PROGRAM CPMD STARTED AT: Wed Jan 5 13:00:35 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 *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 4f-h2-wave.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE PROCESS ID IS: 22725 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * using car-parrinello molecular dynamics * * with fixed atom positions * * to calculate the electron structure * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ 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: 600.0000 TIME STEP FOR ELECTRONS: 3.0000 TIME STEP FOR IONS: 3.0000 TRAJECTORIES ARE SAVED ON FILE SIMULATED ANNEALING OF ELECTRONS WITH ANNERE 0.900000 ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1640/ 49180 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 H 8.259992 7.558904 7.558904 0 2 H 6.857816 7.558904 7.558904 0 **************************************************************** NUMBER OF STATES: 1 NUMBER OF ELECTRONS: 2.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 ============================================================ | Pseudopotential Report Thu Jan 11 18:21:49 1996 | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 1.0000 | | Full Potential Total Energy -.445894 | | Trouiller-Martins normconserving PP | | n l rc energy | | 1 S .5000 -.23366 | | 2 P .5000 -.23366 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy -.445889 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 10064/ 56708 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 15.11781 CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 3455.14651 LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 REAL SPACE MESH: 90 90 90 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 12700/ 60104 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 35776/ 81904 kBYTES *** GENERATE ATOMIC BASIS SET H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.30 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 38188/ 85712 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38356/ 111936 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38928/ 112740 kBYTES *** ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** !! WARNING FROM DETDOF: WHY IS GLIB LESS THAN UNITY !! !! WARNING FROM DETDOF: NOW IT IS SET EQUAL TO UNITY !! DEGREES OF FREEDOM FOR SYSTEM: 1 FIXED COORDINATES NR TYPE X Y Z 1 H FIX FIX FIX 2 H FIX FIX FIX EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** CPU TIME FOR INITIALIZATION: 2.22 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.09896180 A.U. (K) KINETIC ENERGY = 0.81938288 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48631581 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.85658224 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.57544662 A.U. 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0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.64 192 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.65 193 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.64 194 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.66 195 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.66 196 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.69 197 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.67 198 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.68 199 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.65 200 0.00000 0.0 -1.13246 -1.13246 -1.13246 0.000E+00 0.70 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.166109E-02 0.371535E-02 IONIC TEMPERATURE 0.00 0.00 DENSITY FUNCTIONAL ENERGY -1.130732 0.420097E-02 CLASSICAL ENERGY -1.130732 0.420097E-02 CONSERVED ENERGY -1.129070 0.714840E-02 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.00000 0.00000 CPU TIME 0.6712 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.19775E-04 NORM = 1.06621E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13245902 A.U. (K) KINETIC ENERGY = 1.09032785 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47316775 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09922546 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65039365 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PSI 1507142 YF 1507142 XF 1507142 SCR 1026981 RHOE 753571 GK 409815 SCG 273210 INYH 204908 RHOPS 136605 HG 136605 ---------------------------------------------------------------- [PEAK NUMBER 80] PEAK MEMORY 8276619 = 66.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 404 20.75 20.82 FWFFT 202 19.21 19.18 INVFFT 203 18.90 18.95 XCENER 202 16.80 16.83 FFT-G/S 1214 10.74 10.69 S_FWFFT 203 10.03 10.00 VOFRHOA 202 9.67 9.73 RHOOFR 201 7.50 7.46 VOFRHOB 202 7.04 6.96 VPSI 203 6.44 6.45 PHASE 405 4.63 4.60 EICALC 202 3.35 3.40 ATRHO 1 0.39 0.40 OVLAP 603 0.34 0.56 ROTATE 602 0.30 0.20 ---------------------------------------------------------------- TOTAL TIME 136.09 136.25 **************************************************************** CPU TIME : 0 HOURS 2 MINUTES 16.79 SECONDS ELAPSED TIME : 0 HOURS 2 MINUTES 26.32 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:03:01 2005