.0000 0.0000 -0.0066 ******* 4045 0.00000 0.0 30.8 -17.20311 -17.20311 -17.20296 -17.73371 0.0000 0.0000 -0.0067 ******* 4046 0.00000 0.0 33.2 -17.20312 -17.20312 -17.20296 -17.73371 0.0000 0.0000 -0.0067 ******* 4047 0.00001 0.0 35.7 -17.20312 -17.20312 -17.20296 -17.73372 0.0000 0.0000 -0.0068 ******* 4048 0.00001 0.0 38.3 -17.20313 -17.20313 -17.20295 -17.73372 0.0000 0.0000 -0.0068 ******* 4049 0.00001 0.0 40.9 -17.20314 -17.20314 -17.20295 -17.73372 0.0000 0.0000 -0.0069 ******* * Physical Quantities at step: 4050 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20315 Hartree a.u. kinetic energy = 7.85100 Hartree a.u. electrostatic energy = -22.94992 Hartree a.u. esr = 0.12442 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42120 Hartree a.u. n-l pseudopotential energy = 4.52123 Hartree a.u. exchange-correlation energy = -4.20427 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.45 -12.45 -8.41 -6.52 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.968555E+00 0.663724E+00 0.102228E+01 H 0.352411E+00 -0.161292E+01 -0.829567E+00 O -0.390786E+00 -0.416703E+00 0.374929E+00 ATOMIC_VELOCITIES H 0.210851E-03 -0.179445E-03 -0.148334E-03 H 0.295519E-03 0.145218E-03 0.392460E-04 O -0.319006E-04 0.215629E-05 0.687241E-05 Forces acting on atoms (au): H 0.761114E-03 -0.119526E-02 -0.166677E-02 H 0.142071E-02 0.119505E-02 0.894987E-03 O -0.597062E-02 0.330836E-03 0.152421E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 20.17 1.1415 2 3.28 0.0138 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4050 0.00001 0.0 43.6 -17.20315 -17.20315 -17.20294 -17.73373 0.0000 0.0000 -0.0069 ******* writing restart file: .//cp_91.save restart file written in 0.796 sec. 4051 0.00001 0.0 46.4 -17.20316 -17.20316 -17.20294 -17.73373 0.0000 0.0000 -0.0069 ******* 4052 0.00001 0.0 49.2 -17.20317 -17.20317 -17.20294 -17.73374 0.0000 0.0000 -0.0070 ******* 4053 0.00001 0.0 52.0 -17.20318 -17.20318 -17.20293 -17.73374 0.0000 0.0000 -0.0070 ******* 4054 0.00001 0.0 54.9 -17.20319 -17.20319 -17.20293 -17.73375 0.0000 0.0000 -0.0071 ******* 4055 0.00001 0.0 57.8 -17.20320 -17.20320 -17.20292 -17.73375 0.0000 0.0000 -0.0071 ******* 4056 0.00001 0.0 60.8 -17.20321 -17.20321 -17.20292 -17.73376 0.0000 0.0000 -0.0072 ******* 4057 0.00001 0.0 63.8 -17.20322 -17.20322 -17.20291 -17.73377 0.0000 0.0000 -0.0072 ******* 4058 0.00001 0.0 66.8 -17.20323 -17.20323 -17.20291 -17.73377 0.0000 0.0000 -0.0073 ******* 4059 0.00001 0.0 69.9 -17.20324 -17.20324 -17.20290 -17.73378 0.0000 0.0000 -0.0073 ******* 4060 0.00002 0.0 72.9 -17.20325 -17.20325 -17.20290 -17.73379 0.0000 0.0000 -0.0073 ******* 4061 0.00002 0.0 76.0 -17.20325 -17.20325 -17.20289 -17.73380 0.0000 0.0000 -0.0074 ******* 4062 0.00002 0.0 79.1 -17.20326 -17.20326 -17.20289 -17.73381 0.0000 0.0000 -0.0074 ******* 4063 0.00002 0.0 82.2 -17.20327 -17.20327 -17.20288 -17.73382 0.0000 0.0000 -0.0075 ******* 4064 0.00002 0.0 85.3 -17.20328 -17.20328 -17.20288 -17.73383 0.0000 0.0000 -0.0075 ******* 4065 0.00002 0.0 88.4 -17.20329 -17.20329 -17.20287 -17.73384 0.0000 0.0000 -0.0076 ******* 4066 0.00002 0.0 91.4 -17.20330 -17.20330 -17.20286 -17.73386 0.0000 0.0000 -0.0076 ******* 4067 0.00002 0.0 94.5 -17.20331 -17.20331 -17.20286 -17.73387 0.0000 0.0000 -0.0076 ******* 4068 0.00002 0.0 97.6 -17.20331 -17.20331 -17.20285 -17.73388 0.0000 0.0000 -0.0077 ******* 4069 0.00002 0.0 100.6 -17.20332 -17.20332 -17.20284 -17.73390 0.0000 0.0000 -0.0077 ******* 4070 0.00003 0.0 103.6 -17.20333 -17.20333 -17.20284 -17.73391 0.0000 0.0000 -0.0078 ******* 4071 0.00003 0.0 106.6 -17.20334 -17.20334 -17.20283 -17.73393 0.0000 0.0000 -0.0078 ******* 4072 0.00003 0.0 109.6 -17.20334 -17.20334 -17.20282 -17.73394 0.0000 0.0000 -0.0079 ******* 4073 0.00003 0.0 112.5 -17.20335 -17.20335 -17.20282 -17.73396 0.0000 0.0000 -0.0079 ******* 4074 0.00003 0.0 115.4 -17.20336 -17.20336 -17.20281 -17.73397 0.0000 0.0000 -0.0079 ******* 4075 0.00003 0.0 118.2 -17.20336 -17.20336 -17.20280 -17.73399 0.0000 0.0000 -0.0080 ******* 4076 0.00003 0.0 121.0 -17.20337 -17.20337 -17.20279 -17.73401 0.0000 0.0000 -0.0080 ******* 4077 0.00003 0.0 123.7 -17.20337 -17.20337 -17.20278 -17.73403 0.0000 0.0000 -0.0081 ******* 4078 0.00003 0.0 126.4 -17.20338 -17.20338 -17.20278 -17.73405 0.0000 0.0000 -0.0081 ******* 4079 0.00003 0.0 129.0 -17.20338 -17.20338 -17.20277 -17.73407 0.0000 0.0000 -0.0081 ******* * Physical Quantities at step: 4080 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20338 Hartree a.u. kinetic energy = 7.85134 Hartree a.u. electrostatic energy = -22.94739 Hartree a.u. esr = 0.12385 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42135 Hartree a.u. n-l pseudopotential energy = 4.51771 Hartree a.u. exchange-correlation energy = -4.20370 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.32 -8.55 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.994427E+00 0.640881E+00 0.100219E+01 H 0.389261E+00 -0.159408E+01 -0.823475E+00 O -0.394737E+00 -0.416451E+00 0.375811E+00 ATOMIC_VELOCITIES H 0.351006E-03 -0.314320E-03 -0.282254E-03 H 0.503665E-03 0.260977E-03 0.894874E-04 O -0.538431E-04 0.336048E-05 0.121441E-04 Forces acting on atoms (au): H -0.373935E-02 0.294169E-02 0.267244E-02 H -0.509893E-02 -0.237274E-02 -0.671092E-03 O 0.294669E-03 0.507128E-05 -0.623350E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 61.07 1.1618 2 9.39 0.0143 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4080 0.00004 0.0 131.5 -17.20338 -17.20338 -17.20276 -17.73409 0.0000 0.0000 -0.0082 ******* writing restart file: .//cp_91.save restart file written in 0.801 sec. 4081 0.00004 0.0 134.0 -17.20339 -17.20339 -17.20275 -17.73411 0.0000 0.0000 -0.0082 ******* 4082 0.00004 0.0 136.4 -17.20339 -17.20339 -17.20274 -17.73413 0.0000 0.0000 -0.0083 ******* 4083 0.00004 0.0 138.7 -17.20339 -17.20339 -17.20273 -17.73416 0.0000 0.0000 -0.0083 ******* 4084 0.00004 0.0 140.9 -17.20340 -17.20340 -17.20273 -17.73418 0.0000 0.0000 -0.0083 ******* 4085 0.00004 0.0 143.1 -17.20340 -17.20340 -17.20272 -17.73420 0.0000 0.0000 -0.0084 ******* 4086 0.00004 0.0 145.1 -17.20340 -17.20340 -17.20271 -17.73423 0.0000 0.0000 -0.0084 ******* 4087 0.00004 0.0 147.1 -17.20340 -17.20340 -17.20270 -17.73425 0.0000 0.0000 -0.0085 ******* 4088 0.00004 0.0 148.9 -17.20340 -17.20340 -17.20269 -17.73428 0.0000 0.0000 -0.0085 ******* 4089 0.00004 0.0 150.7 -17.20340 -17.20340 -17.20268 -17.73431 0.0000 0.0000 -0.0085 ******* 4090 0.00005 0.0 152.3 -17.20339 -17.20339 -17.20267 -17.73433 0.0000 0.0000 -0.0086 ******* 4091 0.00005 0.0 153.9 -17.20339 -17.20339 -17.20266 -17.73436 0.0000 0.0000 -0.0086 ******* 4092 0.00005 0.0 155.3 -17.20339 -17.20339 -17.20265 -17.73439 0.0000 0.0000 -0.0086 ******* 4093 0.00005 0.0 156.6 -17.20339 -17.20339 -17.20264 -17.73442 0.0000 0.0000 -0.0087 ******* 4094 0.00005 0.0 157.8 -17.20338 -17.20338 -17.20263 -17.73444 0.0000 0.0000 -0.0087 ******* 4095 0.00005 0.0 158.9 -17.20338 -17.20338 -17.20262 -17.73447 0.0000 0.0000 -0.0088 ******* 4096 0.00005 0.0 159.8 -17.20337 -17.20337 -17.20261 -17.73450 0.0000 0.0000 -0.0088 ******* 4097 0.00005 0.0 160.6 -17.20337 -17.20337 -17.20260 -17.73453 0.0000 0.0000 -0.0088 ******* 4098 0.00005 0.0 161.3 -17.20336 -17.20336 -17.20260 -17.73456 0.0000 0.0000 -0.0089 ******* 4099 0.00005 0.0 161.9 -17.20335 -17.20335 -17.20259 -17.73460 0.0000 0.0000 -0.0089 ******* 4100 0.00005 0.0 162.3 -17.20335 -17.20335 -17.20258 -17.73463 0.0000 0.0000 -0.0090 ******* 4101 0.00005 0.0 162.6 -17.20334 -17.20334 -17.20257 -17.73466 0.0000 0.0000 -0.0090 ******* 4102 0.00005 0.0 162.8 -17.20333 -17.20333 -17.20256 -17.73469 0.0000 0.0000 -0.0090 ******* 4103 0.00005 0.0 162.8 -17.20332 -17.20332 -17.20255 -17.73472 0.0000 0.0000 -0.0091 ******* 4104 0.00005 0.0 162.7 -17.20331 -17.20331 -17.20254 -17.73475 0.0000 0.0000 -0.0091 ******* 4105 0.00005 0.0 162.5 -17.20330 -17.20330 -17.20253 -17.73479 0.0000 0.0000 -0.0091 ******* 4106 0.00006 0.0 162.1 -17.20329 -17.20329 -17.20252 -17.73482 0.0000 0.0000 -0.0092 ******* 4107 0.00006 0.0 161.6 -17.20328 -17.20328 -17.20251 -17.73485 0.0000 0.0000 -0.0092 ******* 4108 0.00006 0.0 160.9 -17.20327 -17.20327 -17.20250 -17.73489 0.0000 0.0000 -0.0093 ******* 4109 0.00006 0.0 160.1 -17.20325 -17.20325 -17.20249 -17.73492 0.0000 0.0000 -0.0093 ******* * Physical Quantities at step: 4110 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20324 Hartree a.u. kinetic energy = 7.85144 Hartree a.u. electrostatic energy = -22.94469 Hartree a.u. esr = 0.12254 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41988 Hartree a.u. n-l pseudopotential energy = 4.51256 Hartree a.u. exchange-correlation energy = -4.20268 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.54 -12.12 -8.72 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.102872E+01 0.610275E+00 0.975043E+00 H 0.438521E+00 -0.156871E+01 -0.814917E+00 O -0.400001E+00 -0.416121E+00 0.376982E+00 ATOMIC_VELOCITIES H 0.388715E-03 -0.346616E-03 -0.298062E-03 H 0.558917E-03 0.286670E-03 0.930683E-04 O -0.596995E-04 0.377649E-05 0.129143E-04 Forces acting on atoms (au): H -0.792675E-02 0.650477E-02 0.636148E-02 H -0.110877E-01 -0.534781E-02 -0.184768E-02 O 0.952395E-02 -0.606904E-03 -0.247996E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 73.82 1.1941 2 11.50 0.0150 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4110 0.00006 0.0 159.1 -17.20324 -17.20324 -17.20249 -17.73495 0.0000 0.0000 -0.0093 ******* writing restart file: .//cp_91.save restart file written in 0.846 sec. 4111 0.00006 0.0 158.0 -17.20323 -17.20323 -17.20248 -17.73499 0.0000 0.0000 -0.0094 ******* 4112 0.00006 0.0 156.8 -17.20321 -17.20321 -17.20247 -17.73502 0.0000 0.0000 -0.0094 ******* 4113 0.00006 0.0 155.4 -17.20320 -17.20320 -17.20246 -17.73506 0.0000 0.0000 -0.0095 ******* 4114 0.00006 0.0 153.9 -17.20318 -17.20318 -17.20245 -17.73509 0.0000 0.0000 -0.0095 ******* 4115 0.00006 0.0 152.3 -17.20317 -17.20317 -17.20245 -17.73512 0.0000 0.0000 -0.0095 ******* 4116 0.00006 0.0 150.5 -17.20315 -17.20315 -17.20244 -17.73516 0.0000 0.0000 -0.0096 ******* 4117 0.00006 0.0 148.6 -17.20314 -17.20314 -17.20243 -17.73519 0.0000 0.0000 -0.0096 ******* 4118 0.00006 0.0 146.5 -17.20312 -17.20312 -17.20242 -17.73522 0.0000 0.0000 -0.0096 ******* 4119 0.00006 0.0 144.4 -17.20310 -17.20310 -17.20242 -17.73526 0.0000 0.0000 -0.0097 ******* 4120 0.00006 0.0 142.1 -17.20308 -17.20308 -17.20241 -17.73529 0.0000 0.0000 -0.0097 ******* 4121 0.00005 0.0 139.6 -17.20307 -17.20307 -17.20240 -17.73532 0.0000 0.0000 -0.0098 ******* 4122 0.00005 0.0 137.1 -17.20305 -17.20305 -17.20240 -17.73536 0.0000 0.0000 -0.0098 ******* 4123 0.00005 0.0 134.5 -17.20303 -17.20303 -17.20239 -17.73539 0.0000 0.0000 -0.0098 ******* 4124 0.00005 0.0 131.7 -17.20301 -17.20301 -17.20239 -17.73542 0.0000 0.0000 -0.0099 ******* 4125 0.00005 0.0 128.8 -17.20299 -17.20299 -17.20238 -17.73545 0.0000 0.0000 -0.0099 ******* 4126 0.00005 0.0 125.8 -17.20297 -17.20297 -17.20237 -17.73548 0.0000 0.0000 -0.0100 ******* 4127 0.00005 0.0 122.8 -17.20295 -17.20295 -17.20237 -17.73551 0.0000 0.0000 -0.0100 ******* 4128 0.00005 0.0 119.6 -17.20293 -17.20293 -17.20236 -17.73555 0.0000 0.0000 -0.0100 ******* 4129 0.00005 0.0 116.3 -17.20291 -17.20291 -17.20236 -17.73558 0.0000 0.0000 -0.0101 ******* 4130 0.00005 0.0 113.0 -17.20289 -17.20289 -17.20236 -17.73561 0.0000 0.0000 -0.0101 ******* 4131 0.00005 0.0 109.6 -17.20287 -17.20287 -17.20235 -17.73564 0.0000 0.0000 -0.0102 ******* 4132 0.00005 0.0 106.1 -17.20285 -17.20285 -17.20235 -17.73566 0.0000 0.0000 -0.0102 ******* 4133 0.00005 0.0 102.6 -17.20283 -17.20283 -17.20235 -17.73569 0.0000 0.0000 -0.0103 ******* 4134 0.00005 0.0 99.0 -17.20281 -17.20281 -17.20234 -17.73572 0.0000 0.0000 -0.0103 ******* 4135 0.00004 0.0 95.3 -17.20279 -17.20279 -17.20234 -17.73575 0.0000 0.0000 -0.0103 ******* 4136 0.00004 0.0 91.6 -17.20277 -17.20277 -17.20234 -17.73578 0.0000 0.0000 -0.0104 ******* 4137 0.00004 0.0 87.9 -17.20276 -17.20276 -17.20234 -17.73580 0.0000 0.0000 -0.0104 ******* 4138 0.00004 0.0 84.1 -17.20274 -17.20274 -17.20234 -17.73583 0.0000 0.0000 -0.0105 ******* 4139 0.00004 0.0 80.3 -17.20272 -17.20272 -17.20234 -17.73585 0.0000 0.0000 -0.0105 ******* * Physical Quantities at step: 4140 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20270 Hartree a.u. kinetic energy = 7.84889 Hartree a.u. electrostatic energy = -22.94216 Hartree a.u. esr = 0.12056 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41596 Hartree a.u. n-l pseudopotential energy = 4.50723 Hartree a.u. exchange-correlation energy = -4.20070 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.57 -11.94 -8.87 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105946E+01 0.582033E+00 0.953073E+00 H 0.483130E+00 -0.154536E+01 -0.807923E+00 O -0.404748E+00 -0.415813E+00 0.377926E+00 ATOMIC_VELOCITIES H 0.264444E-03 -0.260528E-03 -0.162837E-03 H 0.392077E-03 0.215561E-03 0.553019E-04 O -0.413599E-04 0.283283E-05 0.677456E-05 Forces acting on atoms (au): H -0.987279E-02 0.810203E-02 0.770006E-02 H -0.138615E-01 -0.665275E-02 -0.224882E-02 O 0.166798E-01 -0.107021E-02 -0.421888E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 35.55 1.2276 2 5.42 0.0157 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4140 0.00004 0.0 76.5 -17.20270 -17.20270 -17.20234 -17.73588 0.0000 0.0000 -0.0106 ******* writing restart file: .