PROGRAM CPMD STARTED AT: Tue Aug 23 10:55:41 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** May 5 2005 -- 09:05:04 *** THE INPUT FILE IS: na6_md_ini.inp THIS JOB RUNS ON: c2 THE CURRENT DIRECTORY IS: /disk_xlv/people/ajubert/CPMD-3.9.2/Mo THE TEMPORARY DIRECTORY IS: /disk_xlv/people/ajubert/CPMD-3.9.2/Mo THE PROCESS ID IS: 2381550 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Isolated sodium hexamer * * Molecular dynamics - heating up to 600K * * Cubic cell - 15 A long * * PW cutoff 60 Ry * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 200 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 6.0000 TIME STEP FOR IONS: 6.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 5 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 5 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 6.000000E+02 TOLERANCE: 1.000000E+01 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-05 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 82362 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Na 0.000000 4.724315 0.000000 3 2 Na 0.000000 -4.724315 0.000000 3 3 Na 4.100705 2.362157 0.000000 3 4 Na 4.100705 -2.362157 0.000000 3 5 Na -4.100705 2.362157 0.000000 3 6 Na -4.100705 -2.362157 0.000000 3 **************************************************************** NUMBER OF STATES: 27 NUMBER OF ELECTRONS: 54.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > SODIUM BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Na 22.9898 1.2000 NO GOEDECKER S NONLOCAL * * P LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 65165 521413 32 1550 6214 3 1 1 65161 521425 32 1550 6214 4 1 2 65165 521407 32 1550 6214 3 1 3 65171 521439 32 1550 6214 3 1 4 65165 521427 32 1550 6214 4 1 5 65161 521442 32 1550 6216 3 1 6 65163 521345 32 1549 6215 4 1 7 65172 521438 32 1552 6216 3 1 G=0 COMPONENT ON PROCESSOR : 6 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 107069 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 117489 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 47.24315 CELL DIMENSION: 47.2431 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 105442.70370 LATTICE VECTOR A1(BOHR): 47.2431 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 47.2431 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 47.2431 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0212 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0212 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0212 REAL SPACE MESH: 256 256 256 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 521323 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 4171336 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 131022 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 200753 kBYTES *** GENERATE ATOMIC BASIS SET Na SLATER ORBITALS 2S ALPHA= 3.2857 OCCUPATION= 2.00 2P ALPHA= 3.4009 OCCUPATION= 6.00 3S ALPHA= 0.8359 OCCUPATION= 1.00 INITIALIZATION TIME: 83.46 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 294371 kBYTES *** RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 463585 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Na 0.000000 4.724315 0.000000 2 Na 0.000000 -4.724315 0.000000 3 Na 4.100705 2.362157 0.000000 4 Na 4.100705 -2.362157 0.000000 5 Na -4.100705 2.362157 0.000000 6 Na -4.100705 -2.362157 0.