=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.1 - Tue Jul 14 08:46:06 CEST 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: 8:51:21 14Jul2009 Serial Build Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /scratch_local/acv0/espresso-serial/pseudo/O.blyp-mt.UPF file type is 20: UPF Type is NC and NONLOCAL. Local component is ..... : 1 Non local components are : 0 Pseudo charge : 6.000 Pseudopotentials Grid : Channels = 2, Mesh = 285 point radius vloc ( vnl - vloc ) 1 0.419328E-04 -0.183794E+02 0.551791E-03 71 0.138862E-02 -0.183768E+02 0.182728E-01 142 0.483426E-01 -0.175071E+02 0.635782E+00 285 0.615936E+02 -0.974127E-01 0.000000E+00 Atomic wavefunction Grid : Channels = 2, Mesh = 285 Channels occupation number : 2.0000 4.0000 point radius wavefunction 1 0.419328E-04 0.602268E-04 0.863639E-08 71 0.138862E-02 0.199444E-02 0.947092E-05 142 0.483426E-01 0.693972E-01 0.114230E-01 285 0.615936E+02 0.000000E+00 0.000000E+00 Warning XC functionals forced to be: BLYP Reading pseudopotential for specie # 2 from file : /scratch_local/acv0/espresso-serial/pseudo/H.blyp-vbc.UPF file type is 20: UPF Type is NC and LOCAL. Local component is ..... : 0 Pseudo charge : 1.000 Pseudopotentials Grid : Channels = 1, Mesh = 243 point radius vloc ( vnl - vloc ) 1 0.335463E-03 -0.647511E+01 60 0.640933E-02 -0.647310E+01 121 0.135335E+00 -0.566341E+01 243 0.603403E+02 -0.165727E-01 Atomic wavefunction Grid : Channels = 1, Mesh = 243 Channels occupation number : 1.0000 point radius wavefunction 1 0.335463E-03 0.554554E-03 60 0.640933E-02 0.105944E-01 121 0.135335E+00 0.215593E+00 243 0.603403E+02 0.000000E+00 Warning XC functionals forced to be: BLYP Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 50 Print out every 10 MD Steps Reads from unit = 51 Writes to unit = 51 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 2493.41 [AU] ibrav = 14 alat = 12.00000000 a1 = 12.00000000 0.00000000 0.00000000 a2 = 0.00000000 12.00000000 0.00000000 a3 = 0.00000000 0.00000000 12.00000000 b1 = 0.08333333 0.00000000 0.00000000 b2 = 0.00000000 0.08333333 0.00000000 b3 = 0.00000000 0.00000000 0.08333333 omega = 1728.00000000 Energy Cut-offs --------------- Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2 NOTA BENE: refg, mmx = 0.050000 12800 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15 Electron dynamics with steepest descent 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 = 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 = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 0.009900 0.009900 0.000000 Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.) 1.832500 -0.224300 -0.000100 -0.224300 1.832500 0.000200 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Potentials Parameters --------------------- Ewald sum over 3*3*3 cells Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 1837, nstw = 459, nsts = 1837 PEs n.st n.stw n.sts n.g n.gw n.gs 1 3673 917 3673 167037 20815 167037 0 3673 917 3673 167037 20815 167037 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nnrx ) = 373248 Number of x-y planes for each processors: nr3l = 72 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nnrx ) = 373248 Number of x-y planes for each processors: nr3sl = 72 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 83519 83519 83519 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 