//cp_91.save restart file written in 0.809 sec. 4141 0.00004 0.0 72.7 -17.20268 -17.20268 -17.20234 -17.73590 0.0000 0.0000 -0.0106 ******* 4142 0.00004 0.0 68.9 -17.20266 -17.20266 -17.20234 -17.73592 0.0000 0.0000 -0.0106 ******* 4143 0.00004 0.0 65.1 -17.20265 -17.20265 -17.20234 -17.73594 0.0000 0.0000 -0.0107 ******* 4144 0.00003 0.0 61.4 -17.20263 -17.20263 -17.20234 -17.73597 0.0000 0.0000 -0.0107 ******* 4145 0.00003 0.0 57.6 -17.20261 -17.20261 -17.20234 -17.73599 0.0000 0.0000 -0.0108 ******* 4146 0.00003 0.0 53.9 -17.20260 -17.20260 -17.20234 -17.73601 0.0000 0.0000 -0.0108 ******* 4147 0.00003 0.0 50.3 -17.20258 -17.20258 -17.20234 -17.73603 0.0000 0.0000 -0.0109 ******* 4148 0.00003 0.0 46.7 -17.20256 -17.20256 -17.20234 -17.73604 0.0000 0.0000 -0.0109 ******* 4149 0.00003 0.0 43.2 -17.20255 -17.20255 -17.20234 -17.73606 0.0000 0.0000 -0.0110 ******* 4150 0.00003 0.0 39.8 -17.20254 -17.20254 -17.20235 -17.73608 0.0000 0.0000 -0.0110 ******* 4151 0.00003 0.0 36.4 -17.20252 -17.20252 -17.20235 -17.73609 0.0000 0.0000 -0.0110 ******* 4152 0.00002 0.0 33.2 -17.20251 -17.20251 -17.20235 -17.73611 0.0000 0.0000 -0.0111 ******* 4153 0.00002 0.0 30.1 -17.20250 -17.20250 -17.20236 -17.73612 0.0000 0.0000 -0.0111 ******* 4154 0.00002 0.0 27.1 -17.20249 -17.20249 -17.20236 -17.73614 0.0000 0.0000 -0.0112 ******* 4155 0.00002 0.0 24.2 -17.20248 -17.20248 -17.20236 -17.73615 0.0000 0.0000 -0.0112 ******* 4156 0.00002 0.0 21.5 -17.20247 -17.20247 -17.20236 -17.73616 0.0000 0.0000 -0.0113 ******* 4157 0.00002 0.0 18.9 -17.20246 -17.20246 -17.20237 -17.73617 0.0000 0.0000 -0.0113 ******* 4158 0.00002 0.0 16.5 -17.20245 -17.20245 -17.20237 -17.73618 0.0000 0.0000 -0.0114 ******* 4159 0.00001 0.0 14.3 -17.20244 -17.20244 -17.20237 -17.73619 0.0000 0.0000 -0.0114 ******* 4160 0.00001 0.0 12.3 -17.20244 -17.20244 -17.20238 -17.73620 0.0000 0.0000 -0.0115 ******* 4161 0.00001 0.0 10.5 -17.20243 -17.20243 -17.20238 -17.73621 0.0000 0.0000 -0.0115 ******* 4162 0.00001 0.0 8.9 -17.20243 -17.20243 -17.20238 -17.73622 0.0000 0.0000 -0.0116 ******* 4163 0.00001 0.0 7.5 -17.20242 -17.20242 -17.20239 -17.73622 0.0000 0.0000 -0.0116 ******* 4164 0.00001 0.0 6.4 -17.20242 -17.20242 -17.20239 -17.73623 0.0000 0.0000 -0.0117 ******* 4165 0.00001 0.0 5.5 -17.20242 -17.20242 -17.20239 -17.73623 0.0000 0.0000 -0.0117 ******* 4166 0.00001 0.0 5.0 -17.20242 -17.20242 -17.20240 -17.73624 0.0000 0.0000 -0.0117 ******* 4167 0.00001 0.0 4.6 -17.20242 -17.20242 -17.20240 -17.73624 0.0000 0.0000 -0.0118 ******* 4168 0.00001 0.0 4.6 -17.20242 -17.20242 -17.20240 -17.73625 0.0000 0.0000 -0.0118 ******* 4169 0.00000 0.0 4.9 -17.20242 -17.20242 -17.20240 -17.73625 0.0000 0.0000 -0.0119 ******* * Physical Quantities at step: 4170 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20243 Hartree a.u. kinetic energy = 7.84649 Hartree a.u. electrostatic energy = -22.94074 Hartree a.u. esr = 0.11968 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41373 Hartree a.u. n-l pseudopotential energy = 4.50498 Hartree a.u. exchange-correlation energy = -4.19943 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.58 -11.88 -8.94 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.107129E+01 0.567252E+00 0.951032E+00 H 0.502115E+00 -0.153320E+01 -0.806713E+00 O -0.406689E+00 -0.415648E+00 0.377978E+00 ATOMIC_VELOCITIES H -0.264300E-04 -0.455341E-04 0.149374E-03 H -0.605334E-05 0.345370E-04 -0.414981E-04 O 0.204641E-05 0.692799E-06 -0.679601E-05 Forces acting on atoms (au): H -0.689880E-02 0.675639E-02 0.506702E-02 H -0.102024E-01 -0.570508E-02 -0.194759E-02 O 0.156148E-01 -0.975081E-03 -0.357274E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.71 1.2402 2 0.16 0.0160 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4170 0.00000 0.0 5.6 -17.20243 -17.20243 -17.20240 -17.73625 0.0000 0.0000 -0.0119 ******* writing restart file: .//cp_91.save restart file written in 0.819 sec. 4171 0.00000 0.0 6.6 -17.20243 -17.20243 -17.20240 -17.73626 0.0000 0.0000 -0.0120 ******* 4172 0.00000 0.0 7.9 -17.20244 -17.20244 -17.20240 -17.73626 0.0000 0.0000 -0.0120 ******* 4173 0.00000 0.0 9.6 -17.20244 -17.20244 -17.20240 -17.73626 0.0000 0.0000 -0.0121 ******* 4174 0.00000 0.0 11.6 -17.20245 -17.20245 -17.20240 -17.73626 0.0000 0.0000 -0.0121 ******* 4175 0.00000 0.0 14.1 -17.20246 -17.20246 -17.20239 -17.73626 0.0000 0.0000 -0.0122 ******* 4176 0.00000 0.0 17.0 -17.20247 -17.20247 -17.20239 -17.73627 0.0000 0.0000 -0.0122 ******* 4177 0.00000 0.0 20.3 -17.20248 -17.20248 -17.20238 -17.73627 0.0000 0.0000 -0.0123 ******* 4178 0.00000 0.0 24.1 -17.20249 -17.20249 -17.20238 -17.73627 0.0000 0.0000 -0.0123 ******* 4179 0.00000 0.0 28.3 -17.20250 -17.20250 -17.20237 -17.73627 0.0000 0.0000 -0.0124 ******* 4180 0.00000 0.0 33.0 -17.20252 -17.20252 -17.20236 -17.73627 0.0000 0.0000 -0.0124 ******* 4181 0.00000 0.0 38.2 -17.20253 -17.20253 -17.20235 -17.73627 0.0000 0.0000 -0.0125 ******* 4182 0.00000 0.0 43.9 -17.20255 -17.20255 -17.20234 -17.73627 0.0000 0.0000 -0.0125 ******* 4183 0.00000 0.0 50.1 -17.20256 -17.20256 -17.20232 -17.73628 0.0000 0.0000 -0.0125 ******* 4184 0.00001 0.0 56.9 -17.20258 -17.20258 -17.20231 -17.73628 0.0000 0.0000 -0.0126 ******* 4185 0.00001 0.0 64.2 -17.20260 -17.20260 -17.20229 -17.73628 0.0000 0.0000 -0.0126 ******* 4186 0.00001 0.0 72.1 -17.20261 -17.20261 -17.20227 -17.73629 0.0000 0.0000 -0.0127 ******* 4187 0.00001 0.0 80.6 -17.20263 -17.20263 -17.20225 -17.73629 0.0000 0.0000 -0.0127 ******* 4188 0.00001 0.0 89.6 -17.20265 -17.20265 -17.20223 -17.73630 0.0000 0.0000 -0.0128 ******* 4189 0.00001 0.0 99.3 -17.20267 -17.20267 -17.20220 -17.73630 0.0000 0.0000 -0.0128 ******* 4190 0.00001 0.0 109.7 -17.20269 -17.20269 -17.20217 -17.73631 0.0000 0.0000 -0.0128 ******* 4191 0.00002 0.0 120.7 -17.20271 -17.20271 -17.20214 -17.73632 0.0000 0.0000 -0.0129 ******* 4192 0.00002 0.0 132.3 -17.20273 -17.20273 -17.20210 -17.73633 0.0000 0.0000 -0.0129 ******* 4193 0.00002 0.0 144.7 -17.20275 -17.20275 -17.20207 -17.73634 0.0000 0.0000 -0.0130 ******* 4194 0.00002 0.0 157.7 -17.20277 -17.20277 -17.20202 -17.73635 0.0000 0.0000 -0.0130 ******* 4195 0.00003 0.0 171.5 -17.20279 -17.20279 -17.20198 -17.73636 0.0000 0.0000 -0.0130 ******* 4196 0.00003 0.0 186.0 -17.20282 -17.20282 -17.20193 -17.73638 0.0000 0.0000 -0.0131 ******* 4197 0.00003 0.0 201.2 -17.20284 -17.20284 -17.20188 -17.73640 0.0000 0.0000 -0.0131 ******* 4198 0.00004 0.0 217.2 -17.20286 -17.20286 -17.20182 -17.73642 0.0000 0.0000 -0.0132 ******* 4199 0.00004 0.0 234.0 -17.20288 -17.20288 -17.20176 -17.73644 0.0000 0.0000 -0.0132 ******* * Physical Quantities at step: 4200 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20290 Hartree a.u. kinetic energy = 7.84581 Hartree a.u. electrostatic energy = -22.94269 Hartree a.u. esr = 0.12023 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41382 Hartree a.u. n-l pseudopotential energy = 4.50772 Hartree a.u. exchange-correlation energy = -4.19991 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.54 -12.02 -8.82 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.105054E+01 0.577569E+00 0.986026E+00 H 0.476094E+00 -0.154271E+01 -0.818027E+00 O -0.403742E+00 -0.415698E+00 0.376486E+00 ATOMIC_VELOCITIES H -0.459230E-03 0.290641E-03 0.662699E-03 H -0.603653E-03 -0.262301E-03 -0.223268E-03 O 0.669601E-04 -0.178539E-05 -0.276836E-04 Forces acting on atoms (au): H 0.124489E-02 0.540845E-03 -0.376272E-02 H 0.107660E-02 -0.547404E-03 0.809090E-03 O 0.658479E-02 -0.506601E-03 -0.634330E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 117.75 1.2113 2 16.13 0.0157 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4200 0.00004 0.0 251.6 -17.20290 -17.20290 -17.20170 -17.73646 0.0000 0.0000 -0.0132 ******* writing restart file: .//cp_91.save restart file written in 0.814 sec. 4201 0.00005 0.0 270.0 -17.20291 -17.20291 -17.20163 -17.73649 0.0000 0.0000 -0.0133 ******* 4202 0.00005 0.0 289.2 -17.20293 -17.20293 -17.20156 -17.73652 0.0000 0.0000 -0.0133 ******* 4203 0.00006 0.0 309.3 -17.20295 -17.20295 -17.20148 -17.73655 0.0000 0.0000 -0.0133 ******* 4204 0.00006 0.0 330.1 -17.20297 -17.20297 -17.20140 -17.73658 0.0000 0.0000 -0.0133 ******* 4205 0.00007 0.0 351.9 -17.20298 -17.20298 -17.20131 -17.73662 0.0000 0.0000 -0.0134 ******* 4206 0.00007 0.0 374.5 -17.20299 -17.20299 -17.20122 -17.73666 0.0000 0.0000 -0.0134 ******* 4207 0.00008 0.0 397.9 -17.20301 -17.20301 -17.20112 -17.73670 0.0000 0.0000 -0.0134 ******* 4208 0.00008 0.0 422.3 -17.20302 -17.20302 -17.20101 -17.73675 0.0000 0.0000 -0.0134 ******* 4209 0.00009 0.0 447.5 -17.20303 -17.20303 -17.20090 -17.73679 0.0000 0.0000 -0.0135 ******* 4210 0.00010 0.0 473.7 -17.20303 -17.20303 -17.20078 -17.73685 0.0000 0.0000 -0.0135 ******* 4211 0.00010 0.0 500.7 -17.20304 -17.20304 -17.20066 -17.73690 0.0000 0.0000 -0.0135 ******* 4212 0.00011 0.0 528.6 -17.20304 -17.20304 -17.20053 -17.73697 0.0000 0.0000 -0.0135 ******* 4213 0.00012 0.0 557.4 -17.20304 -17.20304 -17.20039 -17.73703 0.0000 0.0000 -0.0135 ******* 4214 0.00012 0.0 587.1 -17.20304 -17.20304 -17.20025 -17.73710 0.0000 0.0000 -0.0136 ******* 4215 0.00013 0.0 617.7 -17.20303 -17.20303 -17.20010 -17.73718 0.0000 0.0000 -0.0136 ******* 4216 0.00014 0.0 649.1 -17.20302 -17.20302 -17.19994 -17.73725 0.0000 0.0000 -0.0136 ******* 4217 0.00015 0.0 681.5 -17.20301 -17.20301 -17.19977 -17.73734 0.0000 0.0000 -0.0136 ******* 4218 0.00016 0.0 714.7 -17.20299 -17.20299 -17.19960 -17.73743 0.0000 0.0000 -0.0136 ******* 4219 0.00016 0.0 748.7 -17.20298 -17.20298 -17.19942 -17.73752 0.0000 0.0000 -0.0136 ******* 4220 0.00017 0.0 783.6 -17.20295 -17.20295 -17.19923 -17.73762 0.0000 0.0000 -0.0136 ******* 4221 0.00018 0.0 819.3 -17.20292 -17.20292 -17.19903 -17.73772 0.0000 0.0000 -0.0136 ******* 4222 0.00019 0.0 855.7 -17.20289 -17.20289 -17.19883 -17.73783 0.0000 0.0000 -0.0136 ******* 4223 0.00020 0.0 893.0 -17.20286 -17.20286 -17.19862 -17.73795 0.0000 0.0000 -0.0136 ******* 4224 0.00021 0.0 930.9 -17.20282 -17.20282 -17.19839 -17.73807 0.0000 0.0000 -0.0136 ******* 4225 0.00022 0.0 969.5 -17.20277 -17.20277 -17.19817 -17.73820 0.0000 0.0000 -0.0136 ******* 4226 0.00023 0.0 1008.8 -17.20272 -17.20272 -17.19793 -17.73833 0.0000 0.0000 -0.0136 ******* 4227 0.00025 0.0 1048.7 -17.20266 -17.20266 -17.19768 -17.73847 0.0000 0.0000 -0.0135 ******* 4228 0.00026 0.0 1089.2 -17.20260 -17.20260 -17.19743 -17.73862 0.0000 0.0000 -0.0135 ******* 4229 0.00027 0.0 1130.2 -17.20254 -17.20254 -17.19717 -17.73878 0.0000 0.0000 -0.0135 ******* * Physical Quantities at step: 4230 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20246 Hartree a.u. kinetic energy = 7.84313 Hartree a.u. electrostatic energy = -22.94937 Hartree a.u. esr = 0.12082 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41105 Hartree a.u. n-l pseudopotential energy = 4.51572 Hartree a.u. exchange-correlation energy = -4.20090 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.41 -12.38 -8.46 -6.51 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.983666E+00 0.619924E+00 0.107541E+01 H 0.388627E+00 -0.158128E+01 -0.847802E+00 O -0.394019E+00 -0.415937E+00 0.372731E+00 ATOMIC_VELOCITIES H -0.105328E-02 0.629413E-03 0.133552E-02 H -0.135319E-02 -0.580488E-03 -0.428897E-03 O 0.151604E-03 -0.308221E-05 -0.571157E-04 Forces acting on atoms (au): H 0.139593E-01 -0.107516E-01 -0.197678E-01 H 0.194076E-01 0.926166E-02 0.700027E-02 O -0.958729E-02 0.316581E-03 0.473211E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 545.53 1.1408 2 80.61 0.0145 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4230 0.00028 0.0 1171.7 -17.20246 -17.20246 -17.19690 -17.73894 0.0000 0.0000 -0.0135 ******* writing restart file: .//cp_91.save restart file written in 0.805 sec. 4231 0.00029 0.0 1213.5 -17.20238 -17.20238 -17.19662 -17.73911 0.0000 0.0000 -0.0135 ******* 4232 0.00030 0.0 1255.7 -17.20230 -17.20230 -17.19633 -17.73928 0.0000 0.0000 -0.0134 ******* 4233 0.00032 0.0 1298.2 -17.20221 -17.20221 -17.19604 -17.73946 0.0000 0.0000 -0.0134 ******* 4234 0.00033 0.0 1340.9 -17.20211 -17.20211 -17.19574 -17.73965 0.0000 0.0000 -0.0134 ******* 4235 0.00034 0.0 1383.6 -17.20200 -17.20200 -17.19543 -17.73985 0.0000 0.0000 -0.0134 ******* 4236 0.00036 0.0 1426.5 -17.20189 -17.20189 -17.19512 -17.74006 0.0000 0.0000 -0.0133 ******* 4237 0.00037 0.0 1469.3 -17.20177 -17.20177 -17.19479 -17.74027 0.0000 0.0000 -0.0133 ******* 4238 0.00038 0.0 1511.9 -17.20165 -17.20165 -17.19446 -17.74049 0.0000 0.0000 -0.0132 ******* 4239 0.00040 0.0 1554.3 -17.20151 -17.20151 -17.19413 -17.74072 0.0000 0.0000 -0.0132 ******* 4240 0.00041 0.0 1596.4 -17.20137 -17.20137 -17.19379 -17.74096 0.0000 0.0000 -0.0131 ******* 4241 0.00042 0.0 1638.1 -17.20122 -17.20122 -17.19344 -17.74120 0.0000 0.0000 -0.0131 ******* 4242 0.00044 0.0 1679.2 -17.20107 -17.20107 -17.19309 -17.74146 0.0000 0.0000 -0.0130 ******* 4243 0.00045 0.0 1719.7 -17.20091 -17.20091 -17.19274 -17.74172 0.0000 0.0000 -0.0130 ******* 4244 0.00046 0.0 1759.5 -17.20073 -17.20073 -17.19238 -17.74199 0.0000 0.0000 -0.0129 ******* 4245 0.00048 0.0 1798.3 -17.20056 -17.20056 -17.19201 -17.74227 0.0000 0.0000 -0.0129 ******* 4246 0.00049 0.0 1836.3 -17.20037 -17.20037 -17.19165 -17.74255 0.0000 0.0000 -0.0128 ******* 4247 0.00050 0.0 1873.1 -17.20018 -17.20018 -17.19128 -17.74284 0.0000 0.0000 -0.0128 ******* 4248 0.00052 0.0 1908.7 -17.19997 -17.19997 -17.19091 -17.74315 0.0000 0.0000 -0.0127 ******* 4249 0.00053 0.0 1943.0 -17.19977 -17.19977 -17.19054 -17.74346 0.0000 0.0000 -0.0126 ******* 4250 0.00054 0.0 1975.9 -17.19955 -17.19955 -17.19016 -17.74377 0.0000 0.0000 -0.0125 ******* 4251 0.00055 0.0 2007.2 -17.19933 -17.19933 -17.18979 -17.74410 0.0000 0.0000 -0.0125 ******* 4252 0.00057 0.0 2036.9 -17.19909 -17.19909 -17.18942 -17.74443 0.0000 0.0000 -0.0124 ******* 4253 0.00058 0.0 2064.8 -17.19886 -17.19886 -17.18905 -17.74477 0.0000 0.0000 -0.0123 ******* 4254 0.00059 0.0 2090.8 -17.19861 -17.19861 -17.18868 -17.74512 0.0000 0.0000 -0.0123 ******* 4255 0.00060 0.0 2114.9 -17.19836 -17.19836 -17.18831 -17.74547 0.0000 0.0000 -0.0122 ******* 4256 0.00061 0.0 2136.9 -17.19810 -17.19810 -17.18795 -17.74583 0.0000 0.0000 -0.0121 ******* 4257 0.00062 0.0 2156.8 -17.19784 -17.19784 -17.18759 -17.74620 0.0000 0.0000 -0.0120 ******* 4258 0.00063 0.0 2174.4 -17.19757 -17.19757 -17.18724 -17.74658 0.0000 0.0000 -0.0119 ******* 4259 0.00064 0.0 2189.7 -17.19729 -17.19729 -17.18689 -17.74696 0.0000 0.0000 -0.0118 ******* * Physical Quantities at step: 4260 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19701 Hartree a.u. kinetic energy = 7.83551 Hartree a.u. electrostatic energy = -22.95943 Hartree a.u. esr = 0.12102 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40180 Hartree a.u. n-l pseudopotential energy = 4.52935 Hartree a.u. exchange-correlation energy = -4.20065 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.22 -12.88 -7.88 -6.45 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.860532E+00 0.680149E+00 0.122081E+01 H 0.238065E+00 -0.163927E+01 -0.889385E+00 O -0.376777E+00 -0.416078E+00 0.366191E+00 ATOMIC_VELOCITIES H -0.163727E-02 0.607873E-03 0.180421E-02 H -0.189358E-02 -0.633799E-03 -0.439446E-03 O 0.222439E-03 0.163330E-05 -0.859780E-04 Forces acting on atoms (au): H 0.295392E-01 -0.204197E-01 -0.368866E-01 H 0.394817E-01 0.174831E-01 0.123635E-01 O -0.353569E-01 0.191575E-02 0.135241E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1014.03 1.0697 2 174.61 0.0131 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4260 0.00065 0.0 2202.7 -17.19701 -17.19701 -17.18655 -17.74735 0.0000 0.0000 -0.0118 ******* writing restart file: .