PROGRAM CPMD STARTED AT: Wed Jan 5 12:54:58 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: 4a-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: 22690 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * single point calculation using DIIS * * with smaller DIIS vector to save memory. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 5 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 5 FULL ELECTRONIC GRADIENT IS USED 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 1628/ 49180 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 H 8.259992 7.558904 7.558904 3 2 H 6.857816 7.558904 7.558904 3 **************************************************************** 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 10048/ 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 12684/ 60104 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 35760/ 81904 kBYTES *** GENERATE ATOMIC BASIS SET H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.30 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38192/ 86688 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38364/ 112912 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38928/ 113716 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 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1.52 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 63656/ 112912 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.09689769 A.U. (K) KINETIC ENERGY = 0.81247073 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640049 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879443 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.65 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.63 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.64 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.67 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.68 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.65 7 8.820E-06 4.176E-07 -1.132460 -7.520E-09 0.65 8 1.093E-06 1.716E-07 -1.132460 -6.010E-10 0.64 9 1.599E-07 5.586E-08 -1.132460 -3.968E-11 0.64 10 6.182E-08 1.416E-08 -1.132460 -3.034E-12 0.68 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 65132/ 112912 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.18225E-08 NORM = 1.41623E-08 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U. (K) KINETIC ENERGY = 1.09007201 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319169 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902277 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031707 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 77] PEAK MEMORY 8400859 = 67.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 22 1.21 1.14 XCENER 11 1.18 1.19 INVFFT 12 1.12 1.14 FWFFT 11 1.05 1.06 S_FWFFT 12 0.66 0.59 FFT-G/S 68 0.48 0.59 VOFRHOB 11 0.40 0.39 ATRHO 1 0.39 0.41 RHOOFR 10 0.37 0.38 VPSI 12 0.36 0.38 PHASE 23 0.29 0.27 VOFRHOA 11 0.28 0.28 EICALC 11 0.17 0.19 FORMFN 1 0.11 0.11 RGGEN 1 0.08 0.09 NUMPW 1 0.07 0.07 ODIIS 10 0.06 0.05 OVLAP 11 0.02 0.01 ---------------------------------------------------------------- TOTAL TIME 8.30 8.33 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 8.35 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 8.53 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:55:07 2005