83519 83519 83519 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 10408 10408 10408 Estimated Sizes of the problem ------------------------------ dimension of the problem (byte/pe) : 51721784 System geometry initialization ------------------------------ Scaled positions from standard input O 0.825000E-03 0.825000E-03 0.000000E+00 H 0.152708E+00 -0.186917E-01 -0.833333E-05 H -0.186917E-01 0.152708E+00 0.166667E-04 Position components with 0 are kept fixed ia x y z 1 0 0 0 2 1 1 1 3 1 1 1 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= 18.94976 formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722 formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044 formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787 formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674 Delta V(G=0): 0.009308Ry, 0.253295eV from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 ESR (real part of Ewald sum) = 0.14127921D+00 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 4.84678 0.0 0.0 51.40805 51.40805 51.40805 56.25483 0.0000 0.0000 0.0000 0.0000 2 5.01286 0.0 0.0 41.21670 41.21670 41.21670 46.22956 0.0000 0.0000 0.0000 0.0000 3 4.73858 0.0 0.0 31.44001 31.44001 31.44001 36.17859 0.0000 0.0000 0.0000 0.0000 4 4.22617 0.0 0.0 22.65078 22.65078 22.65078 26.87695 0.0000 0.0000 0.0000 0.0000 5 3.64783 0.0 0.0 15.02912 15.02912 15.02912 18.67696 0.0000 0.0000 0.0000 0.0000 6 3.08554 0.0 0.0 8.55928 8.55928 8.55928 11.64482 0.0000 0.0000 0.0000 0.0000 7 2.57046 0.0 0.0 3.15356 3.15356 3.15356 5.72402 0.0000 0.0000 0.0000 0.0000 8 2.11434 0.0 0.0 -1.30580 -1.30580 -1.30580 0.80854 0.0000 0.0000 0.0000 0.0000 9 1.71310 0.0 0.0 -4.93531 -4.93531 -4.93531 -3.22221 0.0000 0.0000 0.0000 0.0000 10 1.35569 0.0 0.0 -7.82646 -7.82646 -7.82646 -6.47077 0.0000 0.0000 0.0000 0.0000 11 1.04148 0.0 0.0 -10.06156 -10.06156 -10.06156 -9.02009 0.0000 0.0000 0.0000 0.0000 12 0.77990 0.0 0.0 -11.74156 -11.74156 -11.74156 -10.96166 0.0000 0.0000 0.0000 0.0000 13 0.57592 0.0 0.0 -12.98324 -12.98324 -12.98324 -12.40731 0.0000 0.0000 0.0000 0.0000 14 0.42427 0.0 0.0 -13.89695 -13.89695 -13.89695 -13.47268 0.0000 0.0000 0.0000 0.0000 15 0.31419 0.0 0.0 -14.57213 -14.57213 -14.57213 -14.25795 0.0000 0.0000 0.0000 0.0000 16 0.23486 0.0 0.0 -15.07550 -15.07550 -15.07550 -14.84064 0.0000 0.0000 0.0000 0.0000 17 0.17758 0.0 0.0 -15.45498 -15.45498 -15.45498 -15.27740 0.0000 0.0000 0.0000 0.0000 18 0.13597 0.0 0.0 -15.74465 -15.74465 -15.74465 -15.60868 0.0000 0.0000 0.0000 0.0000 19 0.10553 0.0 0.0 -15.96873 -15.96873 -15.96873 -15.86320 0.0000 0.0000 0.0000 0.0000 20 0.08305 0.0 0.0 -16.14448 -16.14448 -16.14448 -16.06144 0.0000 0.0000 0.0000 0.0000 21 0.06631 0.0 0.0 -16.28433 -16.28433 -16.28433 -16.21802 0.0000 0.0000 0.0000 0.0000 22 0.05371 0.0 0.0 -16.39722 -16.39722 -16.39722 -16.34351 0.0000 0.0000 0.0000 0.0000 23 0.04414 0.0 0.0 -16.48968 -16.48968 -16.48968 -16.44554 0.0000 0.0000 0.0000 0.0000 24 0.03679 0.0 0.0 -16.56648 -16.56648 -16.56648 -16.52970 0.0000 0.0000 0.0000 0.0000 25 0.03106 0.0 0.0 -16.63113 -16.63113 -16.63113 -16.60007 0.0000 0.0000 0.0000 0.0000 26 0.02655 0.0 0.0 -16.68623 -16.68623 -16.68623 -16.65969 0.0000 0.0000 0.0000 0.0000 27 0.02294 0.0 0.0 -16.73373 -16.73373 -16.73373 -16.71079 0.0000 0.0000 0.0000 0.0000 28 0.02002 0.0 0.0 -16.77508 -16.77508 -16.77508 -16.75506 0.0000 