//cp_91.save restart file written in 0.776 sec. 4261 0.00066 0.0 2213.1 -17.19672 -17.19672 -17.18621 -17.74774 0.0000 0.0000 -0.0117 ******* 4262 0.00067 0.0 2221.1 -17.19643 -17.19643 -17.18588 -17.74813 0.0000 0.0000 -0.0116 ******* 4263 0.00068 0.0 2226.6 -17.19613 -17.19613 -17.18556 -17.74854 0.0000 0.0000 -0.0115 ******* 4264 0.00068 0.0 2229.4 -17.19583 -17.19583 -17.18524 -17.74894 0.0000 0.0000 -0.0114 ******* 4265 0.00069 0.0 2229.7 -17.19553 -17.19553 -17.18494 -17.74935 0.0000 0.0000 -0.0113 ******* 4266 0.00070 0.0 2227.3 -17.19522 -17.19522 -17.18464 -17.74977 0.0000 0.0000 -0.0113 ******* 4267 0.00070 0.0 2222.3 -17.19491 -17.19491 -17.18435 -17.75019 0.0000 0.0000 -0.0112 ******* 4268 0.00071 0.0 2214.7 -17.19460 -17.19460 -17.18408 -17.75061 0.0000 0.0000 -0.0111 ******* 4269 0.00071 0.0 2204.4 -17.19428 -17.19428 -17.18381 -17.75103 0.0000 0.0000 -0.0110 ******* 4270 0.00071 0.0 2191.6 -17.19396 -17.19396 -17.18355 -17.75146 0.0000 0.0000 -0.0109 ******* 4271 0.00071 0.0 2176.3 -17.19364 -17.19364 -17.18330 -17.75189 0.0000 0.0000 -0.0108 ******* 4272 0.00072 0.0 2158.4 -17.19332 -17.19332 -17.18307 -17.75231 0.0000 0.0000 -0.0107 ******* 4273 0.00072 0.0 2138.1 -17.19300 -17.19300 -17.18284 -17.75274 0.0000 0.0000 -0.0107 ******* 4274 0.00072 0.0 2115.5 -17.19268 -17.19268 -17.18263 -17.75317 0.0000 0.0000 -0.0106 ******* 4275 0.00072 0.0 2090.5 -17.19235 -17.19235 -17.18242 -17.75360 0.0000 0.0000 -0.0105 ******* 4276 0.00071 0.0 2063.3 -17.19203 -17.19203 -17.18223 -17.75403 0.0000 0.0000 -0.0104 ******* 4277 0.00071 0.0 2034.0 -17.19171 -17.19171 -17.18205 -17.75446 0.0000 0.0000 -0.0104 ******* 4278 0.00071 0.0 2002.7 -17.19139 -17.19139 -17.18188 -17.75489 0.0000 0.0000 -0.0103 ******* 4279 0.00070 0.0 1969.4 -17.19108 -17.19108 -17.18172 -17.75531 0.0000 0.0000 -0.0102 ******* 4280 0.00070 0.0 1934.3 -17.19076 -17.19076 -17.18157 -17.75574 0.0000 0.0000 -0.0101 ******* 4281 0.00069 0.0 1897.6 -17.19045 -17.19045 -17.18144 -17.75616 0.0000 0.0000 -0.0101 ******* 4282 0.00069 0.0 1859.2 -17.19014 -17.19014 -17.18131 -17.75657 0.0000 0.0000 -0.0100 ******* 4283 0.00068 0.0 1819.4 -17.18983 -17.18983 -17.18119 -17.75699 0.0000 0.0000 -0.0100 ******* 4284 0.00067 0.0 1778.3 -17.18953 -17.18953 -17.18108 -17.75739 0.0000 0.0000 -0.0099 ******* 4285 0.00067 0.0 1735.9 -17.18923 -17.18923 -17.18099 -17.75780 0.0000 0.0000 -0.0098 ******* 4286 0.00066 0.0 1692.5 -17.18894 -17.18894 -17.18090 -17.75820 0.0000 0.0000 -0.0098 ******* 4287 0.00065 0.0 1648.2 -17.18865 -17.18865 -17.18082 -17.75859 0.0000 0.0000 -0.0097 ******* 4288 0.00064 0.0 1603.1 -17.18836 -17.18836 -17.18075 -17.75898 0.0000 0.0000 -0.0097 ******* 4289 0.00063 0.0 1557.3 -17.18808 -17.18808 -17.18069 -17.75936 0.0000 0.0000 -0.0096 ******* * Physical Quantities at step: 4290 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18781 Hartree a.u. kinetic energy = 7.83134 Hartree a.u. electrostatic energy = -22.96786 Hartree a.u. esr = 0.12472 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.39888 Hartree a.u. n-l pseudopotential energy = 4.54886 Hartree a.u. exchange-correlation energy = -4.20126 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.12 -13.37 -7.37 -6.43 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.708745E+00 0.709173E+00 0.137618E+01 H 0.774800E-01 -0.168147E+01 -0.916479E+00 O -0.357098E+00 -0.415248E+00 0.358110E+00 ATOMIC_VELOCITIES H -0.157946E-02 -0.481891E-04 0.152125E-02 H -0.148333E-02 -0.255924E-03 -0.126394E-03 O 0.192952E-03 0.191587E-04 -0.878741E-04 Forces acting on atoms (au): H 0.401285E-01 -0.165259E-01 -0.395967E-01 H 0.470309E-01 0.140165E-01 0.943996E-02 O -0.631292E-01 0.291715E-02 0.203784E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 685.93 1.0562 2 139.13 0.0126 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4290 0.00062 0.0 1511.0 -17.18781 -17.18781 -17.18063 -17.75974 0.0000 0.0000 -0.0096 ******* writing restart file: .//cp_91.save restart file written in 0.795 sec. 4291 0.00061 0.0 1464.3 -17.18754 -17.18754 -17.18059 -17.76011 0.0000 0.0000 -0.0095 ******* 4292 0.00059 0.0 1417.3 -17.18728 -17.18728 -17.18055 -17.76048 0.0000 0.0000 -0.0095 ******* 4293 0.00058 0.0 1370.2 -17.18702 -17.18702 -17.18051 -17.76083 0.0000 0.0000 -0.0095 ******* 4294 0.00057 0.0 1323.1 -17.18677 -17.18677 -17.18049 -17.76118 0.0000 0.0000 -0.0094 ******* 4295 0.00056 0.0 1276.0 -17.18653 -17.18653 -17.18047 -17.76152 0.0000 0.0000 -0.0094 ******* 4296 0.00054 0.0 1229.2 -17.18629 -17.18629 -17.18045 -17.76186 0.0000 0.0000 -0.0094 ******* 4297 0.00053 0.0 1182.8 -17.18606 -17.18606 -17.18045 -17.76218 0.0000 0.0000 -0.0094 ******* 4298 0.00052 0.0 1136.8 -17.18584 -17.18584 -17.18044 -17.76250 0.0000 0.0000 -0.0093 ******* 4299 0.00050 0.0 1091.4 -17.18563 -17.18563 -17.18044 -17.76281 0.0000 0.0000 -0.0093 ******* 4300 0.00049 0.0 1046.7 -17.18542 -17.18542 -17.18045 -17.76311 0.0000 0.0000 -0.0093 ******* 4301 0.00048 0.0 1002.8 -17.18522 -17.18522 -17.18045 -17.76341 0.0000 0.0000 -0.0093 ******* 4302 0.00046 0.0 959.7 -17.18503 -17.18503 -17.18047 -17.76369 0.0000 0.0000 -0.0093 ******* 4303 0.00045 0.0 917.7 -17.18484 -17.18484 -17.18048 -17.76397 0.0000 0.0000 -0.0093 ******* 4304 0.00043 0.0 876.7 -17.18466 -17.18466 -17.18050 -17.76424 0.0000 0.0000 -0.0093 ******* 4305 0.00042 0.0 836.8 -17.18450 -17.18450 -17.18052 -17.76450 0.0000 0.0000 -0.0093 ******* 4306 0.00041 0.0 798.3 -17.18433 -17.18433 -17.18054 -17.76475 0.0000 0.0000 -0.0093 ******* 4307 0.00039 0.0 761.0 -17.18418 -17.18418 -17.18057 -17.76500 0.0000 0.0000 -0.0093 ******* 4308 0.00038 0.0 725.2 -17.18404 -17.18404 -17.18059 -17.76523 0.0000 0.0000 -0.0093 ******* 4309 0.00037 0.0 691.0 -17.18390 -17.18390 -17.18062 -17.76546 0.0000 0.0000 -0.0093 ******* 4310 0.00035 0.0 658.2 -17.18377 -17.18377 -17.18065 -17.76568 0.0000 0.0000 -0.0093 ******* 4311 0.00034 0.0 627.2 -17.18366 -17.18366 -17.18068 -17.76589 0.0000 0.0000 -0.0093 ******* 4312 0.00033 0.0 597.9 -17.18355 -17.18355 -17.18071 -17.76609 0.0000 0.0000 -0.0093 ******* 4313 0.00031 0.0 570.4 -17.18344 -17.18344 -17.18073 -17.76629 0.0000 0.0000 -0.0093 ******* 4314 0.00030 0.0 544.9 -17.18335 -17.18335 -17.18076 -17.76648 0.0000 0.0000 -0.0093 ******* 4315 0.00029 0.0 521.3 -17.18327 -17.18327 -17.18079 -17.76666 0.0000 0.0000 -0.0093 ******* 4316 0.00028 0.0 499.7 -17.18319 -17.18319 -17.18082 -17.76683 0.0000 0.0000 -0.0094 ******* 4317 0.00027 0.0 480.3 -17.18312 -17.18312 -17.18084 -17.76700 0.0000 0.0000 -0.0094 ******* 4318 0.00026 0.0 463.1 -17.18306 -17.18306 -17.18087 -17.76716 0.0000 0.0000 -0.0094 ******* 4319 0.00025 0.0 448.2 -17.18302 -17.18302 -17.18089 -17.76731 0.0000 0.0000 -0.0094 ******* * Physical Quantities at step: 4320 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18297 Hartree a.u. kinetic energy = 7.84665 Hartree a.u. electrostatic energy = -22.97191 Hartree a.u. esr = 0.13581 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41938 Hartree a.u. n-l pseudopotential energy = 4.57032 Hartree a.u. exchange-correlation energy = -4.20864 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.19 -13.69 -7.17 -6.46 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.603978E+00 0.666479E+00 0.148536E+01 H -0.122339E-02 -0.168695E+01 -0.912809E+00 O -0.345539E+00 -0.412213E+00 0.351000E+00 ATOMIC_VELOCITIES H -0.612709E-03 -0.886786E-03 0.934739E-03 H -0.155706E-03 0.779653E-04 0.175246E-03 O 0.484091E-04 0.509546E-04 -0.699275E-04 Forces acting on atoms (au): H 0.385473E-01 -0.568261E-03 -0.257259E-01 H 0.362575E-01 0.176211E-02 0.540018E-03 O -0.697966E-01 0.214969E-02 0.164938E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 202.75 1.0954 2 30.18 0.0134 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4320 0.00024 0.0 435.7 -17.18297 -17.18297 -17.18090 -17.76746 0.0000 0.0000 -0.0094 ******* writing restart file: .//cp_91.save restart file written in 0.813 sec. 4321 0.00023 0.0 425.6 -17.18294 -17.18294 -17.18092 -17.76760 0.0000 0.0000 -0.0095 ******* 4322 0.00022 0.0 418.0 -17.18292 -17.18292 -17.18094 -17.76774 0.0000 0.0000 -0.0095 ******* 4323 0.00021 0.0 413.1 -17.18291 -17.18291 -17.18095 -17.76787 0.0000 0.0000 -0.0095 ******* 4324 0.00020 0.0 410.9 -17.18290 -17.18290 -17.18095 -17.76800 0.0000 0.0000 -0.0095 ******* 4325 0.00020 0.0 411.5 -17.18291 -17.18291 -17.18096 -17.76812 0.0000 0.0000 -0.0096 ******* 4326 0.00019 0.0 415.1 -17.18292 -17.18292 -17.18095 -17.76824 0.0000 0.0000 -0.0096 ******* 4327 0.00018 0.0 421.6 -17.18295 -17.18295 -17.18095 -17.76835 0.0000 0.0000 -0.0096 ******* 4328 0.00018 0.0 431.2 -17.18298 -17.18298 -17.18093 -17.76846 0.0000 0.0000 -0.0096 ******* 4329 0.00017 0.0 444.0 -17.18303 -17.18303 -17.18092 -17.76857 0.0000 0.0000 -0.0096 ******* 4330 0.00017 0.0 460.1 -17.18308 -17.18308 -17.18089 -17.76867 0.0000 0.0000 -0.0097 ******* 4331 0.00017 0.0 479.6 -17.18314 -17.18314 -17.18086 -17.76877 0.0000 0.0000 -0.0097 ******* 4332 0.00017 0.0 502.6 -17.18321 -17.18321 -17.18083 -17.76887 0.0000 0.0000 -0.0097 ******* 4333 0.00016 0.0 529.2 -17.18329 -17.18329 -17.18078 -17.76897 0.0000 0.0000 -0.0097 ******* 4334 0.00016 0.0 559.6 -17.18339 -17.18339 -17.18073 -17.76907 0.0000 0.0000 -0.0097 ******* 4335 0.00016 0.0 593.7 -17.18349 -17.18349 -17.18067 -17.76917 0.0000 0.0000 -0.0097 ******* 4336 0.00017 0.0 631.8 -17.18360 -17.18360 -17.18060 -17.76927 0.0000 0.0000 -0.0098 ******* 4337 0.00017 0.0 673.9 -17.18372 -17.18372 -17.18052 -17.76937 0.0000 0.0000 -0.0098 ******* 4338 0.00017 0.0 720.1 -17.18385 -17.18385 -17.18043 -17.76947 0.0000 0.0000 -0.0098 ******* 4339 0.00018 0.0 770.5 -17.18399 -17.18399 -17.18033 -17.76957 0.0000 0.0000 -0.0098 ******* 4340 0.00018 0.0 825.2 -17.18413 -17.18413 -17.18021 -17.76967 0.0000 0.0000 -0.0098 ******* 4341 0.00019 0.0 884.2 -17.18429 -17.18429 -17.18009 -17.76978 0.0000 0.0000 -0.0098 ******* 4342 0.00020 0.0 947.7 -17.18446 -17.18446 -17.17996 -17.76990 0.0000 0.0000 -0.0098 ******* 4343 0.00021 0.0 1015.6 -17.18464 -17.18464 -17.17981 -17.77001 0.0000 0.0000 -0.0098 ******* 4344 0.00022 0.0 1088.1 -17.18482 -17.18482 -17.17965 -17.77014 0.0000 0.0000 -0.0097 ******* 4345 0.00023 0.0 1165.2 -17.18502 -17.18502 -17.17948 -17.77027 0.0000 0.0000 -0.0097 ******* 4346 0.00024 0.0 1246.8 -17.18522 -17.18522 -17.17930 -17.77040 0.0000 0.0000 -0.0097 ******* 4347 0.00026 0.0 1333.0 -17.18543 -17.18543 -17.17910 -17.77055 0.0000 0.0000 -0.0097 ******* 4348 0.00027 0.0 1423.7 -17.18565 -17.18565 -17.17889 -17.77070 0.0000 0.0000 -0.0096 ******* 4349 0.00029 0.0 1518.9 -17.18588 -17.18588 -17.17867 -17.77086 0.0000 0.0000 -0.0096 ******* * Physical Quantities at step: 4350 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18612 Hartree a.u. kinetic energy = 7.86486 Hartree a.u. electrostatic energy = -22.97556 Hartree a.u. esr = 0.14028 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.43388 Hartree a.u. n-l pseudopotential energy = 4.57383 Hartree a.u. exchange-correlation energy = -4.21536 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.22 -13.56 -7.29 -6.43 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.619149E+00 0.549878E+00 0.155479E+01 H 0.660787E-01 -0.167829E+01 -0.888596E+00 O -0.350735E+00 -0.405413E+00 0.345101E+00 ATOMIC_VELOCITIES H 0.103002E-02 -0.174223E-02 0.635893E-03 H 0.172953E-02 0.861157E-04 0.387250E-03 O -0.173848E-03 0.104333E-03 -0.644566E-04 Forces acting on atoms (au): H 0.178428E-01 0.106113E-01 -0.178302E-01 H 0.109519E-01 -0.116416E-02 -0.427823E-04 O -0.429940E-01 0.157516E-03 0.953029E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 739.73 1.1930 2 138.96 0.0158 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4350 0.00031 0.0 1618.4 -17.18612 -17.18612 -17.17843 -17.77103 0.0000 0.0000 -0.0095 ******* writing restart file: .//cp_91.save restart file written in 0.819 sec. 4351 0.00033 0.0 1722.3 -17.18636 -17.18636 -17.17818 -17.77122 0.0000 0.0000 -0.0095 ******* 4352 0.00035 0.0 1830.2 -17.18661 -17.18661 -17.17792 -17.77142 0.0000 0.0000 -0.0094 ******* 4353 0.00037 0.0 1942.2 -17.18687 -17.18687 -17.17765 -17.77163 0.0000 0.0000 -0.0094 ******* 4354 0.00040 0.0 2057.8 -17.18714 -17.18714 -17.17736 -17.77185 0.0000 0.0000 -0.0093 ******* 4355 0.00042 0.0 2177.0 -17.18741 -17.18741 -17.17707 -17.77209 0.0000 0.0000 -0.0092 ******* 4356 0.00045 0.0 2299.3 -17.18769 -17.18769 -17.17676 -17.77234 0.0000 0.0000 -0.0091 ******* 4357 0.00048 0.0 2424.6 -17.18797 -17.18797 -17.17645 -17.77261 0.0000 0.0000 -0.0090 ******* 4358 0.00051 0.0 2552.2 -17.18826 -17.18826 -17.17613 -17.77290 0.0000 0.0000 -0.0089 ******* 4359 0.00054 0.0 2682.0 -17.18855 -17.18855 -17.17581 -17.77320 0.0000 0.0000 -0.0088 ******* 4360 0.00058 0.0 2813.3 -17.18884 -17.18884 -17.17548 -17.77353 0.0000 0.0000 -0.0087 ******* 4361 0.00061 0.0 2945.7 -17.18914 -17.18914 -17.17515 -17.77387 0.0000 0.0000 -0.0086 ******* 4362 0.00065 0.0 3078.6 -17.18944 -17.18944 -17.17482 -17.77424 0.0000 0.0000 -0.0085 ******* 4363 0.00068 0.0 3211.4 -17.18975 -17.18975 -17.17449 -17.77463 0.0000 0.0000 -0.0083 ******* 4364 0.00072 0.0 3343.4 -17.19005 -17.19005 -17.17417 -17.77504 0.0000 0.0000 -0.0082 ******* 4365 0.00076 0.0 3474.1 -17.19036 -17.19036 -17.17386 -17.77547 0.0000 0.0000 -0.0080 ******* 4366 0.00080 0.0 3602.6 -17.19067 -17.19067 -17.17356 -17.77593 0.0000 0.0000 -0.0078 ******* 4367 0.00084 0.0 3728.3 -17.19098 -17.19098 -17.17327 -17.77641 0.0000 0.0000 -0.0077 ******* 4368 0.00088 0.0 3850.4 -17.19128 -17.19128 -17.17299 -17.77691 0.0000 0.0000 -0.0075 ******* 4369 0.00093 0.0 3968.1 -17.19159 -17.19159 -17.17274 -17.77744 0.0000 0.0000 -0.0073 ******* 4370 0.00097 0.0 4080.7 -17.19189 -17.19189 -17.17251 -17.77800 0.0000 0.0000 -0.0071 ******* 4371 0.00101 0.0 4187.5 -17.19220 -17.19220 -17.17231 -17.77858 0.0000 0.0000 -0.0069 ******* 4372 0.00105 0.0 4287.6 -17.19250 -17.19250 -17.17213 -17.77919 0.0000 0.0000 -0.0067 ******* 4373 0.00109 0.0 4380.4 -17.19280 -17.19280 -17.17199 -17.77982 0.0000 0.0000 -0.0065 ******* 4374 0.00114 0.0 4465.1 -17.19309 -17.19309 -17.17188 -17.78047 0.0000 0.0000 -0.0063 ******* 4375 0.00118 0.0 4541.2 -17.19338 -17.19338 -17.17181 -17.78115 0.0000 0.0000 -0.0061 ******* 4376 0.00122 0.0 4608.0 -17.19367 -17.19367 -17.17178 -17.78186 0.0000 0.0000 -0.0058 ******* 4377 0.00125 0.0 4665.0 -17.19396 -17.19396 -17.17180 -17.78259 0.0000 0.0000 -0.0056 ******* 4378 0.00129 0.0 4711.8 -17.19424 -17.19424 -17.17186 -17.78334 0.0000 0.0000 -0.0054 ******* 4379 0.00133 0.0 4747.9 -17.19451 -17.19451 -17.17196 -17.78412 0.0000 0.0000 -0.0051 ******* * Physical Quantities at step: 4380 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19478 Hartree a.u. kinetic energy = 7.84762 Hartree a.u. electrostatic energy = -22.96964 Hartree a.u. esr = 0.12346 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40618 Hartree a.u. n-l pseudopotential energy = 4.53858 Hartree a.u. exchange-correlation energy = -4.20516 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.18 -12.73 -7.86 -6.38 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.777843E+00 0.348892E+00 0.158789E+01 H 0.300341E+00 -0.166389E+01 -0.829216E+00 O -0.375491E+00 -0.393658E+00 0.339274E+00 ATOMIC_VELOCITIES H 0.218076E-02 -0.260644E-02 -0.290650E-04 H 0.313953E-02 0.326441E-03 0.997829E-03 O -0.335171E-03 0.143637E-03 -0.610308E-04 Forces acting on atoms (au): H -0.227197E-01 0.190808E-01 -0.203898E-01 H -0.290185E-01 0.793892E-02 0.438332E-02 O 0.174655E-01 -0.113738E-01 0.820643E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2176.73 1.4454 2 419.67 0.0209 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4380 0.00136 0.0 4773.1 -17.19478 -17.19478 -17.17211 -17.78492 0.0000 0.0000 -0.0049 ******* writing restart file: .