PROGRAM CPMD STARTED AT: Wed Jan 5 12:53:39 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: 2-h2-ksener.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: 22664 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * calculate kohn-sham energies * * diagonalize the orbitals (including the virtual) * * calculate and write out: * * DENSITY * * ELPOT * * orbitals as DENSITY (positive index) * * orbitals as WAVEFUNCTION (negative index) * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR STORE ELECTRON DENSITY AT THE END OF THE RUN PRINT ELECTROSTATIC POTENTIAL TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 200 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE) MAX. BETA^2 1.0000E-08 ANDERSON MIXING PARAMETER: 2.0000E-01 BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 0.9000 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 1644/ 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: 2 NUMBER OF ELECTRONS: 2.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 0.0 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. KRYLOV BLOCK SIZE 2 ============================================================ | 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 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 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: 0.29 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38188/ 89332 kBYTES *** RV30! NUMBER OF STATES HAS CHANGED 1 2 RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 39132/ 133220 kBYTES *** ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000 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 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1.31 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 81728/ 133220 kBYTES *** <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 1.429E-01 4.729E-15 3.50 0.72 2 1 5.445E-02 4.729E-15 2.50 0.73 3 1 4.124E-02 4.729E-15 2.50 0.74 4 1 2.533E-02 4.729E-15 2.50 0.73 5 1 2.136E-02 4.729E-15 2.50 0.73 6 1 1.394E-02 4.729E-15 2.50 0.72 7 1 1.219E-02 4.729E-15 2.50 0.73 8 1 8.220E-03 4.729E-15 2.50 0.72 9 1 7.383E-03 4.729E-15 2.50 0.73 10 1 5.113E-03 4.729E-15 2.50 0.73 11 1 4.704E-03 4.729E-15 2.50 0.72 12 1 3.331E-03 4.729E-15 2.50 0.73 13 1 3.126E-03 4.729E-15 2.50 0.72 14 1 2.252E-03 4.729E-15 2.50 0.73 15 1 2.145E-03 4.729E-15 2.50 0.72 16 1 1.565E-03 4.729E-15 2.50 0.73 17 1 1.506E-03 4.729E-15 2.50 0.72 18 1 1.108E-03 4.729E-15 2.50 0.73 19 1 1.074E-03 4.729E-15 2.50 0.73 20 1 7.948E-04 4.729E-15 2.50 0.72 21 1 7.737E-04 4.729E-15 2.50 0.73 22 1 5.747E-04 4.729E-15 2.50 0.72 23 1 5.611E-04 4.729E-15 2.50 0.73 24 1 4.177E-04 4.729E-15 2.50 0.72 25 1 4.086E-04 4.729E-15 2.50 0.73 26 1 3.046E-04 4.729E-15 2.50 0.73 27 1 2.983E-04 4.729E-15 2.50 0.72 28 1 2.226E-04 4.729E-15 2.50 0.74 29 1 2.181E-04 4.729E-15 2.50 0.74 30 1 1.629E-04 4.729E-15 2.50 0.74 31 1 1.597E-04 4.729E-15 2.50 0.80 32 1 1.192E-04 4.729E-15 2.50 0.73 33 1 1.169E-04 4.729E-15 2.50 0.79 34 1 8.735E-05 4.729E-15 2.50 0.76 35 1 8.567E-05 4.729E-15 2.50 0.75 36 1 6.400E-05 4.729E-15 2.50 0.81 37 1 6.278E-05 4.729E-15 2.50 0.83 38 1 4.690E-05 4.729E-15 2.50 0.82 39 1 4.601E-05 4.729E-15 2.50 0.80 40 1 3.437E-05 4.729E-15 2.50 0.80 41 1 3.372E-05 4.729E-15 2.50 0.77 42 1 2.519E-05 4.729E-15 2.50 0.82 43 1 2.471E-05 4.729E-15 2.50 0.82 44 1 1.846E-05 4.729E-15 2.50 0.81 45 1 1.811E-05 4.729E-15 2.50 0.80 46 1 1.353E-05 4.729E-15 2.50 0.78 47 1 1.327E-05 4.729E-15 2.50 0.81 48 1 9.915E-06 4.729E-15 2.50 0.82 49 1 9.726E-06 4.729E-15 2.50 0.82 50 1 