0.0000 0.0000 0.0000 29 0.01762 0.0 0.0 -16.81141 -16.81141 -16.81141 -16.79379 0.0000 0.0000 0.0000 0.0000 30 0.01563 0.0 0.0 -16.84358 -16.84358 -16.84358 -16.82795 0.0000 0.0000 0.0000 0.0000 31 0.01395 0.0 0.0 -16.87224 -16.87224 -16.87224 -16.85829 0.0000 0.0000 0.0000 0.0000 32 0.01251 0.0 0.0 -16.89793 -16.89793 -16.89793 -16.88541 0.0000 0.0000 0.0000 0.0000 33 0.01128 0.0 0.0 -16.92105 -16.92105 -16.92105 -16.90977 0.0000 0.0000 0.0000 0.0000 34 0.01021 0.0 0.0 -16.94196 -16.94196 -16.94196 -16.93176 0.0000 0.0000 0.0000 0.0000 35 0.00926 0.0 0.0 -16.96093 -16.96093 -16.96093 -16.95166 0.0000 0.0000 0.0000 0.0000 36 0.00843 0.0 0.0 -16.97818 -16.97818 -16.97818 -16.96975 0.0000 0.0000 0.0000 0.0000 37 0.00769 0.0 0.0 -16.99391 -16.99391 -16.99391 -16.98622 0.0000 0.0000 0.0000 0.0000 38 0.00703 0.0 0.0 -17.00828 -17.00828 -17.00828 -17.00125 0.0000 0.0000 0.0000 0.0000 39 0.00644 0.0 0.0 -17.02142 -17.02142 -17.02142 -17.01499 0.0000 0.0000 0.0000 0.0000 40 0.00590 0.0 0.0 -17.03347 -17.03347 -17.03347 -17.02757 0.0000 0.0000 0.0000 0.0000 41 0.00542 0.0 0.0 -17.04453 -17.04453 -17.04453 -17.03911 0.0000 0.0000 0.0000 0.0000 42 0.00498 0.0 0.0 -17.05468 -17.05468 -17.05468 -17.04971 0.0000 0.0000 0.0000 0.0000 43 0.00458 0.0 0.0 -17.06402 -17.06402 -17.06402 -17.05944 0.0000 0.0000 0.0000 0.0000 44 0.00421 0.0 0.0 -17.07261 -17.07261 -17.07261 -17.06840 0.0000 0.0000 0.0000 0.0000 45 0.00388 0.0 0.0 -17.08051 -17.08051 -17.08051 -17.07664 0.0000 0.0000 0.0000 0.0000 46 0.00357 0.0 0.0 -17.08780 -17.08780 -17.08780 -17.08423 0.0000 0.0000 0.0000 0.0000 47 0.00329 0.0 0.0 -17.09451 -17.09451 -17.09451 -17.09122 0.0000 0.0000 0.0000 0.0000 48 0.00304 0.0 0.0 -17.10070 -17.10070 -17.10070 -17.09766 0.0000 0.0000 0.0000 0.0000 49 0.00280 0.0 0.0 -17.10641 -17.10641 -17.10641 -17.10361 0.0000 0.0000 0.0000 0.0000 50 0.00259 0.0 0.0 -17.11168 -17.11168 -17.11168 -17.10910 0.0000 0.0000 0.0000 0.0000 writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save restart file written in 0.104 sec. Averaged Physical Quantities accomulated this run ekinc : 0.75300 0.75300 (AU) ekin : 17.54193 17.54193 (AU) epot : -29.08017 -29.08017 (AU) total energy : -9.77839 -9.77839 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -9.77839 -9.77839 (AU) econs : -9.77839 -9.77839 (AU) pressure : 158.96982 158.96982 (Gpa) volume : 1728.00000 1728.00000 (AU) initialize : 1.52s CPU main_loop : 34.08s CPU ( 50 calls, 0.682 s avg) formf : 0.35s CPU rhoofr : 6.43s CPU ( 51 calls, 0.126 s avg) vofrho : 23.70s CPU ( 51 calls, 0.465 s avg) dforce : 4.40s CPU ( 102 calls, 0.043 s avg) calphi : 0.03s CPU ( 51 calls, 0.001 s avg) ortho : 0.16s CPU ( 51 calls, 0.003 s avg) ortho_iter : 0.00s CPU ( 51 calls, 0.000 s avg) rsg : 0.01s CPU ( 51 calls, 0.000 s avg) rhoset : 0.03s CPU ( 51 calls, 0.001 s avg) updatc : 0.03s CPU ( 51 calls, 0.001 s avg) gram : 0.00s CPU calbec : 0.02s CPU ( 51 calls, 0.000 s avg) prefor : 0.00s CPU strucf : 0.01s CPU nlfq : 0.01s CPU ( 6 calls, 0.002 s avg) nlsm1 : 0.02s CPU ( 51 calls, 0.000 s avg) nlsm2 : 0.01s CPU ( 6 calls, 0.002 s avg) fft : 12.34s CPU ( 408 calls, 0.030 s avg) ffts : 1.70s CPU ( 51 calls, 0.033 s avg) fftw : 5.42s CPU ( 306 calls, 0.018 s avg) CP : 35.73s CPU time, 36.84s wall time This run was terminated on: 8:51:58 14Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=