//cp_91.save restart file written in 0.952 sec. 4381 0.00139 0.0 4787.2 -17.19505 -17.19505 -17.17231 -17.78573 0.0000 0.0000 -0.0047 ******* 4382 0.00142 0.0 4790.1 -17.19531 -17.19531 -17.17255 -17.78657 0.0000 0.0000 -0.0044 ******* 4383 0.00145 0.0 4781.7 -17.19556 -17.19556 -17.17285 -17.78742 0.0000 0.0000 -0.0042 ******* 4384 0.00147 0.0 4762.1 -17.19581 -17.19581 -17.17319 -17.78829 0.0000 0.0000 -0.0039 ******* 4385 0.00149 0.0 4731.5 -17.19605 -17.19605 -17.17358 -17.78918 0.0000 0.0000 -0.0037 ******* 4386 0.00151 0.0 4690.1 -17.19629 -17.19629 -17.17401 -17.79008 0.0000 0.0000 -0.0035 ******* 4387 0.00153 0.0 4638.4 -17.19652 -17.19652 -17.17449 -17.79098 0.0000 0.0000 -0.0032 ******* 4388 0.00154 0.0 4576.6 -17.19675 -17.19675 -17.17501 -17.79190 0.0000 0.0000 -0.0030 ******* 4389 0.00155 0.0 4505.4 -17.19697 -17.19697 -17.17557 -17.79283 0.0000 0.0000 -0.0028 ******* 4390 0.00155 0.0 4425.2 -17.19719 -17.19719 -17.17617 -17.79376 0.0000 0.0000 -0.0026 ******* 4391 0.00156 0.0 4336.8 -17.19739 -17.19739 -17.17679 -17.79469 0.0000 0.0000 -0.0024 ******* 4392 0.00155 0.0 4240.7 -17.19760 -17.19760 -17.17745 -17.79563 0.0000 0.0000 -0.0021 ******* 4393 0.00155 0.0 4137.7 -17.19779 -17.19779 -17.17814 -17.79656 0.0000 0.0000 -0.0019 ******* 4394 0.00154 0.0 4028.4 -17.19798 -17.19798 -17.17885 -17.79749 0.0000 0.0000 -0.0017 ******* 4395 0.00153 0.0 3913.7 -17.19817 -17.19817 -17.17958 -17.79842 0.0000 0.0000 -0.0016 ******* 4396 0.00152 0.0 3794.3 -17.19835 -17.19835 -17.18032 -17.79934 0.0000 0.0000 -0.0014 ******* 4397 0.00150 0.0 3671.0 -17.19852 -17.19852 -17.18108 -17.80025 0.0000 0.0000 -0.0012 ******* 4398 0.00148 0.0 3544.4 -17.19868 -17.19868 -17.18185 -17.80115 0.0000 0.0000 -0.0010 ******* 4399 0.00145 0.0 3415.3 -17.19884 -17.19884 -17.18262 -17.80204 0.0000 0.0000 -0.0009 ******* 4400 0.00143 0.0 3284.4 -17.19899 -17.19899 -17.18339 -17.80291 0.0000 0.0000 -0.0007 ******* 4401 0.00140 0.0 3152.3 -17.19914 -17.19914 -17.18416 -17.80377 0.0000 0.0000 -0.0006 ******* 4402 0.00137 0.0 3019.8 -17.19928 -17.19928 -17.18493 -17.80461 0.0000 0.0000 -0.0004 ******* 4403 0.00134 0.0 2887.3 -17.19941 -17.19941 -17.18569 -17.80544 0.0000 0.0000 -0.0003 ******* 4404 0.00130 0.0 2755.5 -17.19953 -17.19953 -17.18644 -17.80624 0.0000 0.0000 -0.0002 ******* 4405 0.00127 0.0 2624.8 -17.19965 -17.19965 -17.18718 -17.80702 0.0000 0.0000 -0.0001 ******* 4406 0.00123 0.0 2495.7 -17.19976 -17.19976 -17.18790 -17.80778 0.0000 0.0000 0.0000 ******* 4407 0.00119 0.0 2368.6 -17.19986 -17.19986 -17.18861 -17.80852 0.0000 0.0000 0.0001 ******* 4408 0.00115 0.0 2243.9 -17.19995 -17.19995 -17.18930 -17.80924 0.0000 0.0000 0.0002 ******* 4409 0.00111 0.0 2121.9 -17.20004 -17.20004 -17.18997 -17.80993 0.0000 0.0000 0.0003 ******* * Physical Quantities at step: 4410 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20013 Hartree a.u. kinetic energy = 7.82564 Hartree a.u. electrostatic energy = -22.94426 Hartree a.u. esr = 0.11350 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.39323 Hartree a.u. n-l pseudopotential energy = 4.50444 Hartree a.u. exchange-correlation energy = -4.19271 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.44 -11.96 -8.74 -6.51 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.934694E+00 0.135731E+00 0.154927E+01 H 0.537864E+00 -0.161633E+01 -0.724830E+00 O -0.400336E+00 -0.383225E+00 0.335131E+00 ATOMIC_VELOCITIES H 0.106734E-02 -0.183025E-02 -0.647068E-03 H 0.179263E-02 0.626284E-03 0.110571E-02 O -0.180174E-03 0.758484E-04 -0.288937E-04 Forces acting on atoms (au): H -0.311532E-01 0.292943E-01 -0.500021E-03 H -0.408786E-01 -0.380579E-03 -0.104916E-01 O 0.315514E-01 -0.133765E-01 0.427867E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 941.53 1.7791 2 119.89 0.0270 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4410 0.00107 0.0 2002.9 -17.20013 -17.20013 -17.19061 -17.81060 0.0000 0.0000 0.0004 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 4411 0.00103 0.0 1887.2 -17.20020 -17.20020 -17.19124 -17.81124 0.0000 0.0000 0.0005 ******* 4412 0.00099 0.0 1774.9 -17.20027 -17.20027 -17.19184 -17.81186 0.0000 0.0000 0.0005 ******* 4413 0.00095 0.0 1666.1 -17.20033 -17.20033 -17.19242 -17.81245 0.0000 0.0000 0.0006 ******* 4414 0.00091 0.0 1561.1 -17.20039 -17.20039 -17.19298 -17.81302 0.0000 0.0000 0.0006 ******* 4415 0.00087 0.0 1460.0 -17.20044 -17.20044 -17.19351 -17.81357 0.0000 0.0000 0.0007 ******* 4416 0.00083 0.0 1362.7 -17.20049 -17.20049 -17.19401 -17.81408 0.0000 0.0000 0.0007 ******* 4417 0.00079 0.0 1269.4 -17.20053 -17.20053 -17.19450 -17.81458 0.0000 0.0000 0.0007 ******* 4418 0.00075 0.0 1180.0 -17.20056 -17.20056 -17.19495 -17.81505 0.0000 0.0000 0.0008 ******* 4419 0.00071 0.0 1094.7 -17.20059 -17.20059 -17.19539 -17.81550 0.0000 0.0000 0.0008 ******* 4420 0.00067 0.0 1013.3 -17.20061 -17.20061 -17.19580 -17.81592 0.0000 0.0000 0.0008 ******* 4421 0.00063 0.0 935.8 -17.20063 -17.20063 -17.19619 -17.81633 0.0000 0.0000 0.0008 ******* 4422 0.00060 0.0 862.2 -17.20065 -17.20065 -17.19655 -17.81671 0.0000 0.0000 0.0008 ******* 4423 0.00056 0.0 792.4 -17.20066 -17.20066 -17.19689 -17.81706 0.0000 0.0000 0.0008 ******* 4424 0.00053 0.0 726.3 -17.20066 -17.20066 -17.19721 -17.81740 0.0000 0.0000 0.0008 ******* 4425 0.00050 0.0 664.0 -17.20067 -17.20067 -17.19752 -17.81772 0.0000 0.0000 0.0008 ******* 4426 0.00047 0.0 605.2 -17.20067 -17.20067 -17.19780 -17.81802 0.0000 0.0000 0.0008 ******* 4427 0.00044 0.0 549.9 -17.20067 -17.20067 -17.19806 -17.81829 0.0000 0.0000 0.0008 ******* 4428 0.00041 0.0 498.0 -17.20067 -17.20067 -17.19830 -17.81855 0.0000 0.0000 0.0008 ******* 4429 0.00038 0.0 449.4 -17.20066 -17.20066 -17.19853 -17.81880 0.0000 0.0000 0.0007 ******* 4430 0.00035 0.0 404.0 -17.20065 -17.20065 -17.19873 -17.81902 0.0000 0.0000 0.0007 ******* 4431 0.00033 0.0 361.7 -17.20065 -17.20065 -17.19893 -17.81923 0.0000 0.0000 0.0007 ******* 4432 0.00030 0.0 322.4 -17.20064 -17.20064 -17.19911 -17.81943 0.0000 0.0000 0.0007 ******* 4433 0.00028 0.0 285.9 -17.20063 -17.20063 -17.19927 -17.81961 0.0000 0.0000 0.0006 ******* 4434 0.00026 0.0 252.3 -17.20061 -17.20061 -17.19942 -17.81978 0.0000 0.0000 0.0006 ******* 4435 0.00024 0.0 221.3 -17.20060 -17.20060 -17.19955 -17.81993 0.0000 0.0000 0.0006 ******* 4436 0.00022 0.0 192.9 -17.20059 -17.20059 -17.19968 -17.82007 0.0000 0.0000 0.0005 ******* 4437 0.00020 0.0 166.9 -17.20058 -17.20058 -17.19979 -17.82020 0.0000 0.0000 0.0005 ******* 4438 0.00018 0.0 143.2 -17.20057 -17.20057 -17.19989 -17.82032 0.0000 0.0000 0.0005 ******* 4439 0.00016 0.0 121.9 -17.20056 -17.20056 -17.19999 -17.82042 0.0000 0.0000 0.0004 ******* * Physical Quantities at step: 4440 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20056 Hartree a.u. kinetic energy = 7.84421 Hartree a.u. electrostatic energy = -22.93363 Hartree a.u. esr = 0.12025 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41525 Hartree a.u. n-l pseudopotential energy = 4.50182 Hartree a.u. exchange-correlation energy = -4.19771 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.71 -11.73 -9.15 -6.61 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.979768E+00 0.353074E-01 0.150709E+01 H 0.624659E+00 -0.157375E+01 -0.659409E+00 O -0.408643E+00 -0.379581E+00 0.333667E+00 ATOMIC_VELOCITIES H 0.102187E-03 -0.470144E-03 -0.182292E-03 H 0.317756E-03 0.249317E-03 0.296322E-03 O -0.264559E-04 0.139118E-04 -0.718373E-05 Forces acting on atoms (au): H -0.113056E-01 0.223240E-01 0.132837E-01 H -0.199924E-01 -0.967608E-02 -0.174929E-01 O 0.128062E-01 -0.523718E-02 0.112828E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 49.87 1.9260 2 2.90 0.0294 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4440 0.00015 0.0 102.6 -17.20056 -17.20056 -17.20007 -17.82052 0.0000 0.0000 0.0004 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 4441 0.00013 0.0 85.4 -17.20055 -17.20055 -17.20014 -17.82061 0.0000 0.0000 0.0003 ******* 4442 0.00012 0.0 70.2 -17.20054 -17.20054 -17.20021 -17.82069 0.0000 0.0000 0.0003 ******* 4443 0.00011 0.0 56.8 -17.20054 -17.20054 -17.20027 -17.82076 0.0000 0.0000 0.0003 ******* 4444 0.00010 0.0 45.1 -17.20054 -17.20054 -17.20032 -17.82083 0.0000 0.0000 0.0002 ******* 4445 0.00008 0.0 35.1 -17.20054 -17.20054 -17.20037 -17.82088 0.0000 0.0000 0.0002 ******* 4446 0.00007 0.0 26.7 -17.20054 -17.20054 -17.20041 -17.82093 0.0000 0.0000 0.0001 ******* 4447 0.00007 0.0 19.8 -17.20054 -17.20054 -17.20044 -17.82098 0.0000 0.0000 0.0001 ******* 4448 0.00006 0.0 14.2 -17.20054 -17.20054 -17.20048 -17.82102 0.0000 0.0000 0.0000 ******* 4449 0.00005 0.0 9.9 -17.20055 -17.20055 -17.20050 -17.82105 0.0000 0.0000 0.0000 ******* 4450 0.00004 0.0 6.9 -17.20056 -17.20056 -17.20052 -17.82108 0.0000 0.0000 -0.0001 ******* 4451 0.00004 0.0 5.0 -17.20057 -17.20057 -17.20054 -17.82111 0.0000 0.0000 -0.0001 ******* 4452 0.00003 0.0 4.1 -17.20058 -17.20058 -17.20056 -17.82113 0.0000 0.0000 -0.0002 ******* 4453 0.00003 0.0 4.2 -17.20059 -17.20059 -17.20057 -17.82115 0.0000 0.0000 -0.0002 ******* 4454 0.00002 0.0 5.2 -17.20061 -17.20061 -17.20058 -17.82116 0.0000 0.0000 -0.0003 ******* 4455 0.00002 0.0 7.1 -17.20063 -17.20063 -17.20059 -17.82117 0.0000 0.0000 -0.0003 ******* 4456 0.00001 0.0 9.7 -17.20065 -17.20065 -17.20060 -17.82118 0.0000 0.0000 -0.0004 ******* 4457 0.00001 0.0 13.0 -17.20067 -17.20067 -17.20061 -17.82119 0.0000 0.0000 -0.0004 ******* 4458 0.00001 0.0 16.9 -17.20069 -17.20069 -17.20061 -17.82120 0.0000 0.0000 -0.0005 ******* 4459 0.00001 0.0 21.4 -17.20072 -17.20072 -17.20061 -17.82121 0.0000 0.0000 -0.0005 ******* 4460 0.00001 0.0 26.4 -17.20074 -17.20074 -17.20062 -17.82121 0.0000 0.0000 -0.0005 ******* 4461 0.00001 0.0 31.8 -17.20077 -17.20077 -17.20062 -17.82121 0.0000 0.0000 -0.0006 ******* 4462 0.00001 0.0 37.7 -17.20080 -17.20080 -17.20062 -17.82122 0.0000 0.0000 -0.0006 ******* 4463 0.00001 0.0 43.9 -17.20083 -17.20083 -17.20063 -17.82122 0.0000 0.0000 -0.0007 ******* 4464 0.00001 0.0 50.3 -17.20087 -17.20087 -17.20063 -17.82122 0.0000 0.0000 -0.0007 ******* 4465 0.00001 0.0 57.0 -17.20090 -17.20090 -17.20063 -17.82123 0.0000 0.0000 -0.0008 ******* 4466 0.00001 0.0 64.0 -17.20094 -17.20094 -17.20063 -17.82123 0.0000 0.0000 -0.0008 ******* 4467 0.00001 0.0 71.0 -17.20097 -17.20097 -17.20064 -17.82124 0.0000 0.0000 -0.0009 ******* 4468 0.00001 0.0 78.2 -17.20101 -17.20101 -17.20064 -17.82124 0.0000 0.0000 -0.0009 ******* 4469 0.00001 0.0 85.5 -17.20105 -17.20105 -17.20065 -17.82125 0.0000 0.0000 -0.0009 ******* * Physical Quantities at step: 4470 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20109 Hartree a.u. kinetic energy = 7.85209 Hartree a.u. electrostatic energy = -22.93896 Hartree a.u. esr = 0.12070 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41665 Hartree a.u. n-l pseudopotential energy = 4.50299 Hartree a.u. exchange-correlation energy = -4.20055 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.64 -11.73 -9.08 -6.57 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.972236E+00 0.316667E-01 0.151661E+01 H 0.621301E+00 -0.157047E+01 -0.665109E+00 O -0.407957E+00 -0.379559E+00 0.333427E+00 ATOMIC_VELOCITIES H -0.231923E-03 0.279222E-03 0.325224E-03 H -0.306779E-03 -0.120142E-03 -0.337497E-03 O 0.339374E-04 -0.100218E-04 0.773186E-06 Forces acting on atoms (au): H -0.450495E-02 0.829977E-02 0.503567E-02 H -0.745297E-02 -0.361067E-02 -0.679478E-02 O 0.193174E-01 -0.629857E-02 0.176703E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 44.48 1.9207 2 3.85 0.0293 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4470 0.00001 0.0 92.8 -17.20109 -17.20109 -17.20065 -17.82125 0.0000 0.0000 -0.0010 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 4471 0.00001 0.0 100.1 -17.20113 -17.20113 -17.20066 -17.82126 0.0000 0.0000 -0.0010 ******* 4472 0.00002 0.0 107.5 -17.20118 -17.20118 -17.20067 -17.82127 0.0000 0.0000 -0.0011 ******* 4473 0.00002 0.0 114.7 -17.20122 -17.20122 -17.20067 -17.82128 0.0000 0.0000 -0.0011 ******* 4474 0.00002 0.0 122.0 -17.20126 -17.20126 -17.20068 -17.82129 0.0000 0.0000 -0.0012 ******* 4475 0.00002 0.0 129.1 -17.20131 -17.20131 -17.20069 -17.82130 0.0000 0.0000 -0.0012 ******* 4476 0.00002 0.0 136.1 -17.20135 -17.20135 -17.20070 -17.82131 0.0000 0.0000 -0.0012 ******* 4477 0.00003 0.0 143.0 -17.20139 -17.20139 -17.20071 -17.82133 0.0000 0.0000 -0.0013 ******* 4478 0.00003 0.0 149.7 -17.20144 -17.20144 -17.20073 -17.82134 0.0000 0.0000 -0.0013 ******* 4479 0.00003 0.0 156.2 -17.20148 -17.20148 -17.20074 -17.82136 0.0000 0.0000 -0.0014 ******* 4480 0.00003 0.0 162.6 -17.20153 -17.20153 -17.20076 -17.82138 0.0000 0.0000 -0.0014 ******* 4481 0.00004 0.0 168.8 -17.20158 -17.20158 -17.20077 -17.82140 0.0000 0.0000 -0.0014 ******* 4482 0.00004 0.0 174.8 -17.20162 -17.20162 -17.20079 -17.82142 0.0000 0.0000 -0.0015 ******* 4483 0.00004 0.0 180.6 -17.20167 -17.20167 -17.20081 -17.82145 0.0000 0.0000 -0.0015 ******* 4484 0.00004 0.0 186.1 -17.20171 -17.20171 -17.20083 -17.82147 0.0000 0.0000 -0.0015 ******* 4485 0.00005 0.0 191.4 -17.20176 -17.20176 -17.20085 -17.82150 0.0000 0.0000 -0.0016 ******* 4486 0.00005 0.0 196.5 -17.20180 -17.20180 -17.20087 -17.82153 0.0000 0.0000 -0.0016 ******* 4487 0.00005 0.0 201.4 -17.20185 -17.20185 -17.20089 -17.82155 0.0000 0.0000 -0.0017 ******* 4488 0.00005 0.0 206.0 -17.20189 -17.20189 -17.20092 -17.82159 0.0000 0.0000 -0.0017 ******* 4489 0.00006 0.0 210.4 -17.20194 -17.20194 -17.20094 -17.82162 0.0000 0.0000 -0.0017 ******* 4490 0.00006 0.0 214.5 -17.20198 -17.20198 -17.20096 -17.82165 0.0000 0.0000 -0.0018 ******* 4491 0.00006 0.0 218.3 -17.20203 -17.20203 -17.20099 -17.82168 0.0000 0.0000 -0.0018 ******* 4492 0.00006 0.0 222.0 -17.20207 -17.20207 -17.20102 -17.82172 0.0000 0.0000 -0.0018 ******* 4493 0.00006 0.0 225.3 -17.20211 -17.20211 -17.20104 -17.82176 0.0000 0.0000 -0.0019 ******* 4494 0.00007 0.0 228.4 -17.20216 -17.20216 -17.20107 -17.82180 0.0000 0.0000 -0.0019 ******* 4495 0.00007 0.0 231.3 -17.20220 -17.20220 -17.20110 -17.82183 0.0000 0.0000 -0.0019 ******* 4496 0.00007 0.0 233.9 -17.20224 -17.20224 -17.20113 -17.82188 0.0000 0.0000 -0.0020 ******* 4497 0.00007 0.0 236.3 -17.20228 -17.20228 -17.20116 -17.82192 0.0000 0.0000 -0.0020 ******* 4498 0.00007 0.0 238.4 -17.20232 -17.20232 -17.20119 -17.82196 0.0000 0.0000 -0.0020 ******* 4499 0.00007 0.0 240.3 -17.20236 -17.20236 -17.20122 -17.82200 0.0000 0.0000 -0.0021 ******* * Physical Quantities at step: 4500 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20240 Hartree a.u. kinetic energy = 7.84233 Hartree a.u. electrostatic energy = -22.94262 Hartree a.u. esr = 0.11794 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40816 Hartree a.u. n-l pseudopotential energy = 4.50407 Hartree a.u. exchange-correlation energy = -4.19802 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.53 -11.92 -8.88 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.940571E+00 0.692158E-01 0.155154E+01 H 0.579182E+00 -0.158445E+01 -0.704393E+00 O -0.403309E+00 -0.381043E+00 0.333701E+00 ATOMIC_VELOCITIES H -0.453924E-03 0.487342E-03 0.389497E-03 H -0.584351E-03 -0.146583E-03 -0.465976E-03 O 0.654099E-04 -0.214674E-04 0.481802E-05 Forces acting on atoms (au): H -0.642358E-03 -0.148859E-02 -0.328003E-02 H 0.818129E-04 0.193085E-02 0.285628E-02 O 0.131951E-01 -0.423670E-02 0.111124E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 113.66 1.8480 2 14.62 0.0282 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4500 0.00007 0.0 241.9 -17.20240 -17.20240 -17.20125 -17.82205 0.0000 0.0000 -0.0021 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 4501 0.00008 0.0 243.4 -17.20244 -17.20244 -17.20128 -17.82209 0.0000 0.0000 -0.0021 ******* 4502 0.00008 0.0 244.5 -17.20248 -17.20248 -17.20131 -17.82214 0.0000 0.0000 -0.0022 ******* 4503 0.00008 0.0 245.5 -17.20251 -17.20251 -17.20135 -17.82218 0.0000 0.0000 -0.0022 ******* 4504 0.00008 0.0 246.2 -17.20255 -17.20255 -17.20138 -17.82223 0.0000 0.0000 -0.0022 ******* 4505 0.00008 0.0 246.7 -17.20259 -17.20259 -17.20141 -17.82228 0.0000 0.0000 -0.0023 ******* 4506 0.00008 0.0 247.0 -17.20262 -17.20262 -17.20145 -17.82233 0.0000 0.0000 -0.0023 ******* 4507 0.00008 0.0 247.1 -17.20265 -17.20265 -17.20148 -17.82238 0.0000 0.0000 -0.0023 ******* 4508 0.00008 0.0 246.9 -17.20269 -17.20269 -17.20151 -17.82243 0.0000 0.0000 -0.0024 ******* 4509 0.00008 0.0 246.6 -17.20272 -17.20272 -17.20155 -17.82248 0.0000 0.0000 -0.0024 ******* 4510 0.00008 0.0 246.0 -17.20275 -17.20275 -17.20158 -17.82253 0.0000 0.0000 -0.0024 ******* 4511 0.00008 0.0 245.3 -17.20278 -17.20278 -17.20162 -17.82258 0.0000 0.0000 -0.0025 ******* 4512 0.00009 0.0 244.4 -17.20281 -17.20281 -17.20165 -17.82263 0.0000 0.0000 -0.0025 ******* 4513 0.00009 0.0 243.3 -17.20284 -17.20284 -17.20168 -17.82268 0.0000 0.0000 -0.0025 ******* 4514 0.00009 0.0 242.0 -17.20287 -17.20287 -17.20172 -17.82273 0.0000 0.0000 -0.0026 ******* 4515 0.00009 0.0 240.5 -17.20289 -17.20289 -17.20175 -17.82278 0.0000 0.0000 -0.0026 ******* 4516 0.00009 0.0 238.8 -17.20292 -17.20292 -17.20178 -17.82283 0.0000 0.0000 -0.0026 ******* 4517 0.00009 0.0 237.0 -17.20294 -17.20294 -17.20182 -17.82288 0.0000 0.0000 -0.0027 ******* 4518 0.00009 0.0 235.1 -17.20297 -17.20297 -17.20185 -17.82294 0.0000 0.0000 -0.0027 ******* 4519 0.00009 0.0 232.9 -17.20299 -17.20299 -17.20188 -17.82299 0.0000 0.0000 -0.0027 ******* 4520 0.00009 0.0 230.7 -17.20301 -17.20301 -17.20192 -17.82304 0.0000 0.0000 -0.0028 ******* 4521 0.00009 0.0 228.3 -17.20303 -17.20303 -17.20195 -17.82309 0.0000 0.0000 -0.0028 ******* 4522 0.00008 0.0 225.7 -17.20306 -17.20306 -17.20198 -17.82314 0.0000 0.0000 -0.0028 ******* 4523 0.00008 0.0 223.0 -17.20307 -17.20307 -17.20202 -17.82319 0.0000 0.0000 -0.0029 ******* 4524 0.00008 0.0 220.2 -17.20309 -17.20309 -17.20205 -17.82324 0.0000 0.0000 -0.0029 ******* 4525 0.00008 0.0 217.3 -17.20311 -17.20311 -17.20208 -17.82329 0.0000 0.0000 -0.0029 ******* 4526 0.00008 0.0 214.2 -17.20313 -17.20313 -17.20211 -17.82334 0.0000 0.0000 -0.0030 ******* 4527 0.00008 0.0 211.0 -17.20314 -17.20314 -17.20214 -17.82339 0.0000 0.0000 -0.0030 ******* 4528 0.00008 0.0 207.8 -17.20316 -17.20316 -17.20217 -17.82344 0.0000 0.0000 -0.0030 ******* 4529 0.00008 0.0 204.4 -17.20317 -17.20317 -17.20220 -17.82349 0.0000 0.0000 -0.0031 ******* * Physical Quantities at step: 4530 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20319 Hartree a.u. kinetic energy = 7.84128 Hartree a.u. electrostatic energy = -22.94422 Hartree a.u. esr = 0.11987 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41140 Hartree a.u. n-l pseudopotential energy = 4.51019 Hartree a.u. exchange-correlation energy = -4.19903 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.50 -12.18 -8.68 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.896385E+00 0.111435E+00 0.158108E+01 H 0.524450E+00 -0.159373E+01 -0.741749E+00 O -0.397077E+00 -0.383118E+00 0.334193E+00 ATOMIC_VELOCITIES H -0.487008E-03 0.426527E-03 0.260784E-03 H -0.587022E-03 -0.634966E-04 -0.349064E-03 O 0.676624E-04 -0.228704E-04 0.556151E-05 Forces acting on atoms (au): H 0.510226E-02 -0.503251E-02 -0.416165E-02 H 0.642081E-02 0.143407E-02 0.499198E-02 O -0.233781E-02 0.740814E-03 -0.288075E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 92.60 1.7571 2 15.76 0.0267 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4530 0.00008 0.0 201.0 -17.20319 -17.20319 -17.20223 -17.82354 0.0000 0.0000 -0.0031 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 4531 0.00008 0.0 197.4 -17.20320 -17.20320 -17.20226 -17.82359 0.0000 0.0000 -0.0032 ******* 4532 0.00008 0.0 193.8 -17.20321 -17.20321 -17.20229 -17.82364 0.0000 0.0000 -0.0032 ******* 4533 0.00008 0.0 190.1 -17.20322 -17.20322 -17.20232 -17.82368 0.0000 0.0000 -0.0032 ******* 4534 0.00008 0.0 186.3 -17.20323 -17.20323 -17.20235 -17.82373 0.0000 0.0000 -0.0033 ******* 4535 0.00008 0.0 182.5 -17.20324 -17.20324 -17.20238 -17.82378 0.0000 0.0000 -0.0033 ******* 4536 0.00007 0.0 178.6 -17.20325 -17.20325 -17.20240 -17.82382 0.0000 0.0000 -0.0033 ******* 4537 0.00007 0.0 174.7 -17.20326 -17.20326 -17.20243 -17.82387 0.0000 0.0000 -0.0034 ******* 4538 0.00007 0.0 170.7 -17.20327 -17.20327 -17.20245 -17.82391 0.0000 0.0000 -0.0034 ******* 4539 0.00007 0.0 166.7 -17.20327 -17.20327 -17.20248 -17.82395 0.0000 0.0000 -0.0035 ******* 4540 0.00007 0.0 162.7 -17.20328 -17.20328 -17.20251 -17.82400 0.0000 0.0000 -0.0035 ******* 4541 0.00007 0.0 158.6 -17.20328 -17.20328 -17.20253 -17.82404 0.0000 0.0000 -0.0035 ******* 4542 0.00007 0.0 154.5 -17.20329 -17.20329 -17.20255 -17.82408 0.0000 0.0000 -0.0036 ******* 4543 0.00007 0.0 150.4 -17.20329 -17.20329 -17.20258 -17.82412 0.0000 0.0000 -0.0036 ******* 4544 0.00006 0.0 146.3 -17.20330 -17.20330 -17.20260 -17.82416 0.0000 0.0000 -0.0036 ******* 4545 0.00006 0.0 142.1 -17.20330 -17.20330 -17.20262 -17.82420 0.0000 0.0000 -0.0037 ******* 4546 0.00006 0.0 138.0 -17.20330 -17.20330 -17.20265 -17.82424 0.0000 0.0000 -0.0037 ******* 4547 0.00006 0.0 133.9 -17.20330 -17.20330 -17.20267 -17.82427 0.0000 0.0000 -0.0038 ******* 4548 0.00006 0.0 129.8 -17.20330 -17.20330 -17.20269 -17.82431 0.0000 0.0000 -0.0038 ******* 4549 0.00006 0.0 125.7 -17.20331 -17.20331 -17.20271 -17.82435 0.0000 0.0000 -0.0038 ******* 4550 0.00006 0.0 121.6 -17.20331 -17.20331 -17.20273 -17.82438 0.0000 0.0000 -0.0039 ******* 4551 0.00006 0.0 117.5 -17.20331 -17.20331 -17.20275 -17.82441 0.0000 0.0000 -0.0039 ******* 4552 0.00005 0.0 113.5 -17.20331 -17.20331 -17.20277 -17.82445 0.0000 0.0000 -0.0040 ******* 4553 0.00005 0.0 109.5 -17.20330 -17.20330 -17.20278 -17.82448 0.0000 0.0000 -0.0040 ******* 4554 0.00005 0.0 105.5 -17.20330 -17.20330 -17.20280 -17.82451 0.0000 0.0000 -0.0040 ******* 4555 0.00005 0.0 101.6 -17.20330 -17.20330 -17.20282 -17.82454 0.0000 0.0000 -0.0041 ******* 4556 0.00005 0.0 97.7 -17.20330 -17.20330 -17.20284 -17.82457 0.0000 0.0000 -0.0041 ******* 4557 0.00005 0.0 93.9 -17.20330 -17.20330 -17.20285 -17.82460 0.0000 0.0000 -0.0042 ******* 4558 0.00005 0.0 90.1 -17.20330 -17.20330 -17.20287 -17.82463 0.0000 0.0000 -0.0042 ******* 4559 0.00004 0.0 86.4 -17.20329 -17.20329 -17.20288 -17.82466 0.0000 0.0000 -0.0043 ******* * Physical Quantities at step: 4560 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20329 Hartree a.u. kinetic energy = 7.84767 Hartree a.u. electrostatic energy = -22.94688 Hartree a.u. esr = 0.12325 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41880 Hartree a.u. n-l pseudopotential energy = 4.51719 Hartree a.u. exchange-correlation energy = -4.20246 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.37 -8.52 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.859234E+00 0.143771E+00 0.159920E+01 H 0.479872E+00 -0.159780E+01 -0.766756E+00 O -0.391928E+00 -0.384899E+00 0.334627E+00 ATOMIC_VELOCITIES H -0.315598E-03 0.286392E-03 0.146897E-03 H -0.380937E-03 -0.364046E-04 -0.208165E-03 O 0.438807E-04 -0.157489E-04 0.385983E-05 Forces acting on atoms (au): H 0.746260E-02 -0.553224E-02 -0.324074E-02 H 0.869255E-02 0.274549E-03 0.449328E-02 O -0.961005E-02 0.320169E-02 -0.767583E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 38.00 1.6866 2 6.72 0.0255 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4560 0.00004 0.0 82.7 -17.20329 -17.20329 -17.20290 -17.82468 0.0000 0.0000 -0.0043 ******* writing restart file: .//cp_91.save restart file written in 0.775 sec. 4561 0.00004 0.0 79.1 -17.20329 -17.20329 -17.20291 -17.82471 0.0000 0.0000 -0.0043 ******* 4562 0.00004 0.0 75.6 -17.20328 -17.20328 -17.20292 -17.82473 0.0000 0.0000 -0.0044 ******* 4563 0.00004 0.0 72.1 -17.20328 -17.20328 -17.20294 -17.82475 0.0000 0.0000 -0.0044 ******* 4564 0.00004 0.0 68.7 -17.20328 -17.20328 -17.20295 -17.82478 0.0000 0.0000 -0.0045 ******* 4565 0.00004 0.0 65.3 -17.20327 -17.20327 -17.20296 -17.82480 0.0000 0.0000 -0.0045 ******* 4566 0.00003 0.0 62.0 -17.20327 -17.20327 -17.20297 -17.82482 0.0000 0.0000 -0.0046 ******* 4567 0.00003 0.0 58.8 -17.20326 -17.20326 -17.20298 -17.82484 0.0000 0.0000 -0.0046 ******* 4568 0.00003 0.0 55.7 -17.20326 -17.20326 -17.20299 -17.82486 0.0000 0.0000 -0.0047 ******* 4569 0.00003 0.0 52.7 -17.20325 -17.20325 -17.20300 -17.82488 0.0000 0.0000 -0.0047 ******* 4570 0.00003 0.0 49.7 -17.20325 -17.20325 -17.20301 -17.82490 0.0000 0.0000 -0.0047 ******* 4571 0.00003 0.0 46.8 -17.20325 -17.20325 -17.20302 -17.82491 0.0000 0.0000 -0.0048 ******* 4572 0.00003 0.0 44.0 -17.20324 -17.20324 -17.20303 -17.82493 0.0000 0.0000 -0.0048 ******* 4573 0.00002 0.0 41.3 -17.20324 -17.20324 -17.20304 -17.82495 0.0000 0.0000 -0.0049 ******* 4574 0.00002 0.0 38.6 -17.20323 -17.20323 -17.20305 -17.82496 0.0000 0.0000 -0.0049 ******* 4575 0.00002 0.0 36.1 -17.20323 -17.20323 -17.20306 -17.82497 0.0000 0.0000 -0.0050 ******* 4576 0.00002 0.0 33.6 -17.20322 -17.20322 -17.20306 -17.82499 0.0000 0.0000 -0.0050 ******* 4577 0.00002 0.0 31.2 -17.20322 -17.20322 -17.20307 -17.82500 0.0000 0.0000 -0.0051 ******* 4578 0.00002 0.0 28.9 -17.20321 -17.20321 -17.20308 -17.82501 0.0000 0.0000 -0.0051 ******* 4579 0.00002 0.0 26.7 -17.20321 -17.20321 -17.20308 -17.82502 0.0000 0.0000 -0.0052 ******* 4580 0.00002 0.0 24.6 -17.20321 -17.20321 -17.20309 -17.82504 0.0000 0.0000 -0.0052 ******* 4581 0.00002 0.0 22.6 -17.20320 -17.20320 -17.20310 -17.82505 0.0000 0.0000 -0.0052 ******* 4582 0.00002 0.0 20.6 -17.20320 -17.20320 -17.20310 -17.82506 0.0000 0.0000 -0.0053 ******* 4583 0.00001 0.0 18.8 -17.20319 -17.20319 -17.20311 -17.82506 0.0000 0.0000 -0.0053 ******* 4584 0.00001 0.0 17.0 -17.20319 -17.20319 -17.20311 -17.82507 0.0000 0.0000 -0.0054 ******* 4585 0.00001 0.0 15.4 -17.20319 -17.20319 -17.20311 -17.82508 0.0000 0.0000 -0.0054 ******* 4586 0.00001 0.0 13.8 -17.20318 -17.20318 -17.20312 -17.82509 0.0000 0.0000 -0.0055 ******* 4587 0.00001 0.0 12.3 -17.20318 -17.20318 -17.20312 -17.82509 0.0000 0.0000 -0.0055 ******* 4588 0.00001 0.0 10.9 -17.20318 -17.20318 -17.20313 -17.82510 0.0000 0.0000 -0.0056 ******* 4589 0.00001 0.0 9.6 -17.20318 -17.20318 -17.20313 -17.82511 0.0000 0.0000 -0.0056 ******* * Physical Quantities at step: 4590 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20317 Hartree a.u. kinetic energy = 7.85071 Hartree a.u. electrostatic energy = -22.94913 Hartree a.u. esr = 0.12439 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42115 Hartree a.u. n-l pseudopotential energy = 4.52045 Hartree a.u. exchange-correlation energy = -4.20406 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.46 -12.45 -8.43 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.841242E+00 0.162306E+00 0.160754E+01 H 0.457711E+00 -0.160081E+01 -0.779032E+00 O -0.389399E+00 -0.385877E+00 0.334875E+00 ATOMIC_VELOCITIES H -0.854252E-04 0.122698E-03 0.342336E-04 H -0.110945E-03 -0.274928E-04 -0.608029E-04 O 0.123710E-04 -0.599780E-05 0.167383E-05 Forces acting on atoms (au): H 0.557697E-02 -0.482495E-02 -0.293778E-02 H 0.676466E-02 0.646495E-03 0.391294E-02 O -0.903713E-02 0.305939E-02 -0.705406E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 3.90 1.6525 2 0.59 0.0249 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4590 0.00001 0.0 8.4 -17.20317 -17.20317 -17.20313 -17.82511 0.0000 0.0000 -0.0057 ******* writing restart file: .