=------------------------------------------------------------------------------= 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: 11:20:28 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 from_scratch Number of MD Steps = 1000 Print out every 1 MD Steps Reads from unit = 50 Writes to unit = 50 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 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: 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 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 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 Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 0.2253 Specie: 2 dion 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 Wave Initialization: random initial wave-functions Occupation number from init nbnd = 4 2.00 2.00 2.00 2.00 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 1, iteration 21 cg_sub: missed minimum, case 1, iteration 22 cg_sub: missed minimum, case 1, iteration 24 cg_sub: missed minimum, case 3, iteration 25 cg_sub: missed minimum, case 3, iteration 26 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 1 0 -17.17481 -17.17481 -17.17481 27 cg_sub: missed minimum, case 3, iteration 1 cg_sub: missed minimum, case 3, iteration 2 cg_sub: missed minimum, case 3, iteration 3 cg_sub: missed minimum, case 3, iteration 4 cg_sub: missed minimum, case 3, iteration 5 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 2 0 -17.17481 -17.17481 -17.17481 6 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.000000D+00 0.1D-07 0.157460D-09 0.1D-05 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation * Physical Quantities at step: 3 cg_sub: missed minimum, case 3, iteration 1 cg_sub: missed minimum, case 3, iteration 3 cg_sub: missed minimum, case 3, iteration 4 cg_sub: missed minimum, case 3, iteration 5 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 3 0 -17.17481 -17.17481 -17.17481 6 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.000000D+00 0.1D-07 0.438543D-09 0.1D-05 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation writing restart file: /home/giannozz/tmp//h2o_mol_50.save restart file written in 0.097 sec. Averaged Physical Quantities accomulated this run ekinc : 0.00000 0.00000 (AU) ekin : 12.57159 12.57159 (AU) epot : -31.70707 -31.70707 (AU) total energy : -17.17481 -17.17481 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : 0.00000 0.00000 (AU) econs : -17.17481 -17.17481 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 4096.00000 4096.00000 (AU) initialize : 0.38s CPU total_time : 110.04s CPU ( 3 calls, 36.681 s avg) formf : 0.11s CPU rhoofr : 22.24s CPU ( 166 calls, 0.134 s avg) vofrho : 82.58s CPU ( 166 calls, 0.497 s avg) dforce : 3.88s CPU ( 78 calls, 0.050 s avg) calphi : 0.03s CPU ( 39 calls, 0.001 s avg) gram : 0.13s CPU ( 159 calls, 0.001 s avg) newd : 0.00s CPU ( 39 calls, 0.000 s avg) calbec : 0.15s CPU ( 446 calls, 0.000 s avg) prefor : 0.00s CPU ( 43 calls, 0.000 s avg) strucf : 0.01s CPU nlfl : 0.00s CPU ( 3 calls, 0.000 s avg) nlfq : 0.00s CPU ( 3 calls, 0.001 s avg) nlsm1 : 0.15s CPU ( 446 calls, 0.000 s avg) nlsm2 : 0.00s CPU ( 3 calls, 0.001 s avg) fft : 38.51s CPU ( 1330 calls, 0.029 s avg) ffts : 9.83s CPU ( 332 calls, 0.030 s avg) fftw : 8.62s CPU ( 488 calls, 0.018 s avg) runcg_uspp : 110.04s CPU ( 3 calls, 36.679 s avg) calcmt : 0.00s CPU ( 3 calls, 0.000 s avg) pc2 : 0.18s CPU ( 108 calls, 0.002 s avg) pcdaga2 : 0.08s CPU ( 36 calls, 0.002 s avg) xminus1 : 0.01s CPU ( 72 calls, 0.000 s avg) emass_p_tpa : 0.00s CPU ( 3 calls, 0.000 s avg) CP : 1m50.61s CPU time, 1m55.41s wall time This run was terminated on: 11:22:23 17Mar2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=