PROGRAM CPMD STARTED AT: Wed Jan 5 12:55:07 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: 4b-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: 22692 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * single point calculation using conjugate * * gradient with line search. * ****************************************************************************** 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 CG THRESHOLD FOR THE HESSIAN IS 0.5000 PERFORM QUADRATIC LINE SEARCH 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: 0.29 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38184/ 86116 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38364/ 112340 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38928/ 113144 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: 1.51 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 63656/ 112340 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS LINE SEARCH : LAMBDA=.281 PREDICTED ENERGY = -1.107083729071 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 1.59 LINE SEARCH : LAMBDA=.422 PREDICTED ENERGY = -1.121977598850 2 3.387E-02 2.525E-03 -1.107079 -1.018E-02 1.65 LINE SEARCH : LAMBDA=.633 PREDICTED ENERGY = -1.130331209082 3 2.401E-02 1.799E-03 -1.121944 -1.486E-02 1.58 LINE SEARCH : LAMBDA=.949 PREDICTED ENERGY = -1.132213862708 4 1.207E-02 1.005E-03 -1.130297 -8.354E-03 1.63 LINE SEARCH : LAMBDA=1.42 PREDICTED ENERGY = -1.132452590430 5 4.346E-03 4.309E-04 -1.132208 -1.910E-03 1.61 LINE SEARCH : LAMBDA=1.65 PREDICTED ENERGY = -1.132459388913 6 8.993E-04 8.232E-05 -1.132452 -2.446E-04 1.58 LINE SEARCH : LAMBDA=1.28 PREDICTED ENERGY = -1.132459346002 7 5.459E-05 2.265E-06 -1.132459 -7.193E-06 1.35 LINE SEARCH : LAMBDA=.848 PREDICTED ENERGY = -1.132459516222 8 5.395E-06 3.547E-07 -1.132460 -1.298E-07 1.27 LINE SEARCH : LAMBDA=.854 PREDICTED ENERGY = -1.132459526691 9 1.034E-06 8.270E-08 -1.132460 -8.604E-09 1.29 LINE SEARCH : LAMBDA=.856 PREDICTED ENERGY = -1.132459527240 10 5.368E-07 2.372E-08 -1.132460 -4.636E-10 1.33 LINE SEARCH : LAMBDA=.859 PREDICTED ENERGY = -1.132459527276 11 7.343E-08 5.592E-09 -1.132460 -2.900E-11 1.29 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 64468/ 112340 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 = 7.34276E-08 NORM = 5.59166E-09 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 = 1.09007209 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319167 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902289 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031705 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PSI 1507142 YF 1507142 XF 1507142 SCR 1026987 RHOE 753571 GK 409815 SCG 273210 INYH 204908 RHOPS 136605 HG 136605 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 8328001 = 66.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME INVFFT 30 2.85 2.84 FWFFT 29 2.79 2.79 XCENER 29 2.64 2.63 S_INVFFT 46 2.40 2.40 FFT-G/S 128 1.16 1.18 RHOOFR 28 1.03 1.05 VOFRHOB 29 1.02 1.00 S_FWFFT 18 0.91 0.89 VOFRHOA 29 0.71 0.71 PHASE 59 0.66 0.68 VPSI 18 0.59 0.57 EICALC 29 0.48 0.48 ATRHO 1 0.41 0.41 FORMFN 1 0.11 0.11 RGGEN 1 0.09 0.09 NUMPW 1 0.07 0.07 ---------------------------------------------------------------- TOTAL TIME 17.92 17.91 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 17.97 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 18.16 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:55:25 2005