//cp_91.save restart file written in 0.772 sec. 4591 0.00001 0.0 7.3 -17.20317 -17.20317 -17.20314 -17.82512 0.0000 0.0000 -0.0057 ******* 4592 0.00001 0.0 6.2 -17.20317 -17.20317 -17.20314 -17.82512 0.0000 0.0000 -0.0058 ******* 4593 0.00001 0.0 5.3 -17.20317 -17.20317 -17.20314 -17.82513 0.0000 0.0000 -0.0058 ******* 4594 0.00001 0.0 4.4 -17.20317 -17.20317 -17.20314 -17.82513 0.0000 0.0000 -0.0059 ******* 4595 0.00001 0.0 3.6 -17.20316 -17.20316 -17.20315 -17.82513 0.0000 0.0000 -0.0059 ******* 4596 0.00000 0.0 3.0 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0060 ******* 4597 0.00000 0.0 2.4 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0060 ******* 4598 0.00000 0.0 1.9 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0061 ******* 4599 0.00000 0.0 1.5 -17.20316 -17.20316 -17.20315 -17.82514 0.0000 0.0000 -0.0061 ******* 4600 0.00000 0.0 1.1 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0061 ******* 4601 0.00000 0.0 0.9 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0062 ******* 4602 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0062 ******* 4603 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0063 ******* 4604 0.00000 0.0 0.7 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0063 ******* 4605 0.00000 0.0 0.8 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0064 ******* 4606 0.00000 0.0 0.9 -17.20316 -17.20316 -17.20316 -17.82515 0.0000 0.0000 -0.0064 ******* 4607 0.00000 0.0 1.2 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0065 ******* 4608 0.00000 0.0 1.5 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0065 ******* 4609 0.00000 0.0 2.0 -17.20317 -17.20317 -17.20316 -17.82515 0.0000 0.0000 -0.0066 ******* 4610 0.00000 0.0 2.5 -17.20317 -17.20317 -17.20316 -17.82516 0.0000 0.0000 -0.0066 ******* 4611 0.00000 0.0 3.0 -17.20317 -17.20317 -17.20316 -17.82516 0.0000 0.0000 -0.0067 ******* 4612 0.00000 0.0 3.7 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0067 ******* 4613 0.00000 0.0 4.4 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0068 ******* 4614 0.00000 0.0 5.2 -17.20318 -17.20318 -17.20316 -17.82516 0.0000 0.0000 -0.0068 ******* 4615 0.00000 0.0 6.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0069 ******* 4616 0.00000 0.0 7.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0069 ******* 4617 0.00000 0.0 8.1 -17.20319 -17.20319 -17.20316 -17.82516 0.0000 0.0000 -0.0070 ******* 4618 0.00000 0.0 9.2 -17.20320 -17.20320 -17.20315 -17.82516 0.0000 0.0000 -0.0070 ******* 4619 0.00000 0.0 10.3 -17.20320 -17.20320 -17.20315 -17.82516 0.0000 0.0000 -0.0071 ******* * Physical Quantities at step: 4620 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20321 Hartree a.u. kinetic energy = 7.85066 Hartree a.u. electrostatic energy = -22.94918 Hartree a.u. esr = 0.12427 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42107 Hartree a.u. n-l pseudopotential energy = 4.52039 Hartree a.u. exchange-correlation energy = -4.20401 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.46 -12.44 -8.44 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.842899E+00 0.165705E+00 0.160459E+01 H 0.459173E+00 -0.160197E+01 -0.777077E+00 O -0.389595E+00 -0.386018E+00 0.334938E+00 ATOMIC_VELOCITIES H 0.115937E-03 -0.450141E-04 -0.101204E-03 H 0.137096E-03 0.447022E-05 0.104851E-03 O -0.159407E-04 0.255421E-05 -0.229767E-06 Forces acting on atoms (au): H 0.213787E-02 -0.261158E-02 -0.144054E-02 H 0.277910E-02 0.717211E-03 0.194988E-02 O -0.647474E-02 0.220394E-02 -0.611204E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 5.37 1.6520 2 0.80 0.0249 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4620 0.00000 0.0 11.5 -17.20321 -17.20321 -17.20315 -17.82516 0.0000 0.0000 -0.0071 ******* writing restart file: .//cp_91.save restart file written in 0.807 sec. 4621 0.00000 0.0 12.8 -17.20321 -17.20321 -17.20315 -17.82516 0.0000 0.0000 -0.0072 ******* 4622 0.00000 0.0 14.2 -17.20322 -17.20322 -17.20315 -17.82516 0.0000 0.0000 -0.0072 ******* 4623 0.00000 0.0 15.6 -17.20322 -17.20322 -17.20315 -17.82516 0.0000 0.0000 -0.0072 ******* 4624 0.00000 0.0 17.1 -17.20322 -17.20322 -17.20314 -17.82516 0.0000 0.0000 -0.0073 ******* 4625 0.00000 0.0 18.6 -17.20323 -17.20323 -17.20314 -17.82516 0.0000 0.0000 -0.0073 ******* 4626 0.00000 0.0 20.2 -17.20324 -17.20324 -17.20314 -17.82516 0.0000 0.0000 -0.0074 ******* 4627 0.00000 0.0 21.8 -17.20324 -17.20324 -17.20314 -17.82517 0.0000 0.0000 -0.0074 ******* 4628 0.00000 0.0 23.5 -17.20325 -17.20325 -17.20313 -17.82517 0.0000 0.0000 -0.0075 ******* 4629 0.00000 0.0 25.3 -17.20325 -17.20325 -17.20313 -17.82517 0.0000 0.0000 -0.0075 ******* 4630 0.00000 0.0 27.0 -17.20326 -17.20326 -17.20313 -17.82517 0.0000 0.0000 -0.0076 ******* 4631 0.00000 0.0 28.9 -17.20326 -17.20326 -17.20313 -17.82517 0.0000 0.0000 -0.0076 ******* 4632 0.00001 0.0 30.8 -17.20327 -17.20327 -17.20312 -17.82518 0.0000 0.0000 -0.0077 ******* 4633 0.00001 0.0 32.7 -17.20327 -17.20327 -17.20312 -17.82518 0.0000 0.0000 -0.0077 ******* 4634 0.00001 0.0 34.7 -17.20328 -17.20328 -17.20312 -17.82518 0.0000 0.0000 -0.0078 ******* 4635 0.00001 0.0 36.7 -17.20329 -17.20329 -17.20311 -17.82519 0.0000 0.0000 -0.0078 ******* 4636 0.00001 0.0 38.7 -17.20329 -17.20329 -17.20311 -17.82519 0.0000 0.0000 -0.0078 ******* 4637 0.00001 0.0 40.8 -17.20330 -17.20330 -17.20310 -17.82520 0.0000 0.0000 -0.0079 ******* 4638 0.00001 0.0 42.9 -17.20330 -17.20330 -17.20310 -17.82520 0.0000 0.0000 -0.0079 ******* 4639 0.00001 0.0 45.0 -17.20331 -17.20331 -17.20310 -17.82521 0.0000 0.0000 -0.0080 ******* 4640 0.00001 0.0 47.1 -17.20332 -17.20332 -17.20309 -17.82521 0.0000 0.0000 -0.0080 ******* 4641 0.00001 0.0 49.3 -17.20332 -17.20332 -17.20309 -17.82522 0.0000 0.0000 -0.0081 ******* 4642 0.00001 0.0 51.5 -17.20333 -17.20333 -17.20308 -17.82522 0.0000 0.0000 -0.0081 ******* 4643 0.00001 0.0 53.7 -17.20333 -17.20333 -17.20308 -17.82523 0.0000 0.0000 -0.0082 ******* 4644 0.00001 0.0 56.0 -17.20334 -17.20334 -17.20307 -17.82524 0.0000 0.0000 -0.0082 ******* 4645 0.00001 0.0 58.2 -17.20334 -17.20334 -17.20307 -17.82524 0.0000 0.0000 -0.0083 ******* 4646 0.00001 0.0 60.5 -17.20335 -17.20335 -17.20306 -17.82525 0.0000 0.0000 -0.0083 ******* 4647 0.00001 0.0 62.7 -17.20335 -17.20335 -17.20306 -17.82526 0.0000 0.0000 -0.0083 ******* 4648 0.00002 0.0 65.0 -17.20336 -17.20336 -17.20305 -17.82527 0.0000 0.0000 -0.0084 ******* 4649 0.00002 0.0 67.3 -17.20336 -17.20336 -17.20304 -17.82528 0.0000 0.0000 -0.0084 ******* * Physical Quantities at step: 4650 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.85133 Hartree a.u. electrostatic energy = -22.94764 Hartree a.u. esr = 0.12405 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42158 Hartree a.u. n-l pseudopotential energy = 4.51834 Hartree a.u. exchange-correlation energy = -4.20382 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.49 -12.35 -8.52 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.861034E+00 0.155277E+00 0.158989E+01 H 0.481025E+00 -0.160009E+01 -0.760892E+00 O -0.392114E+00 -0.385480E+00 0.334844E+00 ATOMIC_VELOCITIES H 0.280158E-03 -0.176916E-03 -0.218457E-03 H 0.338729E-03 0.340502E-04 0.246386E-03 O -0.389891E-04 0.900037E-05 -0.175952E-05 Forces acting on atoms (au): H -0.182080E-02 0.821236E-03 0.146551E-02 H -0.215969E-02 -0.677920E-04 -0.155141E-02 O -0.190791E-02 0.816083E-03 -0.294141E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 32.31 1.6792 2 4.93 0.0253 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4650 0.00002 0.0 69.5 -17.20337 -17.20337 -17.20304 -17.82529 0.0000 0.0000 -0.0085 ******* writing restart file: .//cp_91.save restart file written in 0.784 sec. 4651 0.00002 0.0 71.8 -17.20337 -17.20337 -17.20303 -17.82530 0.0000 0.0000 -0.0085 ******* 4652 0.00002 0.0 74.1 -17.20338 -17.20338 -17.20302 -17.82531 0.0000 0.0000 -0.0086 ******* 4653 0.00002 0.0 76.3 -17.20338 -17.20338 -17.20302 -17.82532 0.0000 0.0000 -0.0086 ******* 4654 0.00002 0.0 78.6 -17.20338 -17.20338 -17.20301 -17.82533 0.0000 0.0000 -0.0086 ******* 4655 0.00002 0.0 80.8 -17.20339 -17.20339 -17.20300 -17.82534 0.0000 0.0000 -0.0087 ******* 4656 0.00002 0.0 83.0 -17.20339 -17.20339 -17.20300 -17.82535 0.0000 0.0000 -0.0087 ******* 4657 0.00002 0.0 85.2 -17.20339 -17.20339 -17.20299 -17.82537 0.0000 0.0000 -0.0088 ******* 4658 0.00002 0.0 87.3 -17.20340 -17.20340 -17.20298 -17.82538 0.0000 0.0000 -0.0088 ******* 4659 0.00002 0.0 89.4 -17.20340 -17.20340 -17.20297 -17.82539 0.0000 0.0000 -0.0089 ******* 4660 0.00002 0.0 91.5 -17.20340 -17.20340 -17.20296 -17.82541 0.0000 0.0000 -0.0089 ******* 4661 0.00003 0.0 93.6 -17.20340 -17.20340 -17.20296 -17.82542 0.0000 0.0000 -0.0089 ******* 4662 0.00003 0.0 95.6 -17.20340 -17.20340 -17.20295 -17.82544 0.0000 0.0000 -0.0090 ******* 4663 0.00003 0.0 97.6 -17.20340 -17.20340 -17.20294 -17.82545 0.0000 0.0000 -0.0090 ******* 4664 0.00003 0.0 99.5 -17.20340 -17.20340 -17.20293 -17.82547 0.0000 0.0000 -0.0091 ******* 4665 0.00003 0.0 101.4 -17.20340 -17.20340 -17.20292 -17.82549 0.0000 0.0000 -0.0091 ******* 4666 0.00003 0.0 103.3 -17.20340 -17.20340 -17.20291 -17.82550 0.0000 0.0000 -0.0092 ******* 4667 0.00003 0.0 105.1 -17.20340 -17.20340 -17.20290 -17.82552 0.0000 0.0000 -0.0092 ******* 4668 0.00003 0.0 106.8 -17.20340 -17.20340 -17.20289 -17.82554 0.0000 0.0000 -0.0092 ******* 4669 0.00003 0.0 108.5 -17.20340 -17.20340 -17.20289 -17.82556 0.0000 0.0000 -0.0093 ******* 4670 0.00003 0.0 110.1 -17.20340 -17.20340 -17.20288 -17.82557 0.0000 0.0000 -0.0093 ******* 4671 0.00003 0.0 111.7 -17.20340 -17.20340 -17.20287 -17.82559 0.0000 0.0000 -0.0094 ******* 4672 0.00003 0.0 113.2 -17.20339 -17.20339 -17.20286 -17.82561 0.0000 0.0000 -0.0094 ******* 4673 0.00003 0.0 114.6 -17.20339 -17.20339 -17.20285 -17.82563 0.0000 0.0000 -0.0094 ******* 4674 0.00003 0.0 116.0 -17.20339 -17.20339 -17.20284 -17.82565 0.0000 0.0000 -0.0095 ******* 4675 0.00004 0.0 117.3 -17.20338 -17.20338 -17.20283 -17.82567 0.0000 0.0000 -0.0095 ******* 4676 0.00004 0.0 118.5 -17.20338 -17.20338 -17.20282 -17.82570 0.0000 0.0000 -0.0096 ******* 4677 0.00004 0.0 119.6 -17.20337 -17.20337 -17.20281 -17.82572 0.0000 0.0000 -0.0096 ******* 4678 0.00004 0.0 120.6 -17.20337 -17.20337 -17.20280 -17.82574 0.0000 0.0000 -0.0097 ******* 4679 0.00004 0.0 121.6 -17.20336 -17.20336 -17.20279 -17.82576 0.0000 0.0000 -0.0097 ******* * Physical Quantities at step: 4680 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20336 Hartree a.u. kinetic energy = 7.85152 Hartree a.u. electrostatic energy = -22.94555 Hartree a.u. esr = 0.12301 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.42053 Hartree a.u. n-l pseudopotential energy = 4.51426 Hartree a.u. exchange-correlation energy = -4.20306 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.52 -12.20 -8.66 -6.54 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.891380E+00 0.136232E+00 0.156684E+01 H 0.517577E+00 -0.159655E+01 -0.734730E+00 O -0.396329E+00 -0.384503E+00 0.334648E+00 ATOMIC_VELOCITIES H 0.377750E-03 -0.229824E-03 -0.284393E-03 H 0.453287E-03 0.412155E-04 0.322044E-03 O -0.523542E-04 0.118820E-04 -0.237199E-05 Forces acting on atoms (au): H -0.634316E-02 0.422005E-02 0.428894E-02 H -0.758559E-02 -0.663915E-03 -0.506066E-02 O 0.600843E-02 -0.152820E-02 0.284724E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 56.79 1.7291 2 8.87 0.0262 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4680 0.00004 0.0 122.5 -17.20336 -17.20336 -17.20278 -17.82579 0.0000 0.0000 -0.0097 ******* writing restart file: .//cp_91.save restart file written in 0.786 sec. 4681 0.00004 0.0 123.2 -17.20335 -17.20335 -17.20277 -17.82581 0.0000 0.0000 -0.0098 ******* 4682 0.00004 0.0 123.9 -17.20334 -17.20334 -17.20276 -17.82583 0.0000 0.0000 -0.0098 ******* 4683 0.00004 0.0 124.5 -17.20334 -17.20334 -17.20274 -17.82586 0.0000 0.0000 -0.0099 ******* 4684 0.00004 0.0 125.0 -17.20333 -17.20333 -17.20273 -17.82588 0.0000 0.0000 -0.0099 ******* 4685 0.00004 0.0 125.4 -17.20332 -17.20332 -17.20272 -17.82590 0.0000 0.0000 -0.0099 ******* 4686 0.00004 0.0 125.7 -17.20331 -17.20331 -17.20271 -17.82593 0.0000 0.0000 -0.0100 ******* 4687 0.00004 0.0 126.0 -17.20330 -17.20330 -17.20270 -17.82595 0.0000 0.0000 -0.0100 ******* 4688 0.00004 0.0 126.1 -17.20329 -17.20329 -17.20269 -17.82598 0.0000 0.0000 -0.0101 ******* 4689 0.00004 0.0 126.1 -17.20328 -17.20328 -17.20268 -17.82600 0.0000 0.0000 -0.0101 ******* 4690 0.00004 0.0 126.0 -17.20327 -17.20327 -17.20267 -17.82603 0.0000 0.0000 -0.0101 ******* 4691 0.00004 0.0 125.8 -17.20326 -17.20326 -17.20266 -17.82606 0.0000 0.0000 -0.0102 ******* 4692 0.00004 0.0 125.5 -17.20325 -17.20325 -17.20265 -17.82608 0.0000 0.0000 -0.0102 ******* 4693 0.00004 0.0 125.1 -17.20323 -17.20323 -17.20264 -17.82611 0.0000 0.0000 -0.0103 ******* 4694 0.00004 0.0 124.6 -17.20322 -17.20322 -17.20263 -17.82613 0.0000 0.0000 -0.0103 ******* 4695 0.00004 0.0 123.9 -17.20320 -17.20320 -17.20262 -17.82616 0.0000 0.0000 -0.0103 ******* 4696 0.00004 0.0 123.2 -17.20319 -17.20319 -17.20261 -17.82618 0.0000 0.0000 -0.0104 ******* 4697 0.00004 0.0 122.4 -17.20318 -17.20318 -17.20260 -17.82621 0.0000 0.0000 -0.0104 ******* 4698 0.00004 0.0 121.5 -17.20316 -17.20316 -17.20259 -17.82624 0.0000 0.0000 -0.0105 ******* 4699 0.00004 0.0 120.4 -17.20315 -17.20315 -17.20258 -17.82626 0.0000 0.0000 -0.0105 ******* 4700 0.00004 0.0 119.3 -17.20313 -17.20313 -17.20257 -17.82629 0.0000 0.0000 -0.0105 ******* 4701 0.00004 0.0 118.0 -17.20312 -17.20312 -17.20256 -17.82632 0.0000 0.0000 -0.0106 ******* 4702 0.00004 0.0 116.7 -17.20310 -17.20310 -17.20255 -17.82634 0.0000 0.0000 -0.0106 ******* 4703 0.00004 0.0 115.2 -17.20309 -17.20309 -17.20254 -17.82637 0.0000 0.0000 -0.0107 ******* 4704 0.00004 0.0 113.7 -17.20307 -17.20307 -17.20253 -17.82639 0.0000 0.0000 -0.0107 ******* 4705 0.00004 0.0 112.1 -17.20305 -17.20305 -17.20252 -17.82642 0.0000 0.0000 -0.0107 ******* 4706 0.00004 0.0 110.3 -17.20304 -17.20304 -17.20251 -17.82645 0.0000 0.0000 -0.0108 ******* 4707 0.00004 0.0 108.5 -17.20302 -17.20302 -17.20251 -17.82647 0.0000 0.0000 -0.0108 ******* 4708 0.00004 0.0 106.6 -17.20300 -17.20300 -17.20250 -17.82650 0.0000 0.0000 -0.0109 ******* 4709 0.00004 0.0 104.6 -17.20299 -17.20299 -17.20249 -17.82652 0.0000 0.0000 -0.0109 ******* * Physical Quantities at step: 4710 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20297 Hartree a.u. kinetic energy = 7.84954 Hartree a.u. electrostatic energy = -22.94310 Hartree a.u. esr = 0.12122 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41724 Hartree a.u. n-l pseudopotential energy = 4.50917 Hartree a.u. exchange-correlation energy = -4.20134 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.55 -12.02 -8.81 -6.55 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.925040E+00 0.117530E+00 0.154049E+01 H 0.557850E+00 -0.159318E+01 -0.705538E+00 O -0.400987E+00 -0.383537E+00 0.334469E+00 ATOMIC_VELOCITIES H 0.343917E-03 -0.161206E-03 -0.289524E-03 H 0.409920E-03 0.303657E-04 0.309733E-03 O -0.474907E-04 0.824278E-05 -0.127310E-05 Forces acting on atoms (au): H -0.968454E-02 0.634169E-02 0.646125E-02 H -0.115696E-01 -0.999469E-03 -0.761557E-02 O 0.136742E-01 -0.372285E-02 0.696946E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 47.67 1.7869 2 7.14 0.0271 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4710 0.00004 0.0 102.5 -17.20297 -17.20297 -17.20248 -17.82655 0.0000 0.0000 -0.0110 ******* writing restart file: .