PROGRAM CPMD STARTED AT: Wed Jan 5 12:54:54 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: 3-h2-prop.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: 22682 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * calculate some properties. * * NOTE: to include the virtual orbital, * * we need to read the restart from the * * KS-energies calculation and set STATES to 2. * ****************************************************************************** CALCULATE SOME PROPERTIES PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS 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-05 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 1640/ 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 ============================================================ | 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 PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 1.00 WARNING! LSFBTR ACCURACY ONLY 3.726389749603154E-005 INITIALIZATION TIME: 0.30 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS CALCULATE DIPOLE MOMENT **************************************************************** * PROPERTY CALCULATIONS * **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38904/ 108452 kBYTES *** CENTER OF INTEGRATION (CORE CHARGE): 7.55890 7.55890 7.55890 DIPOLE MOMENT X Y Z TOTAL 0.00000 0.00000 0.00000 0.00000 atomic units 0.00000 0.00000 0.00000 0.00000 Debye **************************************************************** LOCALIZATION OF WAVEFUNCTION FUNCTIONAL: VANDERBILT |M|^2 OPTIMISATION: JACOBI ROTATION CONVERGENCE CRITERIA: 1.0000E-08 MAXIMUM # OF STEPS: 2000 RANDOMIZATION AMPLITUDE: 0.0000E+00 STEP SIZE: 1.0000E-01 OPERATOR: 1 X WEIGHT/L^2= 1.0000 OPERATOR: 2 Y WEIGHT/L^2= 1.0000 OPERATOR: 3 Z WEIGHT/L^2= 1.0000 **************************************************************** **** CENTERS AND SPREAD BEFORE THE OPTIMIZATION **** **************************************************************** * WANNIER CENTERS - ^2 * **************************************************************** 0.0000 0.0000 0.0000 1.5705 -15.1178 0.0000 0.0000 3.4097 TOTAL SPREAD OF THE SYSTEM 4.9802 **************************************************************** **************************************************************** * WANNIER CENTERS - ^2 * **************************************************************** 0.0000 0.0000 0.0000 1.5705 -15.1178 0.0000 0.0000 3.4097 TOTAL SPREAD OF THE SYSTEM 4.9802 **************************************************************** DENSITY WRITTEN TO FILE ./WANNIER_1.1 DENSITY WRITTEN TO FILE ./WANNIER_1.2 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** PROWFN| THE NEW SIZE OF THE PROGRAM IS 40524/ 87588 kBYTES *** WAVEFUNCTIONS IN ATOMIC ORBITAL BASIS ORBITAL 1 2 COMPLETNESS 0.958 0.544 OCCUPATION 2.000 0.000 1 H S 0.518 -1.132 2 H S 0.518 1.132 POPULATION ANALYSIS FROM PROJECTED WAVEFUNCTIONS ATOM MULLIKEN LOWDIN VALENCE 1 H 0.042 0.042 0.917 2 H 0.042 0.042 0.917 UNASSIGNED CHARGE 0.085 0.085 MAYER BOND ORDERS FROM PROJECTED WAVEFUNCTIONS 1 H 2 H 1 H 0.000 0.917 2 H 0.917 0.000 ================================================================ BIG MEMORY ALLOCATIONS PSI 1507142 PSI 1507142 YF 1507142 XF 1507142 RHOE 753571 GK 409815 SCG 273210 SCR 273210 EIROP 273210 SCR 273210 ---------------------------------------------------------------- [PEAK NUMBER 73] PEAK MEMORY 7727478 = 61.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME OPEIGR 3 0.14 0.25 FORMFN 1 0.11 0.11 FWFFT 1 0.09 0.10 RGGEN 1 0.08 0.09 NUMPW 1 0.07 0.07 S_INVFFT 1 0.06 0.06 DIPO 1 0.06 0.05 SETDIP 1 0.04 0.03 RHOOFR 1 0.04 0.05 LOCALIZE 1 0.03 0.41 FFT-G/S 2 0.02 0.03 LOADC 2 0.01 0.01 EICALC 1 0.01 0.02 PHASE 1 0.01 0.01 PUTPS 1 0.01 0.01 ---------------------------------------------------------------- TOTAL TIME 0.78 1.31 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 0.85 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 1.77 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:54:55 2005