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 15 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Na 0.000000 4.724315 0.000000 2 Na 0.000000 -4.724315 0.000000 3 Na 4.100705 2.362157 0.000000 4 Na 4.100705 -2.362157 0.000000 5 Na -4.100705 2.362157 0.000000 6 Na -4.100705 -2.362157 0.000000 **************************************************************** FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED CPU TIME FOR INITIALIZATION: 224.16 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 Na -0.0008 4.7406 0.0005 2.534E-01 -1.385E+01 -1.612E-01 2 Na 0.0020 -4.7384 -0.0006 -6.149E-01 1.318E+01 1.938E-01 3 Na 4.1138 2.3702 0.0008 -1.307E+01 -6.646E+00 -2.395E-01 4 Na 4.1167 -2.3699 0.0008 -1.392E+01 6.541E+00 -2.462E-01 5 Na -4.1156 2.3684 -0.0011 1.359E+01 -6.084E+00 3.181E-01 6 Na -4.1161 -2.3710 -0.0004 1.376E+01 6.851E+00 1.360E-01 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 54.000000 IN R-SPACE = 54.000000 (K+E1+L+N+X) TOTAL ENERGY = -260.59744477 A.U. (K) KINETIC ENERGY = 190.21953036 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -138.86023707 A.U. (S) ESELF = 161.57162356 A.U. (R) ESR = 0.00784074 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -292.99851071 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 21.69150171 A.U. (X) EXCHANGE-CORRELATION ENERGY = -40.64972906 A.U. GRADIENT CORRECTION ENERGY = -2.47539863 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 5.78985 600.0 -260.59744 -260.58320 -254.79334 0.267E-03 217.43 2 22.91600 600.0 -201.93503 -201.92078 -179.00478 0.147E-03 214.86 3 NaN NaN NaN NaN NaN 0.519E-03 221.76 4 NaN NaN NaN NaN NaN NaN 218.13 5 NaN NaN NaN NaN NaN NaN 221.98 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED 6 NaN NaN NaN NaN NaN NaN 216.68 7 NaN NaN NaN NaN NaN NaN 218.33 8 NaN NaN NaN NaN NaN NaN 211.44 9 NaN NaN NaN NaN NaN NaN 224.49 10 NaN NaN NaN NaN NaN NaN 230.25 11 NaN NaN NaN NaN NaN NaN 227.25 12 NaN NaN NaN NaN NaN NaN 221.94 13 NaN NaN NaN NaN NaN NaN 225.47 14 NaN NaN NaN NaN NaN NaN 224.20 15 NaN NaN NaN NaN NaN NaN 225.10 16 NaN NaN NaN NaN NaN NaN 216.79 17 NaN NaN NaN NaN NaN NaN 218.58 18 NaN NaN NaN NaN NaN NaN 219.35 19 NaN NaN NaN NaN NaN NaN 218.43 20 NaN NaN NaN NaN NaN NaN 225.16 21 NaN NaN NaN NaN NaN NaN 223.45 22 NaN NaN NaN NaN NaN NaN 224.80 23 NaN NaN NaN NaN NaN NaN 221.18 24 NaN NaN NaN NaN NaN NaN 220.73 25 NaN NaN NaN NaN NaN NaN 217.01 26 NaN NaN NaN NaN NaN NaN 218.79 27 NaN NaN NaN NaN NaN NaN 224.91 28 NaN NaN NaN NaN NaN NaN 226.15 29 NaN NaN NaN NaN NaN NaN 225.85 30 NaN NaN NaN NaN NaN NaN 219.22 31 NaN NaN NaN NaN NaN NaN 219.01 32 NaN NaN NaN NaN NaN NaN 226.75 33 NaN NaN NaN NaN NaN NaN 222.81 34 NaN NaN NaN NaN NaN NaN 222.32 35 NaN NaN NaN NaN NaN NaN 217.26 36 NaN NaN NaN NaN NaN NaN 213.91 37 NaN NaN NaN NaN NaN NaN 216.74 38 NaN NaN NaN NaN NaN NaN 215.82 39 NaN NaN NaN NaN NaN NaN 211.29 40 NaN NaN NaN NaN NaN NaN 218.84 41 NaN NaN NaN NaN NaN NaN 216.58 42 NaN NaN NaN NaN NaN NaN 219.01 43 NaN NaN NaN NaN NaN NaN 215.67 44 NaN NaN NaN NaN NaN NaN 216.16 45 NaN NaN NaN NaN NaN NaN 223.73 46 NaN NaN NaN NaN NaN NaN 227.43 47 NaN NaN NaN NaN NaN NaN 221.74 48 NaN NaN NaN NaN NaN NaN 221.86 49 NaN NaN NaN NaN NaN NaN 211.49 50 NaN NaN NaN NaN NaN NaN 227.00 51 NaN NaN NaN NaN NaN NaN 221.40 52 NaN NaN NaN NaN NaN NaN 223.32 53 NaN NaN NaN NaN NaN NaN 218.71 54 NaN NaN NaN NaN NaN NaN 209.30 55 NaN NaN NaN NaN NaN NaN 213.57 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Tue Aug 23 14:45:45 2005 * * * ****************************************************************