//cp_91.save restart file written in 0.774 sec. 4711 0.00004 0.0 100.3 -17.20295 -17.20295 -17.20248 -17.82657 0.0000 0.0000 -0.0110 ******* 4712 0.00004 0.0 98.1 -17.20293 -17.20293 -17.20247 -17.82660 0.0000 0.0000 -0.0110 ******* 4713 0.00004 0.0 95.8 -17.20292 -17.20292 -17.20246 -17.82662 0.0000 0.0000 -0.0111 ******* 4714 0.00004 0.0 93.4 -17.20290 -17.20290 -17.20246 -17.82665 0.0000 0.0000 -0.0111 ******* 4715 0.00004 0.0 90.9 -17.20288 -17.20288 -17.20245 -17.82667 0.0000 0.0000 -0.0112 ******* 4716 0.00004 0.0 88.4 -17.20286 -17.20286 -17.20244 -17.82669 0.0000 0.0000 -0.0112 ******* 4717 0.00004 0.0 85.8 -17.20285 -17.20285 -17.20244 -17.82672 0.0000 0.0000 -0.0113 ******* 4718 0.00004 0.0 83.2 -17.20283 -17.20283 -17.20243 -17.82674 0.0000 0.0000 -0.0113 ******* 4719 0.00004 0.0 80.6 -17.20281 -17.20281 -17.20243 -17.82676 0.0000 0.0000 -0.0113 ******* 4720 0.00004 0.0 77.9 -17.20279 -17.20279 -17.20242 -17.82679 0.0000 0.0000 -0.0114 ******* 4721 0.00004 0.0 75.1 -17.20278 -17.20278 -17.20242 -17.82681 0.0000 0.0000 -0.0114 ******* 4722 0.00003 0.0 72.4 -17.20276 -17.20276 -17.20242 -17.82683 0.0000 0.0000 -0.0115 ******* 4723 0.00003 0.0 69.6 -17.20274 -17.20274 -17.20241 -17.82685 0.0000 0.0000 -0.0115 ******* 4724 0.00003 0.0 66.8 -17.20273 -17.20273 -17.20241 -17.82687 0.0000 0.0000 -0.0116 ******* 4725 0.00003 0.0 64.0 -17.20271 -17.20271 -17.20241 -17.82689 0.0000 0.0000 -0.0116 ******* 4726 0.00003 0.0 61.2 -17.20269 -17.20269 -17.20240 -17.82691 0.0000 0.0000 -0.0116 ******* 4727 0.00003 0.0 58.4 -17.20268 -17.20268 -17.20240 -17.82693 0.0000 0.0000 -0.0117 ******* 4728 0.00003 0.0 55.6 -17.20266 -17.20266 -17.20240 -17.82694 0.0000 0.0000 -0.0117 ******* 4729 0.00003 0.0 52.8 -17.20265 -17.20265 -17.20240 -17.82696 0.0000 0.0000 -0.0118 ******* 4730 0.00003 0.0 50.1 -17.20263 -17.20263 -17.20240 -17.82698 0.0000 0.0000 -0.0118 ******* 4731 0.00003 0.0 47.4 -17.20262 -17.20262 -17.20240 -17.82699 0.0000 0.0000 -0.0119 ******* 4732 0.00003 0.0 44.8 -17.20261 -17.20261 -17.20239 -17.82701 0.0000 0.0000 -0.0119 ******* 4733 0.00002 0.0 42.2 -17.20259 -17.20259 -17.20239 -17.82702 0.0000 0.0000 -0.0120 ******* 4734 0.00002 0.0 39.7 -17.20258 -17.20258 -17.20239 -17.82704 0.0000 0.0000 -0.0120 ******* 4735 0.00002 0.0 37.2 -17.20257 -17.20257 -17.20239 -17.82705 0.0000 0.0000 -0.0121 ******* 4736 0.00002 0.0 34.9 -17.20256 -17.20256 -17.20239 -17.82707 0.0000 0.0000 -0.0121 ******* 4737 0.00002 0.0 32.7 -17.20255 -17.20255 -17.20239 -17.82708 0.0000 0.0000 -0.0121 ******* 4738 0.00002 0.0 30.5 -17.20254 -17.20254 -17.20239 -17.82709 0.0000 0.0000 -0.0122 ******* 4739 0.00002 0.0 28.5 -17.20253 -17.20253 -17.20239 -17.82710 0.0000 0.0000 -0.0122 ******* * Physical Quantities at step: 4740 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20252 Hartree a.u. kinetic energy = 7.84742 Hartree a.u. electrostatic energy = -22.94103 Hartree a.u. esr = 0.12009 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41481 Hartree a.u. n-l pseudopotential energy = 4.50581 Hartree a.u. exchange-correlation energy = -4.19990 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.58 -11.91 -8.91 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.948433E+00 0.112593E+00 0.151733E+01 H 0.585246E+00 -0.159225E+01 -0.682654E+00 O -0.404186E+00 -0.383284E+00 0.334487E+00 ATOMIC_VELOCITIES H 0.149851E-03 0.875112E-04 -0.207837E-03 H 0.164064E-03 -0.205845E-04 0.174641E-03 O -0.197762E-04 -0.421629E-05 0.209133E-05 Forces acting on atoms (au): H -0.915534E-02 0.544947E-02 0.744571E-02 H -0.110963E-01 -0.131021E-02 -0.824511E-02 O 0.158260E-01 -0.393725E-02 0.632485E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 12.68 1.8234 2 1.27 0.0276 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4740 0.00002 0.0 26.6 -17.20252 -17.20252 -17.20239 -17.82711 0.0000 0.0000 -0.0123 ******* writing restart file: .//cp_91.save restart file written in 0.796 sec. 4741 0.00002 0.0 24.9 -17.20251 -17.20251 -17.20240 -17.82712 0.0000 0.0000 -0.0123 ******* 4742 0.00002 0.0 23.3 -17.20251 -17.20251 -17.20240 -17.82713 0.0000 0.0000 -0.0124 ******* 4743 0.00001 0.0 21.9 -17.20250 -17.20250 -17.20240 -17.82714 0.0000 0.0000 -0.0124 ******* 4744 0.00001 0.0 20.7 -17.20250 -17.20250 -17.20240 -17.82715 0.0000 0.0000 -0.0125 ******* 4745 0.00001 0.0 19.7 -17.20249 -17.20249 -17.20240 -17.82716 0.0000 0.0000 -0.0125 ******* 4746 0.00001 0.0 18.9 -17.20249 -17.20249 -17.20240 -17.82717 0.0000 0.0000 -0.0126 ******* 4747 0.00001 0.0 18.3 -17.20248 -17.20248 -17.20240 -17.82718 0.0000 0.0000 -0.0126 ******* 4748 0.00001 0.0 17.9 -17.20248 -17.20248 -17.20240 -17.82718 0.0000 0.0000 -0.0127 ******* 4749 0.00001 0.0 17.8 -17.20248 -17.20248 -17.20240 -17.82719 0.0000 0.0000 -0.0127 ******* 4750 0.00001 0.0 18.0 -17.20248 -17.20248 -17.20240 -17.82720 0.0000 0.0000 -0.0127 ******* 4751 0.00001 0.0 18.4 -17.20248 -17.20248 -17.20239 -17.82720 0.0000 0.0000 -0.0128 ******* 4752 0.00001 0.0 19.2 -17.20248 -17.20248 -17.20239 -17.82721 0.0000 0.0000 -0.0128 ******* 4753 0.00001 0.0 20.3 -17.20249 -17.20249 -17.20239 -17.82721 0.0000 0.0000 -0.0129 ******* 4754 0.00001 0.0 21.7 -17.20249 -17.20249 -17.20239 -17.82722 0.0000 0.0000 -0.0129 ******* 4755 0.00001 0.0 23.5 -17.20249 -17.20249 -17.20238 -17.82722 0.0000 0.0000 -0.0130 ******* 4756 0.00001 0.0 25.6 -17.20250 -17.20250 -17.20238 -17.82723 0.0000 0.0000 -0.0130 ******* 4757 0.00001 0.0 28.1 -17.20251 -17.20251 -17.20237 -17.82723 0.0000 0.0000 -0.0131 ******* 4758 0.00001 0.0 31.1 -17.20251 -17.20251 -17.20237 -17.82724 0.0000 0.0000 -0.0131 ******* 4759 0.00001 0.0 34.4 -17.20252 -17.20252 -17.20236 -17.82724 0.0000 0.0000 -0.0132 ******* 4760 0.00001 0.0 38.2 -17.20253 -17.20253 -17.20235 -17.82724 0.0000 0.0000 -0.0132 ******* 4761 0.00001 0.0 42.5 -17.20254 -17.20254 -17.20234 -17.82725 0.0000 0.0000 -0.0133 ******* 4762 0.00001 0.0 47.3 -17.20255 -17.20255 -17.20233 -17.82725 0.0000 0.0000 -0.0133 ******* 4763 0.00001 0.0 52.6 -17.20256 -17.20256 -17.20231 -17.82726 0.0000 0.0000 -0.0133 ******* 4764 0.00001 0.0 58.4 -17.20258 -17.20258 -17.20230 -17.82726 0.0000 0.0000 -0.0134 ******* 4765 0.00001 0.0 64.7 -17.20259 -17.20259 -17.20228 -17.82727 0.0000 0.0000 -0.0134 ******* 4766 0.00001 0.0 71.7 -17.20260 -17.20260 -17.20226 -17.82728 0.0000 0.0000 -0.0135 ******* 4767 0.00001 0.0 79.2 -17.20262 -17.20262 -17.20224 -17.82728 0.0000 0.0000 -0.0135 ******* 4768 0.00001 0.0 87.4 -17.20263 -17.20263 -17.20222 -17.82729 0.0000 0.0000 -0.0136 ******* 4769 0.00001 0.0 96.2 -17.20265 -17.20265 -17.20219 -17.82730 0.0000 0.0000 -0.0136 ******* * Physical Quantities at step: 4770 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20266 Hartree a.u. kinetic energy = 7.84660 Hartree a.u. electrostatic energy = -22.94147 Hartree a.u. esr = 0.12014 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41433 Hartree a.u. n-l pseudopotential energy = 4.50633 Hartree a.u. exchange-correlation energy = -4.19980 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.57 -11.95 -8.89 -6.56 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.947441E+00 0.140996E+00 0.150624E+01 H 0.581065E+00 -0.159950E+01 -0.678813E+00 O -0.403860E+00 -0.384617E+00 0.334943E+00 ATOMIC_VELOCITIES H -0.199073E-03 0.594417E-03 -0.244312E-04 H -0.293808E-03 -0.157347E-03 -0.115506E-03 O 0.310508E-04 -0.275348E-04 0.881586E-05 Forces acting on atoms (au): H -0.369510E-02 -0.145465E-02 0.509346E-02 H -0.410418E-02 -0.365428E-04 -0.453486E-02 O 0.112201E-01 -0.144422E-02 0.663872E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 50.09 1.8015 2 5.53 0.0272 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4770 0.00002 0.0 105.7 -17.20266 -17.20266 -17.20216 -17.82731 0.0000 0.0000 -0.0137 ******* writing restart file: .//cp_91.save restart file written in 0.812 sec. 4771 0.00002 0.0 115.9 -17.20268 -17.20268 -17.20213 -17.82732 0.0000 0.0000 -0.0137 ******* 4772 0.00002 0.0 126.8 -17.20270 -17.20270 -17.20210 -17.82733 0.0000 0.0000 -0.0137 ******* 4773 0.00002 0.0 138.5 -17.20272 -17.20272 -17.20206 -17.82734 0.0000 0.0000 -0.0138 ******* 4774 0.00002 0.0 151.0 -17.20273 -17.20273 -17.20202 -17.82735 0.0000 0.0000 -0.0138 ******* 4775 0.00003 0.0 164.2 -17.20275 -17.20275 -17.20197 -17.82737 0.0000 0.0000 -0.0139 ******* 4776 0.00003 0.0 178.3 -17.20277 -17.20277 -17.20192 -17.82738 0.0000 0.0000 -0.0139 ******* 4777 0.00003 0.0 193.3 -17.20279 -17.20279 -17.20187 -17.82740 0.0000 0.0000 -0.0139 ******* 4778 0.00004 0.0 209.1 -17.20280 -17.20280 -17.20181 -17.82742 0.0000 0.0000 -0.0140 ******* 4779 0.00004 0.0 225.9 -17.20282 -17.20282 -17.20175 -17.82744 0.0000 0.0000 -0.0140 ******* 4780 0.00004 0.0 243.6 -17.20284 -17.20284 -17.20168 -17.82746 0.0000 0.0000 -0.0140 ******* 4781 0.00005 0.0 262.3 -17.20286 -17.20286 -17.20161 -17.82749 0.0000 0.0000 -0.0141 ******* 4782 0.00005 0.0 282.0 -17.20287 -17.20287 -17.20153 -17.82752 0.0000 0.0000 -0.0141 ******* 4783 0.00006 0.0 302.7 -17.20289 -17.20289 -17.20145 -17.82755 0.0000 0.0000 -0.0141 ******* 4784 0.00006 0.0 324.5 -17.20290 -17.20290 -17.20136 -17.82758 0.0000 0.0000 -0.0142 ******* 4785 0.00006 0.0 347.4 -17.20292 -17.20292 -17.20127 -17.82762 0.0000 0.0000 -0.0142 ******* 4786 0.00007 0.0 371.4 -17.20293 -17.20293 -17.20117 -17.82766 0.0000 0.0000 -0.0142 ******* 4787 0.00008 0.0 396.5 -17.20294 -17.20294 -17.20106 -17.82770 0.0000 0.0000 -0.0142 ******* 4788 0.00008 0.0 422.8 -17.20295 -17.20295 -17.20094 -17.82774 0.0000 0.0000 -0.0143 ******* 4789 0.00009 0.0 450.4 -17.20296 -17.20296 -17.20082 -17.82779 0.0000 0.0000 -0.0143 ******* 4790 0.00009 0.0 479.1 -17.20297 -17.20297 -17.20069 -17.82784 0.0000 0.0000 -0.0143 ******* 4791 0.00010 0.0 509.2 -17.20297 -17.20297 -17.20055 -17.82790 0.0000 0.0000 -0.0143 ******* 4792 0.00011 0.0 540.4 -17.20297 -17.20297 -17.20041 -17.82796 0.0000 0.0000 -0.0143 ******* 4793 0.00012 0.0 573.0 -17.20297 -17.20297 -17.20025 -17.82803 0.0000 0.0000 -0.0143 ******* 4794 0.00012 0.0 607.0 -17.20297 -17.20297 -17.20009 -17.82810 0.0000 0.0000 -0.0144 ******* 4795 0.00013 0.0 642.2 -17.20296 -17.20296 -17.19991 -17.82817 0.0000 0.0000 -0.0144 ******* 4796 0.00014 0.0 678.8 -17.20296 -17.20296 -17.19973 -17.82825 0.0000 0.0000 -0.0144 ******* 4797 0.00015 0.0 716.8 -17.20294 -17.20294 -17.19954 -17.82833 0.0000 0.0000 -0.0144 ******* 4798 0.00016 0.0 756.2 -17.20293 -17.20293 -17.19934 -17.82842 0.0000 0.0000 -0.0144 ******* 4799 0.00017 0.0 797.0 -17.20291 -17.20291 -17.19912 -17.82852 0.0000 0.0000 -0.0144 ******* * Physical Quantities at step: 4800 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20289 Hartree a.u. kinetic energy = 7.84445 Hartree a.u. electrostatic energy = -22.94634 Hartree a.u. esr = 0.12045 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.41232 Hartree a.u. n-l pseudopotential energy = 4.51178 Hartree a.u. exchange-correlation energy = -4.20046 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.47 -12.21 -8.63 -6.53 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.906686E+00 0.230031E+00 0.151339E+01 H 0.525190E+00 -0.162322E+01 -0.707236E+00 O -0.397773E+00 -0.388732E+00 0.336283E+00 ATOMIC_VELOCITIES H -0.745798E-03 0.144533E-02 0.166337E-03 H -0.988227E-03 -0.377703E-03 -0.526630E-03 O 0.109241E-03 -0.672590E-04 0.226980E-04 Forces acting on atoms (au): H 0.708487E-02 -0.177602E-01 -0.202309E-02 H 0.106289E-01 0.480895E-02 0.539563E-02 O -0.524392E-03 0.459073E-02 -0.115253E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 393.54 1.6873 2 52.11 0.0251 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4800 0.00018 0.0 839.2 -17.20289 -17.20289 -17.19890 -17.82862 0.0000 0.0000 -0.0144 ******* writing restart file: .