PROGRAM CPMD STARTED AT: Wed Jan 5 13:03:02 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: 5-h2-geoopt.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: 22748 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * geometry optimization * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS 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 STORE INTERMEDIATE RESULTS EVERY 10001 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: 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: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) 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: 0.29 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 38184/ 87256 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38324/ 113480 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38896/ 114284 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 INITIALIZE EMPIRICAL HESSIAN <<<<< ASSUMED BONDS >>>>> 2 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** CPU TIME FOR INITIALIZATION 1.49 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 3.816E-02 2.886E-03 -1.096898 -1.097E+00 0.67 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.66 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 0.66 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.62 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.67 7 6.271E-06 4.451E-07 -1.132460 -7.716E-09 0.68 8 7.764E-07 1.274E-07 -1.132460 -4.269E-10 0.67 9 1.317E-07 2.819E-08 -1.132460 -1.982E-11 0.65 10 1.871E-08 5.247E-09 -1.132460 -8.082E-13 0.68 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2600 7.5589 7.5589 -1.780E-02 1.529E-16 8.947E-17 2 H 6.8578 7.5589 7.5589 1.780E-02 1.839E-16 1.302E-16 **************************************************************** *** TOTAL STEP NR. 10 GEOMETRY STEP NR. 1 *** *** GNMAX= 1.779864E-02 ETOT= -1.132460 *** *** GNORM= 1.027605E-02 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 6.60 *** **************************************************************** 1 5.012E-03 9.718E-04 -1.131471 9.887E-04 0.63 2 4.287E-04 1.613E-04 -1.132846 -1.375E-03 0.67 3 1.489E-04 3.429E-05 -1.132883 -3.659E-05 0.68 4 3.264E-05 6.787E-06 -1.132885 -1.887E-06 0.65 5 7.643E-06 9.668E-07 -1.132885 -9.041E-08 0.64 6 1.700E-06 2.338E-07 -1.132885 -2.131E-09 0.66 7 3.945E-07 5.919E-08 -1.132885 -9.966E-11 0.64 8 8.246E-08 1.485E-08 -1.132885 -5.091E-12 0.65 9 2.643E-08 3.045E-09 -1.132885 -3.151E-13 0.71 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2895 7.5589 7.5589 2.695E-03 9.654E-17 8.355E-17 2 H 6.8283 7.5589 7.5589 -2.695E-03 2.134E-16 1.472E-16 **************************************************************** *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 *** *** GNMAX= 2.694581E-03 [2.95E-02] ETOT= -1.132885 *** *** GNORM= 1.555717E-03 DETOT= -4.251E-04 *** *** CNSTR= 0.000000E+00 TCPU= 5.93 *** **************************************************************** 1 6.188E-04 1.259E-04 -1.132872 1.251E-05 0.65 2 6.604E-05 2.142E-05 -1.132895 -2.326E-05 0.64 3 2.121E-05 4.085E-06 -1.132896 -6.178E-07 0.65 4 5.035E-06 7.340E-07 -1.132896 -2.731E-08 0.63 5 1.264E-06 1.021E-07 -1.132896 -1.165E-09 0.66 6 2.999E-07 2.508E-08 -1.132896 -2.799E-11 0.68 7 4.593E-08 6.451E-09 -1.132896 -1.538E-12 0.68 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289604 A.U. (K) KINETIC ENERGY = 1.06555767 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49262307 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15537259 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06335735 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64247329 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2856 7.5589 7.5589 2.320E-04 8.159E-17 9.581E-17 2 H 6.8322 7.5589 7.5589 -2.320E-04 1.926E-16 1.454E-16 **************************************************************** *** TOTAL STEP NR. 26 GEOMETRY STEP NR. 3 *** *** GNMAX= 2.320061E-04 [3.88E-03] ETOT= -1.132896 *** *** GNORM= 1.339488E-04 DETOT= -1.140E-05 *** *** CNSTR= 0.000000E+00 TCPU= 4.59 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2856 7.5589 7.5589 2.320E-04 8.159E-17 9.581E-17 2 H 6.8322 7.5589 7.5589 -2.320E-04 1.926E-16 1.454E-16 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 4.59312E-08 NORM = 6.45114E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 2.32006E-04 NORM = 1.33949E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289604 A.U. (K) KINETIC ENERGY = 1.06555767 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49262307 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15537259 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06335735 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64247329 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS XF 1507142 PSI 1507142 YF 1507142 SCR 1026981 SCR 1026981 RHOE 753571 GK 409815 SCG 273210 INYH 204908 PME 171410 ---------------------------------------------------------------- [PEAK NUMBER 90] PEAK MEMORY 8473734 = 67.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 54 2.77 2.82 INVFFT 28 2.68 2.64 FWFFT 27 2.60 2.58 XCENER 27 2.50 2.51 FFT-G/S 164 1.48 1.45 S_FWFFT 28 1.37 1.40 RHOOFR 26 0.96 0.97 VPSI 28 0.94 0.91 VOFRHOB 27 0.92 0.93 VOFRHOA 27 0.72 0.73 PHASE 55 0.59 0.63 EICALC 27 0.48 0.45 ATRHO 1 0.38 0.40 ODIIS 26 0.15 0.15 FORMFN 1 0.11 0.11 RGGEN 1 0.08 0.09 NUMPW 1 0.07 0.07 OVLAP 27 0.03 0.04 FORCES 26 0.03 0.02 ---------------------------------------------------------------- TOTAL TIME 18.86 18.90 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 18.91 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 20.01 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:03:22 2005