PROGRAM CPMD STARTED AT: Wed Jan 5 18:40:57 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: 9-si8-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: 15195 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * k-point calculation with 8 atoms (conventional cell) * * and automatic special points from 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 1532/ 43064 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 5.131551 10.263102 5.131551 3 2 Si 10.263102 5.131551 5.131551 3 3 Si 5.131551 5.131551 0.000000 3 4 Si 10.263102 10.263102 0.000000 3 5 Si 7.697326 2.565775 7.697326 3 6 Si 2.565775 2.565775 2.565775 3 7 Si 2.565775 7.697326 7.697326 3 8 Si 7.697326 7.697326 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 8 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): 1 NKP KX KY KZ WEIGHT 1 0.250000 0.250000 0.250000 1.000000 **************************************************************** NUMBER OF STATES: 16 NUMBER OF ELECTRONS: 32.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 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 3204/ 43744 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 3408/ 43952 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE 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): 1081.02549 LATTICE VECTOR A1(BOHR): 10.2631 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 10.2631 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 10.2631 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0974 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0974 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0974 REAL SPACE MESH: 36 36 36 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 3911 NUMBER OF PLANE WAVES AT GAMMA POINT 2969 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11936 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 1 NKP KX KY KZ WEIGHT NGW 1 0.25000 0.25000 0.25000 1.00000 2998 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 4448/ 45832 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 5028/ 45052 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.99 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 5560/ 55216 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5748/ 58924 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 6512/ 61172 kBYTES *** ATRHO| CHARGE(R-SPACE): 32.000000 (G-SPACE): 32.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 5.131551 10.263102 5.131551 2 Si 10.263102 5.131551 5.131551 3 Si 5.131551 5.131551 0.000000 4 Si 10.263102 10.263102 0.000000 5 Si 7.697326 2.565775 7.697326 6 Si 2.565775 2.565775 2.565775 7 Si 2.565775 7.697326 7.697326 8 Si 7.697326 7.697326 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 21 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 2.10 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 10428/ 59164 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 32.000000 IN R-SPACE = 32.000000 (K+E1+L+N+X) TOTAL ENERGY = -30.80409210 A.U. (K) KINETIC ENERGY = 12.25729587 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -35.30386580 A.U. (S) ESELF = 42.55384324 A.U. (R) ESR = 0.01225538 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.34657907 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.04510766 A.U. (X) EXCHANGE-CORRELATION ENERGY = -9.46833629 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.670E-01 5.331E-03 -30.804092 0.000E+00 0.84 2 7.935E-02 2.120E-03 -31.462730 -6.586E-01 0.87 3 2.966E-02 1.204E-03 -31.568102 -1.054E-01 0.88 4 9.684E-03 3.228E-04 -31.590953 -2.285E-02 0.91 5 5.331E-03 1.375E-04 -31.594708 -3.754E-03 0.92 6 2.092E-03 7.659E-05 -31.595545 -8.369E-04 0.95 7 1.215E-03 3.008E-05 -31.595751 -2.065E-04 0.97 8 8.513E-04 1.409E-05 -31.595792 -4.129E-05 1.00 9 4.597E-04 7.646E-06 -31.595803 -1.104E-05 1.01 10 2.269E-04 4.030E-06 -31.595806 -2.799E-06 1.02 11 7.929E-05 1.889E-06 -31.595807 -8.809E-07 1.00 ODIIS| Insufficient progress; reset! 12 3.411E-05 9.085E-07 -31.595807 -2.156E-07 0.85 13 2.307E-05 5.357E-07 -31.595807 -2.362E-08 0.85 14 1.587E-05 3.716E-07 -31.595807 -1.100E-08 0.87 15 1.141E-05 3.051E-07 -31.595807 -7.255E-09 0.89 16 5.398E-06 9.015E-08 -31.595807 -5.092E-09 0.93 17 2.705E-06 5.185E-08 -31.595807 -3.250E-10 0.94 18 5.700E-07 3.334E-08 -31.595807 -1.255E-10 0.94 19 3.028E-07 1.022E-08 -31.595807 -1.885E-11 0.95 20 1.470E-07 8.376E-09 -31.595807 -5.908E-12 0.99 21 8.826E-08 3.165E-09 -31.595807 -1.009E-12 1.01 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 BOTTOM LEVEL -9.0915448 MINIMUM CB 1.4448196 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 0.250000 0.250000 0.250000 1.000000 1 -9.0915448 2.000 2 -7.1343120 2.000 3 -7.1343119 2.000 4 -7.1343119 2.000 5 -4.3251730 2.000 6 -4.3251730 2.000 7 -4.3251730 2.000 8 -1.7508103 2.000 9 -1.4073802 2.000 10 -1.4073802 2.000 11 -1.4073802 2.000 12 -0.1235239 2.000 13 -0.1235239 2.000 14 -0.1235239 2.000 15 1.4448196 2.000 16 1.4448196 2.000 >>>>> BAND ENERGY -3.4487640 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 19460/ 59040 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 5.1316 10.2631 5.1316 2.171E-03 2.171E-03 2.171E-03 2 Si 10.2631 5.1316 5.1316 2.171E-03 2.171E-03 2.171E-03 3 Si 5.1316 5.1316 0.0000 2.171E-03 2.171E-03 2.171E-03 4 Si 10.2631 10.2631 0.0000 2.171E-03 2.171E-03 2.171E-03 5 Si 7.6973 2.5658 7.6973 -2.171E-03 -2.171E-03 -2.171E-03 6 Si 2.5658 2.5658 2.5658 -2.171E-03 -2.171E-03 -2.171E-03 7 Si 2.5658 7.6973 7.6973 -2.171E-03 -2.171E-03 -2.171E-03 8 Si 7.6973 7.6973 2.5658 -2.171E-03 -2.171E-03 -2.171E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.82556E-08 NORM = 3.16469E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 2.17139E-03 NORM = 2.17135E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 32.000000 IN R-SPACE = 32.000000 (K+E1+L+N+X) TOTAL ENERGY = -31.59580734 A.U. (K) KINETIC ENERGY = 12.11676987 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -35.24206099 A.U. (S) ESELF = 42.55384324 A.U. (R) ESR = 0.01225538 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.23444201 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.86306615 A.U. (X) EXCHANGE-CORRELATION ENERGY = -9.56802438 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 626000 CATOM 250368 GDE 156500 SCR 126070 SC0 125192 C2 125192 C0 125192 PSI 101306 YF 101306 XF 101306 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 2463753 = 19.7 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 752 5.10 5.33 FFT-G/S 2272 4.44 4.48 ODIIS 21 2.59 2.62 S_FWFFT 384 2.48 2.55 VPSI 30 2.36 2.21 RHOOFR_C 23 1.89 1.91 ATRHO 1 0.67 0.68 NLIN 1 0.52 0.52 FORMFN 1 0.40 0.40 OVLAP_C 22 0.31 0.37 RGS_C 22 0.29 0.33 RNLSM1 30 0.27 0.33 FWFFT 23 0.27 0.26 K_FORCES 22 0.26 0.25 EICALC 23 0.26 0.26 INVFFT 24 0.25 0.27 FNONLOC 30 0.24 0.24 XCENER 23 0.21 0.23 VOFRHOB 23 0.18 0.13 ROTATE_C 21 0.13 0.16 VOFRHOA 23 0.09 0.10 PHASE 47 0.06 0.08 OVLAP2_C 8 0.06 0.11 ---------------------------------------------------------------- TOTAL TIME 23.33 23.82 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 23.54 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 24.07 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:41:21 2005