//cp_91.save restart file written in 0.781 sec. 4801 0.00019 0.0 882.8 -17.20286 -17.20286 -17.19867 -17.82873 0.0000 0.0000 -0.0144 ******* 4802 0.00020 0.0 927.8 -17.20283 -17.20283 -17.19842 -17.82885 0.0000 0.0000 -0.0144 ******* 4803 0.00021 0.0 974.1 -17.20279 -17.20279 -17.19816 -17.82897 0.0000 0.0000 -0.0144 ******* 4804 0.00023 0.0 1021.9 -17.20275 -17.20275 -17.19790 -17.82910 0.0000 0.0000 -0.0144 ******* 4805 0.00024 0.0 1071.1 -17.20270 -17.20270 -17.19762 -17.82923 0.0000 0.0000 -0.0143 ******* 4806 0.00025 0.0 1121.6 -17.20265 -17.20265 -17.19732 -17.82937 0.0000 0.0000 -0.0143 ******* 4807 0.00026 0.0 1173.4 -17.20259 -17.20259 -17.19702 -17.82952 0.0000 0.0000 -0.0143 ******* 4808 0.00028 0.0 1226.5 -17.20253 -17.20253 -17.19670 -17.82968 0.0000 0.0000 -0.0143 ******* 4809 0.00029 0.0 1280.9 -17.20246 -17.20246 -17.19637 -17.82985 0.0000 0.0000 -0.0143 ******* 4810 0.00031 0.0 1336.5 -17.20238 -17.20238 -17.19603 -17.83002 0.0000 0.0000 -0.0142 ******* 4811 0.00032 0.0 1393.2 -17.20230 -17.20230 -17.19568 -17.83021 0.0000 0.0000 -0.0142 ******* 4812 0.00034 0.0 1451.1 -17.20220 -17.20220 -17.19531 -17.83040 0.0000 0.0000 -0.0142 ******* 4813 0.00035 0.0 1509.9 -17.20211 -17.20211 -17.19493 -17.83060 0.0000 0.0000 -0.0141 ******* 4814 0.00037 0.0 1569.8 -17.20200 -17.20200 -17.19454 -17.83082 0.0000 0.0000 -0.0141 ******* 4815 0.00039 0.0 1630.5 -17.20189 -17.20189 -17.19414 -17.83104 0.0000 0.0000 -0.0140 ******* 4816 0.00040 0.0 1691.9 -17.20177 -17.20177 -17.19373 -17.83127 0.0000 0.0000 -0.0140 ******* 4817 0.00042 0.0 1754.0 -17.20164 -17.20164 -17.19330 -17.83151 0.0000 0.0000 -0.0139 ******* 4818 0.00044 0.0 1816.7 -17.20150 -17.20150 -17.19287 -17.83176 0.0000 0.0000 -0.0139 ******* 4819 0.00046 0.0 1879.8 -17.20135 -17.20135 -17.19242 -17.83203 0.0000 0.0000 -0.0138 ******* 4820 0.00048 0.0 1943.2 -17.20120 -17.20120 -17.19197 -17.83230 0.0000 0.0000 -0.0137 ******* 4821 0.00049 0.0 2006.8 -17.20103 -17.20103 -17.19150 -17.83259 0.0000 0.0000 -0.0137 ******* 4822 0.00051 0.0 2070.4 -17.20086 -17.20086 -17.19102 -17.83288 0.0000 0.0000 -0.0136 ******* 4823 0.00053 0.0 2133.8 -17.20067 -17.20067 -17.19054 -17.83319 0.0000 0.0000 -0.0135 ******* 4824 0.00055 0.0 2196.9 -17.20048 -17.20048 -17.19005 -17.83351 0.0000 0.0000 -0.0134 ******* 4825 0.00057 0.0 2259.5 -17.20028 -17.20028 -17.18955 -17.83384 0.0000 0.0000 -0.0133 ******* 4826 0.00059 0.0 2321.4 -17.20007 -17.20007 -17.18905 -17.83419 0.0000 0.0000 -0.0132 ******* 4827 0.00061 0.0 2382.4 -17.19985 -17.19985 -17.18854 -17.83454 0.0000 0.0000 -0.0132 ******* 4828 0.00063 0.0 2442.4 -17.19962 -17.19962 -17.18802 -17.83491 0.0000 0.0000 -0.0131 ******* 4829 0.00065 0.0 2501.2 -17.19938 -17.19938 -17.18750 -17.83529 0.0000 0.0000 -0.0130 ******* * Physical Quantities at step: 4830 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.19914 Hartree a.u. kinetic energy = 7.83701 Hartree a.u. electrostatic energy = -22.95620 Hartree a.u. esr = 0.12003 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40293 Hartree a.u. n-l pseudopotential energy = 4.52321 Hartree a.u. exchange-correlation energy = -4.20023 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.27 -12.68 -8.09 -6.47 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.807430E+00 0.407577E+00 0.152678E+01 H 0.399901E+00 -0.166557E+01 -0.770930E+00 O -0.383627E+00 -0.397249E+00 0.339452E+00 ATOMIC_VELOCITIES H -0.146043E-02 0.246938E-02 0.349100E-04 H -0.175900E-02 -0.523172E-03 -0.834513E-03 O 0.202820E-03 -0.122608E-03 0.503739E-04 Forces acting on atoms (au): H 0.230679E-01 -0.425085E-01 -0.999122E-02 H 0.318753E-01 0.118321E-01 0.180527E-01 O -0.221710E-01 0.165047E-01 -0.303105E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1189.10 1.4775 2 180.23 0.0209 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4830 0.00067 0.0 2558.4 -17.19914 -17.19914 -17.18699 -17.83568 0.0000 0.0000 -0.0129 ******* writing restart file: .//cp_91.save restart file written in 0.813 sec. 4831 0.00069 0.0 2614.0 -17.19888 -17.19888 -17.18646 -17.83608 0.0000 0.0000 -0.0127 ******* 4832 0.00071 0.0 2667.7 -17.19862 -17.19862 -17.18594 -17.83650 0.0000 0.0000 -0.0126 ******* 4833 0.00073 0.0 2719.3 -17.19834 -17.19834 -17.18543 -17.83692 0.0000 0.0000 -0.0125 ******* 4834 0.00075 0.0 2768.7 -17.19806 -17.19806 -17.18491 -17.83736 0.0000 0.0000 -0.0124 ******* 4835 0.00077 0.0 2815.5 -17.19777 -17.19777 -17.18440 -17.83782 0.0000 0.0000 -0.0123 ******* 4836 0.00079 0.0 2859.6 -17.19747 -17.19747 -17.18389 -17.83828 0.0000 0.0000 -0.0122 ******* 4837 0.00081 0.0 2900.8 -17.19717 -17.19717 -17.18339 -17.83875 0.0000 0.0000 -0.0120 ******* 4838 0.00083 0.0 2939.0 -17.19685 -17.19685 -17.18289 -17.83923 0.0000 0.0000 -0.0119 ******* 4839 0.00084 0.0 2973.9 -17.19653 -17.19653 -17.18241 -17.83973 0.0000 0.0000 -0.0118 ******* 4840 0.00086 0.0 3005.4 -17.19621 -17.19621 -17.18193 -17.84023 0.0000 0.0000 -0.0117 ******* 4841 0.00088 0.0 3033.3 -17.19587 -17.19587 -17.18147 -17.84075 0.0000 0.0000 -0.0115 ******* 4842 0.00089 0.0 3057.5 -17.19554 -17.19554 -17.18101 -17.84128 0.0000 0.0000 -0.0114 ******* 4843 0.00091 0.0 3077.9 -17.19519 -17.19519 -17.18057 -17.84181 0.0000 0.0000 -0.0112 ******* 4844 0.00092 0.0 3094.4 -17.19485 -17.19485 -17.18015 -17.84235 0.0000 0.0000 -0.0111 ******* 4845 0.00093 0.0 3106.9 -17.19450 -17.19450 -17.17974 -17.84291 0.0000 0.0000 -0.0110 ******* 4846 0.00095 0.0 3115.3 -17.19414 -17.19414 -17.17934 -17.84347 0.0000 0.0000 -0.0108 ******* 4847 0.00096 0.0 3119.6 -17.19378 -17.19378 -17.17897 -17.84403 0.0000 0.0000 -0.0107 ******* 4848 0.00097 0.0 3119.8 -17.19343 -17.19343 -17.17861 -17.84461 0.0000 0.0000 -0.0106 ******* 4849 0.00098 0.0 3115.9 -17.19306 -17.19306 -17.17826 -17.84519 0.0000 0.0000 -0.0104 ******* 4850 0.00098 0.0 3107.9 -17.19270 -17.19270 -17.17794 -17.84577 0.0000 0.0000 -0.0103 ******* 4851 0.00099 0.0 3095.7 -17.19234 -17.19234 -17.17764 -17.84637 0.0000 0.0000 -0.0101 ******* 4852 0.00100 0.0 3079.6 -17.19198 -17.19198 -17.17735 -17.84696 0.0000 0.0000 -0.0100 ******* 4853 0.00100 0.0 3059.6 -17.19162 -17.19162 -17.17709 -17.84756 0.0000 0.0000 -0.0099 ******* 4854 0.00101 0.0 3035.8 -17.19126 -17.19126 -17.17684 -17.84816 0.0000 0.0000 -0.0097 ******* 4855 0.00101 0.0 3008.3 -17.19091 -17.19091 -17.17662 -17.84877 0.0000 0.0000 -0.0096 ******* 4856 0.00101 0.0 2977.3 -17.19055 -17.19055 -17.17641 -17.84937 0.0000 0.0000 -0.0095 ******* 4857 0.00101 0.0 2942.9 -17.19021 -17.19021 -17.17623 -17.84998 0.0000 0.0000 -0.0093 ******* 4858 0.00101 0.0 2905.2 -17.18986 -17.18986 -17.17606 -17.85059 0.0000 0.0000 -0.0092 ******* 4859 0.00101 0.0 2864.6 -17.18952 -17.18952 -17.17591 -17.85119 0.0000 0.0000 -0.0091 ******* * Physical Quantities at step: 4860 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18918 Hartree a.u. kinetic energy = 7.82565 Hartree a.u. electrostatic energy = -22.96701 Hartree a.u. esr = 0.12011 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.38964 Hartree a.u. n-l pseudopotential energy = 4.54012 Hartree a.u. exchange-correlation energy = -4.19831 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.08 -13.19 -7.47 -6.41 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.658038E+00 0.646286E+00 0.149785E+01 H 0.233817E+00 -0.170429E+01 -0.840082E+00 O -0.363752E+00 -0.409848E+00 0.345632E+00 ATOMIC_VELOCITIES H -0.169273E-02 0.257350E-02 -0.779291E-03 H -0.170038E-02 -0.253280E-03 -0.593720E-03 O 0.213761E-03 -0.146171E-03 0.864978E-04 Forces acting on atoms (au): H 0.361155E-01 -0.571738E-01 -0.804649E-02 H 0.455274E-01 0.134655E-01 0.208685E-01 O -0.514666E-01 0.296813E-01 -0.544001E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1296.19 1.2539 2 228.85 0.0155 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4860 0.00101 0.0 2821.2 -17.18918 -17.18918 -17.17578 -17.85180 0.0000 0.0000 -0.0090 ******* writing restart file: .//cp_91.save restart file written in 0.785 sec. 4861 0.00100 0.0 2775.2 -17.18886 -17.18886 -17.17567 -17.85240 0.0000 0.0000 -0.0088 ******* 4862 0.00100 0.0 2726.9 -17.18853 -17.18853 -17.17558 -17.85300 0.0000 0.0000 -0.0087 ******* 4863 0.00099 0.0 2676.4 -17.18822 -17.18822 -17.17551 -17.85360 0.0000 0.0000 -0.0086 ******* 4864 0.00098 0.0 2624.0 -17.18791 -17.18791 -17.17545 -17.85420 0.0000 0.0000 -0.0085 ******* 4865 0.00097 0.0 2569.9 -17.18761 -17.18761 -17.17540 -17.85479 0.0000 0.0000 -0.0084 ******* 4866 0.00096 0.0 2514.5 -17.18732 -17.18732 -17.17537 -17.85537 0.0000 0.0000 -0.0083 ******* 4867 0.00095 0.0 2457.9 -17.18703 -17.18703 -17.17536 -17.85595 0.0000 0.0000 -0.0082 ******* 4868 0.00094 0.0 2400.3 -17.18676 -17.18676 -17.17535 -17.85652 0.0000 0.0000 -0.0081 ******* 4869 0.00093 0.0 2342.1 -17.18649 -17.18649 -17.17537 -17.85709 0.0000 0.0000 -0.0080 ******* 4870 0.00092 0.0 2283.5 -17.18623 -17.18623 -17.17539 -17.85765 0.0000 0.0000 -0.0079 ******* 4871 0.00090 0.0 2224.6 -17.18599 -17.18599 -17.17542 -17.85820 0.0000 0.0000 -0.0078 ******* 4872 0.00089 0.0 2165.7 -17.18575 -17.18575 -17.17546 -17.85874 0.0000 0.0000 -0.0077 ******* 4873 0.00088 0.0 2107.1 -17.18552 -17.18552 -17.17551 -17.85928 0.0000 0.0000 -0.0077 ******* 4874 0.00086 0.0 2048.9 -17.18531 -17.18531 -17.17557 -17.85980 0.0000 0.0000 -0.0076 ******* 4875 0.00085 0.0 1991.3 -17.18510 -17.18510 -17.17564 -17.86032 0.0000 0.0000 -0.0075 ******* 4876 0.00083 0.0 1934.5 -17.18491 -17.18491 -17.17572 -17.86083 0.0000 0.0000 -0.0074 ******* 4877 0.00081 0.0 1878.8 -17.18472 -17.18472 -17.17580 -17.86133 0.0000 0.0000 -0.0074 ******* 4878 0.00080 0.0 1824.2 -17.18455 -17.18455 -17.17588 -17.86181 0.0000 0.0000 -0.0073 ******* 4879 0.00078 0.0 1771.0 -17.18438 -17.18438 -17.17597 -17.86229 0.0000 0.0000 -0.0072 ******* 4880 0.00077 0.0 1719.2 -17.18423 -17.18423 -17.17607 -17.86276 0.0000 0.0000 -0.0072 ******* 4881 0.00075 0.0 1669.1 -17.18409 -17.18409 -17.17616 -17.86322 0.0000 0.0000 -0.0071 ******* 4882 0.00073 0.0 1620.7 -17.18396 -17.18396 -17.17626 -17.86367 0.0000 0.0000 -0.0071 ******* 4883 0.00072 0.0 1574.1 -17.18384 -17.18384 -17.17636 -17.86411 0.0000 0.0000 -0.0070 ******* 4884 0.00070 0.0 1529.6 -17.18373 -17.18373 -17.17647 -17.86454 0.0000 0.0000 -0.0070 ******* 4885 0.00068 0.0 1487.1 -17.18363 -17.18363 -17.17657 -17.86496 0.0000 0.0000 -0.0069 ******* 4886 0.00067 0.0 1446.7 -17.18355 -17.18355 -17.17667 -17.86537 0.0000 0.0000 -0.0069 ******* 4887 0.00065 0.0 1408.6 -17.18347 -17.18347 -17.17678 -17.86577 0.0000 0.0000 -0.0069 ******* 4888 0.00064 0.0 1372.8 -17.18340 -17.18340 -17.17688 -17.86616 0.0000 0.0000 -0.0068 ******* 4889 0.00062 0.0 1339.4 -17.18335 -17.18335 -17.17698 -17.86654 0.0000 0.0000 -0.0068 ******* * Physical Quantities at step: 4890 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18330 Hartree a.u. kinetic energy = 7.83181 Hartree a.u. electrostatic energy = -22.97053 Hartree a.u. esr = 0.12874 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.40289 Hartree a.u. n-l pseudopotential energy = 4.56059 Hartree a.u. exchange-correlation energy = -4.20227 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.14 -13.56 -7.22 -6.44 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.536687E+00 0.833797E+00 0.138314E+01 H 0.132163E+00 -0.170348E+01 -0.869584E+00 O -0.349703E+00 -0.421712E+00 0.354717E+00 ATOMIC_VELOCITIES H -0.845189E-03 0.153459E-02 -0.171055E-02 H -0.425136E-03 0.260429E-03 -0.995503E-04 O 0.800287E-04 -0.113084E-03 0.114034E-03 Forces acting on atoms (au): H 0.367434E-01 -0.413295E-01 0.724681E-02 H 0.379304E-01 0.505087E-02 0.815383E-02 O -0.680698E-01 0.228416E-01 -0.665080E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 604.77 1.0984 2 98.84 0.0114 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4890 0.00061 0.0 1308.4 -17.18330 -17.18330 -17.17709 -17.86691 0.0000 0.0000 -0.0068 ******* writing restart file: .//cp_91.save restart file written in 0.773 sec. 4891 0.00059 0.0 1279.9 -17.18327 -17.18327 -17.17719 -17.86728 0.0000 0.0000 -0.0067 ******* 4892 0.00058 0.0 1253.9 -17.18324 -17.18324 -17.17729 -17.86763 0.0000 0.0000 -0.0067 ******* 4893 0.00057 0.0 1230.4 -17.18323 -17.18323 -17.17738 -17.86798 0.0000 0.0000 -0.0067 ******* 4894 0.00055 0.0 1209.6 -17.18322 -17.18322 -17.17748 -17.86832 0.0000 0.0000 -0.0067 ******* 4895 0.00054 0.0 1191.4 -17.18323 -17.18323 -17.17757 -17.86865 0.0000 0.0000 -0.0066 ******* 4896 0.00053 0.0 1175.8 -17.18324 -17.18324 -17.17766 -17.86898 0.0000 0.0000 -0.0066 ******* 4897 0.00052 0.0 1162.8 -17.18327 -17.18327 -17.17775 -17.86929 0.0000 0.0000 -0.0066 ******* 4898 0.00051 0.0 1152.6 -17.18331 -17.18331 -17.17783 -17.86960 0.0000 0.0000 -0.0066 ******* 4899 0.00050 0.0 1145.0 -17.18335 -17.18335 -17.17791 -17.86991 0.0000 0.0000 -0.0066 ******* 4900 0.00049 0.0 1140.2 -17.18340 -17.18340 -17.17799 -17.87021 0.0000 0.0000 -0.0065 ******* 4901 0.00048 0.0 1138.0 -17.18347 -17.18347 -17.17806 -17.87050 0.0000 0.0000 -0.0065 ******* 4902 0.00047 0.0 1138.5 -17.18354 -17.18354 -17.17813 -17.87079 0.0000 0.0000 -0.0065 ******* 4903 0.00047 0.0 1141.7 -17.18362 -17.18362 -17.17820 -17.87108 0.0000 0.0000 -0.0065 ******* 4904 0.00046 0.0 1147.6 -17.18371 -17.18371 -17.17826 -17.87136 0.0000 0.0000 -0.0064 ******* 4905 0.00046 0.0 1156.2 -17.18382 -17.18382 -17.17833 -17.87164 0.0000 0.0000 -0.0064 ******* 4906 0.00045 0.0 1167.4 -17.18393 -17.18393 -17.17838 -17.87191 0.0000 0.0000 -0.0064 ******* 4907 0.00045 0.0 1181.2 -17.18405 -17.18405 -17.17844 -17.87218 0.0000 0.0000 -0.0064 ******* 4908 0.00045 0.0 1197.7 -17.18418 -17.18418 -17.17849 -17.87245 0.0000 0.0000 -0.0064 ******* 4909 0.00044 0.0 1216.7 -17.18431 -17.18431 -17.17853 -17.87272 0.0000 0.0000 -0.0063 ******* 4910 0.00044 0.0 1238.3 -17.18446 -17.18446 -17.17858 -17.87298 0.0000 0.0000 -0.0063 ******* 4911 0.00044 0.0 1262.4 -17.18461 -17.18461 -17.17862 -17.87325 0.0000 0.0000 -0.0063 ******* 4912 0.00044 0.0 1288.9 -17.18477 -17.18477 -17.17865 -17.87351 0.0000 0.0000 -0.0063 ******* 4913 0.00044 0.0 1317.8 -17.18495 -17.18495 -17.17869 -17.87378 0.0000 0.0000 -0.0062 ******* 4914 0.00044 0.0 1349.0 -17.18512 -17.18512 -17.17872 -17.87404 0.0000 0.0000 -0.0062 ******* 4915 0.00045 0.0 1382.5 -17.18531 -17.18531 -17.17875 -17.87431 0.0000 0.0000 -0.0062 ******* 4916 0.00045 0.0 1418.1 -17.18551 -17.18551 -17.17877 -17.87457 0.0000 0.0000 -0.0061 ******* 4917 0.00045 0.0 1455.8 -17.18571 -17.18571 -17.17880 -17.87484 0.0000 0.0000 -0.0061 ******* 4918 0.00046 0.0 1495.5 -17.18592 -17.18592 -17.17882 -17.87512 0.0000 0.0000 -0.0060 ******* 4919 0.00046 0.0 1537.0 -17.18614 -17.18614 -17.17884 -17.87539 0.0000 0.0000 -0.0060 ******* * Physical Quantities at step: 4920 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.18636 Hartree a.u. kinetic energy = 7.85800 Hartree a.u. electrostatic energy = -22.97132 Hartree a.u. esr = 0.13885 Hartree a.u. eself = 29.52173 Hartree a.u. pseudopotential energy = -2.43069 Hartree a.u. n-l pseudopotential energy = 4.57018 Hartree a.u. exchange-correlation energy = -4.21255 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.26 -13.55 -7.35 -6.46 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 System Density [g/cm^3] : 0.2019 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS H 0.524031E+00 0.934138E+00 0.120452E+01 H 0.166394E+00 -0.166306E+01 -0.872408E+00 O -0.351062E+00 -0.430580E+00 0.366147E+00 ATOMIC_VELOCITIES H 0.597705E-03 0.795393E-03 -0.218953E-02 H 0.116916E-02 0.619316E-03 -0.367450E-04 O -0.111310E-03 -0.891247E-04 0.140252E-03 Forces acting on atoms (au): H 0.223454E-01 -0.196234E-01 0.187316E-01 H 0.165124E-01 -0.612117E-03 -0.893971E-03 O -0.515844E-01 0.643699E-02 -0.302034E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 728.75 0.9959 2 122.81 0.0088 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 4920 0.00047 0.0 1580.3 -17.18636 -17.18636 -17.17886 -17.87567 0.0000 0.0000 -0.0060 ******* writing restart file: .//cp_91.save restart file written in 1.503 sec.