=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.1CVS - Wed Mar 11 17:41:02 CET 2009 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: 11:22:23 17Mar2009 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/espresso/pseudo/O.blyp-mt.UPF file type is 20: UPF Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/espresso/pseudo/H.blyp-vbc.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 1000 Print out every 1 MD Steps Reads from unit = 50 Writes to unit = 51 MD Simulation time step = 1.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 1385.23 [AU] ibrav = 1 alat = 16.00000000 a1 = 16.00000000 0.00000000 0.00000000 a2 = 0.00000000 16.00000000 0.00000000 a3 = 0.00000000 0.00000000 16.00000000 b1 = 0.06250000 0.00000000 0.00000000 b2 = 0.00000000 0.06250000 0.00000000 b3 = 0.00000000 0.00000000 0.06250000 omega = 4096.00000000 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 250 | | conv_thr = 0.00000001000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | ======================================== Energy Cut-offs --------------- Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry Gcutwfc = 21.3 , Gcutrho = 42.6 Gcuts = 42.6 NOTA BENE: refg, mmx = 0.050000 11200 Orthog. with Gram-Schmidt verlet algorithm for electron dynamics with friction frice = 0.1000 , grease = 1.0000 Electron dynamics : the temperature is not controlled 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: LEE, YANG, AND PARR Using Generalized Gradient Corrections with Exchange functional: BECKE Correlation functional: PERDEW AND WANG Exchange-correlation = SLA LYP B88 BLYP (1313) 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 = 1 mass = 14583.11 (a.u.), 8.00 (amu) rcmax = 0.50 (a.u.) 5.093750 5.093750 5.093750 Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.) 3.648509 5.093750 3.967985 6.538991 5.093750 3.967985 Ionic position will be re-read from restart file Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Cell parameters will be re-read from restart file 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 16.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 16.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 16.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 2857, nstw = 717, nsts = 2857 PEs n.st n.stw n.sts n.g n.gw n.gs 1 5713 1433 5713 324157 40483 324157 0 5713 1433 5713 324157 40483 324157 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 90 90 90 90 90 90 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90 Local number of cell to store the grid ( nnrx ) = 729000 Number of x-y planes for each processors: nr3l = 90 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 90 90 90 90 90 90 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90 Local number of cell to store the grid ( nnrx ) = 729000 Number of x-y planes for each processors: nr3sl = 90 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 162079 162079 162079 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 162079 162079 162079 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 20242 20242 20242 System geometry initialization ------------------------------ Scaled positions from standard input O 0.318359E+00 0.318359E+00 0.318359E+00 H 0.228032E+00 0.318359E+00 0.247999E+00 H 0.408687E+00 0.318359E+00 0.247999E+00 ibrav = 1 cell parameters 16.00000 0.00000 0.00000 0.00000 16.00000 0.00000 0.00000 0.00000 16.00000 Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 0.2253 Specie: 2 dion IBRAV SELECTED: 1 WANNIER SETUP : check G vectors and weights inw = 1: 1 0 0 1.000000 inw = 2: 0 1 0 1.000000 inw = 3: 0 0 1 1.000000 Translations to be done 3 ibrav selected: 1 Translation 1 for 20242 G vectors Translation 2 for 20242 G vectors Translation 3 for 20242 G vectors 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 reading restart file: /home/giannozz/tmp//h2o_mol_50.save restart file read in 0.023 sec. nprint_nfi= -2 nprint_nfi= 3 formf: eself= 30.31961 formf: vps(g=0)= -0.0008731 rhops(g=0)= -0.0014648 formf: sum_g vps(g)= -1.7560905 sum_g rhops(g)= -4.3108228 formf: vps(g=0)= -0.0002027 rhops(g=0)= -0.0002441 formf: sum_g vps(g)= -2.0909708 sum_g rhops(g)= -0.7184705 Delta V(G=0): 0.001534Ry, 0.041742eV PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES cg_sub: missed minimum, case 3, iteration 1 cg_sub: missed minimum, case 2, iteration 5 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 4 0 -17.17481 -17.17481 -17.17481 6 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 Initial spread : 0.123934984832669 Tournus numero : 1 1 7.976273044040344E-002 Tournus numero : 2 2 7.460151488884242E-002 Tournus numero : 3 3 7.391425025211217E-002 Tournus numero : 4 4 7.376183634401831E-002 Tournus numero : 5 5 7.373517685661003E-002 Tournus numero : 6 6 7.373085280779126E-002 Tournus numero : 7 7 7.373021316495980E-002 Tournus numero : 8 8 7.373012054807992E-002 Tournus numero : 9 9 7.373010726983334E-002 Tournus numero : 10 10 7.373010536629893E-002 Tournus numero : 11 11 7.373010509313195E-002 Tournus numero : 12 12 7.373010505388439E-002 Tournus numero : 13 13 7.373010504824155E-002 Tournus numero : 14 14 7.373010504742997E-002 Tournus numero : 15 15 7.373010504731324E-002 Tournus numero : 16 16 7.373010504729642E-002 Tournus numero : 17 17 7.373010504729402E-002 Arret : 17 7.373010504729402E-002 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 Initial spread : 0.123935088953706 Tournus numero : 1 1 7.976285415533411E-002 Tournus numero : 2 2 7.460152989771232E-002 Tournus numero : 3 3 7.391425385505250E-002 Tournus numero : 4 4 7.376183636946218E-002 Tournus numero : 5 5 7.373517603603531E-002 Tournus numero : 6 6 7.373085178352386E-002 Tournus numero : 7 7 7.373021209789221E-002 Tournus numero : 8 8 7.373011947276124E-002 Tournus numero : 9 9 7.373010619302313E-002 Tournus numero : 10 10 7.373010428923031E-002 Tournus numero : 11 11 7.373010401601987E-002 Tournus numero : 12 12 7.373010397676515E-002 Tournus numero : 13 13 7.373010397112116E-002 Tournus numero : 14 14 7.373010397030938E-002 Tournus numero : 15 15 7.373010397019258E-002 Tournus numero : 16 16 7.373010397017578E-002 Tournus numero : 17 17 7.373010397017335E-002 Arret : 17 7.373010397017335E-002 writing restart file: /home/giannozz/tmp//h2o_mol_51.save restart file written in 0.098 sec. CP : 11.31s CPU time, 11.63s wall time This run was terminated on: 11:22:35 17Mar2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Wannier functions centers: 4.32980992237975 5.09375384407030 4.46145702628894 5.09376804313364 5.60291753775800 5.35351891613608 5.09373744359639 4.58456794425987 5.35354172609476 5.85768369794555 5.09373238952404 4.46145457705008 Spread of the 1 -th wannier function is 1.29482146061484 Spread of the 2 -th wannier function is 1.37631742505141 Spread of the 3 -th wannier function is 1.37633126163902 Spread of the 4 -th wannier function is 1.29482392602192