PROGRAM CPMD STARTED AT: Wed Jan 5 18:05:02 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: 1-si8-conv-wfopt.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: 13421 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 8 atoms (conventional cell). * ****************************************************************************** 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 STORE ELECTRON DENSITY AT THE END OF THE RUN 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/ 43072 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 **************************************************************** 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 3104/ 43736 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 FOR WAVEFUNCTION CUTOFF: 1485 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11936 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3760/ 45212 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 4808/ 44900 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.95 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 5340/ 49476 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5512/ 51436 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 5720/ 52288 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: 1.23 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 8564/ 51728 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 = -31.04500722 A.U. (K) KINETIC ENERGY = 12.48242951 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -35.30207666 A.U. (S) ESELF = 42.55384324 A.U. (R) ESR = 0.01225538 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.31669226 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.97093544 A.U. (X) EXCHANGE-CORRELATION ENERGY = -9.51298776 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 7.176E-02 4.530E-03 -31.045007 0.000E+00 0.39 2 2.748E-02 1.773E-03 -31.202837 -1.578E-01 0.41 3 1.236E-02 8.558E-04 -31.221885 -1.905E-02 0.42 4 5.755E-03 3.114E-04 -31.227039 -5.153E-03 0.42 5 9.657E-04 6.373E-05 -31.228149 -1.110E-03 0.45 6 3.317E-04 2.602E-05 -31.228179 -3.054E-05 0.44 7 1.131E-04 7.646E-06 -31.228182 -2.968E-06 0.44 8 1.807E-05 1.238E-06 -31.228183 -2.585E-07 0.46 9 1.514E-05 3.887E-07 -31.228183 -1.270E-08 0.46 10 1.199E-05 2.575E-07 -31.228183 -3.358E-09 0.46 11 8.705E-06 1.995E-07 -31.228183 -2.235E-09 0.47 12 4.743E-06 1.205E-07 -31.228183 -1.646E-09 0.44 13 1.250E-06 6.090E-08 -31.228183 -6.327E-10 0.47 14 5.854E-07 2.797E-08 -31.228183 -4.842E-11 0.46 15 4.220E-07 1.258E-08 -31.228183 -8.864E-12 0.45 16 3.170E-07 8.218E-09 -31.228183 -4.341E-12 0.47 17 1.970E-07 5.993E-09 -31.228183 -3.070E-12 0.47 18 1.083E-07 3.417E-09 -31.228183 -1.329E-12 0.46 19 5.215E-08 1.979E-09 -31.228183 -3.695E-13 0.46 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 11496/ 51728 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 5.1316 10.2631 5.1316 2.681E-08 -4.305E-08 -2.774E-08 2 Si 10.2631 5.1316 5.1316 -1.066E-08 2.880E-08 -2.652E-08 3 Si 5.1316 5.1316 0.0000 1.735E-08 2.165E-08 1.425E-08 4 Si 10.2631 10.2631 0.0000 -1.912E-08 -3.216E-08 2.768E-08 5 Si 7.6973 2.5658 7.6973 -4.210E-08 9.879E-09 -2.114E-08 6 Si 2.5658 2.5658 2.5658 2.974E-08 2.267E-08 1.111E-08 7 Si 2.5658 7.6973 7.6973 4.096E-08 -4.160E-08 -2.590E-08 8 Si 7.6973 7.6973 2.5658 -3.341E-08 -3.813E-08 1.411E-08 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 2.90706E-08 NORM = 1.26837E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 4.30503E-08 NORM = 2.79983E-08 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 32.000000 IN R-SPACE = 32.000000 (K+E1+L+N+X) TOTAL ENERGY = -31.22818261 A.U. (K) KINETIC ENERGY = 12.88240566 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -35.41331682 A.U. (S) ESELF = 42.55384324 A.U. (R) ESR = 0.01225538 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.21897257 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.76754792 A.U. (X) EXCHANGE-CORRELATION ENERGY = -9.68379194 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 237680 PSI 101306 YF 101306 XF 101306 WORK 100400 ATWFR 100400 CATOM 95040 GNL 80320 SCR 74725 GDE 59420 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 1326156 = 10.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 344 2.06 2.22 FFT-G/S 1040 1.90 1.73 ODIIS 20 1.27 1.30 S_FWFFT 176 1.06 1.06 VPSI 28 0.91 0.94 RHOOFR 21 0.85 0.85 ATRHO 1 0.68 0.68 NLIN 1 0.53 0.53 FORMFN 1 0.38 0.40 FWFFT 22 0.25 0.25 INVFFT 22 0.23 0.24 EICALC 21 0.20 0.20 XCENER 21 0.20 0.23 VOFRHOB 21 0.12 0.11 RGS 20 0.09 0.07 OVLAP 21 0.08 0.13 VOFRHOA 21 0.07 0.09 FNONLOC 28 0.06 0.07 ROTATE 20 0.06 0.04 PHASE 44 0.05 0.08 OVLAP2 8 0.05 0.05 FORCES 20 0.05 0.06 RNLSM1 29 0.05 0.14 ---------------------------------------------------------------- TOTAL TIME 11.20 11.47 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 11.31 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 12.07 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:05:14 2005