PROGRAM CPMD STARTED AT: Wed Jan 5 18:05:17 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 3 2005 -- 11:53:36 *** THE INPUT FILE IS: 3-si2-prim-k2x2x2.inp THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de THE CURRENT DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE TEMPORARY DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE PROCESS ID IS: 13425 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * k-point calculation with 2 atoms (primitive cell) * * and a 2x2x2 MP-mesh. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 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: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 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 1528/ 43068 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 2 K POINTS MONKHORST-PACK MESH 2 2 2 MAXIMAL NUMBER OF K POINTS 8 CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 2 NKP KX KY KZ WEIGHT 1 -0.250000 0.250000 0.250000 0.250000 2 0.250000 -0.250000 0.750000 0.750000 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Fri Dec 1 09:27:49 1995 | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy -288.192200 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -.39831 | | 3 P 2.1000 -.15353 | | 3 D 2.1000 -.15353 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy -3.745869 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2700/ 43244 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2812/ 43356 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 10.26310 CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 270.25637 LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316 LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316 LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974 REAL SPACE MESH: 30 30 30 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243 NUMBER OF PLANE WAVES AT GAMMA POINT 749 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 2 NKP KX KY KZ WEIGHT NGW 1 -0.25000 0.25000 0.25000 0.25000 754 2 0.25000 -0.25000 0.75000 0.75000 748 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3352/ 44732 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3636/ 43636 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.98 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3980/ 45916 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4156/ 47456 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 4252/ 47692 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.96 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6288/ 47716 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.21206904 A.U. (K) KINETIC ENERGY = 3.22948222 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -9.09078715 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.11249470 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.23156101 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.44304064 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 2.623E-01 1.771E-02 -7.212069 0.000E+00 0.20 2 1.337E-01 7.064E-03 -7.758163 -5.461E-01 0.20 3 5.801E-02 3.875E-03 -7.869897 -1.117E-01 0.19 4 2.249E-02 2.010E-03 -7.893390 -2.349E-02 0.20 5 9.826E-03 4.922E-04 -7.899466 -6.077E-03 0.20 6 3.345E-03 2.662E-04 -7.900305 -8.391E-04 0.21 7 1.466E-03 9.394E-05 -7.900438 -1.322E-04 0.19 8 8.370E-04 4.052E-05 -7.900470 -3.262E-05 0.20 9 3.864E-04 2.197E-05 -7.900477 -6.805E-06 0.21 10 1.387E-04 1.222E-05 -7.900478 -9.962E-07 0.20 ODIIS| Insufficient progress for K = 2; reset! 11 6.931E-05 4.703E-06 -7.900478 -2.293E-07 0.21 12 2.346E-05 2.199E-06 -7.900478 -4.418E-08 0.20 13 1.410E-05 1.259E-06 -7.900478 -2.963E-09 0.20 14 8.550E-06 8.553E-07 -7.900478 -1.182E-09 0.19 15 4.743E-06 2.808E-07 -7.900478 -8.019E-10 0.20 16 3.157E-06 1.631E-07 -7.900478 -7.949E-11 0.20 17 1.228E-06 8.085E-08 -7.900478 -3.790E-11 0.21 18 7.114E-07 4.772E-08 -7.900478 -8.661E-12 0.20 19 4.057E-07 2.765E-08 -7.900478 -3.808E-12 0.20 20 2.155E-07 1.627E-08 -7.900478 -1.204E-12 0.19 21 1.476E-07 9.522E-09 -7.900478 -3.535E-13 0.21 ODIIS| Insufficient progress for K = 2; reset! 22 8.543E-08 5.498E-09 -7.900478 -1.643E-13 0.21 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 BOTTOM LEVEL -9.0819391 MINIMUM CB 1.4621277 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 -0.250000 0.250000 0.250000 0.250000 1 -9.0819391 2.000 2 -1.7420202 2.000 3 1.4435863 2.000 4 1.4621277 2.000 K POINT: 2 0.250000 -0.250000 0.750000 0.750000 1 -7.1448842 2.000 2 -4.2745778 2.000 3 -1.3979910 2.000 4 -0.1085857 2.000 >>>>> BAND ENERGY -0.8580105 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 7892/ 47716 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 4.286E-04 -4.286E-04 3.846E-03 2 Si -2.5658 2.5658 2.5658 -4.286E-04 4.286E-04 -3.846E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.54319E-08 NORM = 5.49827E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 3.84591E-03 NORM = 2.24785E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.90047843 A.U. (K) KINETIC ENERGY = 3.02961312 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.80861134 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.05859705 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.21561768 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.39569493 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS ATWFR 100400 WORK 100400 PME 99680 GNL 80320 YF 59582 XF 59582 PSI 59582 RS3 40160 RS2 40160 RS1 40160 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 735154 = 5.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 392 1.22 1.23 FFT-G/S 1184 1.07 1.10 ATRHO 1 0.67 0.67 S_FWFFT 200 0.62 0.64 VPSI 50 0.61 0.58 RHOOFR_C 24 0.53 0.53 NLIN 1 0.52 0.52 FORMFN 1 0.40 0.40 INVFFT 25 0.17 0.15 ODIIS 44 0.16 0.14 FWFFT 24 0.14 0.14 XCENER 24 0.13 0.14 PHASE 49 0.12 0.08 VOFRHOA 24 0.04 0.04 OVLAP_C 46 0.03 0.02 RGS_C 46 0.02 0.02 RNLSM1 50 0.02 0.04 K_FORCES 23 0.02 0.08 ---------------------------------------------------------------- TOTAL TIME 6.49 6.51 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 6.57 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 6.76 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:05:24 2005