7.266E-06 4.729E-15 2.50 0.79 51 1 7.128E-06 4.729E-15 2.50 0.78 52 1 5.325E-06 4.729E-15 2.50 0.80 53 1 5.224E-06 4.729E-15 2.50 0.83 54 1 3.902E-06 4.729E-15 2.50 0.83 55 1 3.828E-06 4.729E-15 2.50 0.78 56 1 2.860E-06 4.729E-15 2.50 0.79 57 1 2.805E-06 4.729E-15 2.50 0.79 58 1 2.096E-06 4.729E-15 2.50 0.83 59 1 2.056E-06 4.729E-15 2.50 0.83 60 1 1.536E-06 4.729E-15 2.50 0.79 61 1 1.506E-06 4.729E-15 2.50 0.80 62 1 1.125E-06 4.729E-15 2.50 0.79 63 1 1.104E-06 4.729E-15 2.50 0.82 64 1 8.247E-07 4.729E-15 2.50 0.83 65 1 8.089E-07 4.729E-15 2.50 0.79 66 1 6.043E-07 4.729E-15 2.50 0.81 67 1 5.928E-07 4.729E-15 2.50 0.77 68 1 4.428E-07 4.729E-15 2.50 0.82 69 1 4.344E-07 4.729E-15 2.50 0.84 70 1 3.245E-07 4.729E-15 2.50 0.79 71 1 3.183E-07 4.729E-15 2.50 0.80 72 1 2.378E-07 4.729E-15 2.50 0.79 73 1 2.333E-07 4.729E-15 2.50 0.81 74 1 1.742E-07 4.729E-15 2.50 0.84 75 1 1.709E-07 4.729E-15 2.50 0.79 76 1 1.277E-07 4.729E-15 2.50 0.81 77 1 1.252E-07 4.729E-15 2.50 0.77 78 1 9.357E-08 4.729E-15 2.50 0.81 79 1 9.178E-08 4.729E-15 2.50 0.84 80 1 6.856E-08 4.729E-15 2.50 0.82 81 1 6.726E-08 4.729E-15 2.50 0.78 82 1 5.024E-08 4.729E-15 2.50 0.79 83 1 4.928E-08 4.729E-15 2.50 0.80 84 1 3.682E-08 4.729E-15 2.50 0.83 85 1 3.611E-08 4.729E-15 2.50 0.82 86 1 2.698E-08 4.729E-15 2.50 0.79 87 1 2.646E-08 4.729E-15 2.50 0.79 88 1 1.977E-08 4.729E-15 2.50 0.79 89 2 8.933E-09 4.729E-15 2.00 0.66 EIGENVALUES(EV) AND OCCUPATION: 1 -10.1571238 2.000 2 0.6647305 0.000 CHEMICAL POTENTIAL = -10.1571234434 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.13245953 A.U. (B) BAND ENERGY = -0.74651799 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58502190 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031700 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84939736 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -1.132460 TCPU= 69.68 == == DRHOMAX= 1.427E-09 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY DENSITY WRITTEN TO FILE ./DENSITY.1 DENSITY WRITTEN TO FILE ./DENSITY.2 DENSITY WRITTEN TO FILE ./WAVEFUNCTION.1 DENSITY WRITTEN TO FILE ./WAVEFUNCTION.2 DENSITY WRITTEN TO FILE ./ELPOT *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 95844/ 145072 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** EIGENVALUES(EV) AND OCCUPATION: 1 -10.1571238 2.000 2 0.6647305 0.000 CHEMICAL POTENTIAL = -10.1571234434 EV **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.42694E-09 NORM = 1.10636E-15 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.13245953 A.U. (B) BAND ENERGY = -0.74651799 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58502190 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031700 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84939736 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS XF 1507142 YF 1507142 PSI 1507142 SCR 1026981 RIN0 753571 RINM1 753571 ROUTM1 753571 ROUT0 753571 RHOE 753571 RMIX 753571 ---------------------------------------------------------------- [PEAK NUMBER 82] PEAK MEMORY 12540864 = 100.3 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 453 22.18 22.29 S_FWFFT 447 20.77 20.76 FFT-G/S 1800 13.37 13.30 VPSI 447 12.72 12.73 FRIESNER 1 0.59 0.60 FWFFT 6 0.55 0.54 ATRHO 1 0.39 0.40 INVFFT 3 0.24 0.26 ---------------------------------------------------------------- TOTAL TIME 70.81 70.88 **************************************************************** CPU TIME : 0 HOURS 1 MINUTES 12.13 SECONDS ELAPSED TIME : 0 HOURS 1 MINUTES 14.15 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:54:53 2005