PROGRAM CPMD STARTED AT: Wed Jan 5 18:05:14 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: 2-si2-prim-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: 13423 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 2 atoms (primitive 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 1524/ 43064 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 **************************************************************** 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 2604/ 43236 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 FOR WAVEFUNCTION CUTOFF: 375 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3040/ 44496 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3440/ 43536 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.96 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3768/ 44692 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 3936/ 45692 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 3960/ 45764 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: 0.76 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 5408/ 45900 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 = -7.15486672 A.U. (K) KINETIC ENERGY = 4.15095452 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -9.04233559 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.08512831 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.13096756 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.47958152 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 6.330E-02 1.059E-02 -7.154867 0.000E+00 0.06 2 2.843E-02 5.314E-03 -7.214428 -5.956E-02 0.06 3 1.443E-02 3.530E-03 -7.229009 -1.458E-02 0.07 4 3.239E-03 4.610E-04 -7.234727 -5.718E-03 0.06 5 7.091E-04 1.298E-04 -7.234932 -2.057E-04 0.07 6 1.191E-04 2.399E-05 -7.234942 -9.543E-06 0.06 7 1.469E-05 4.617E-06 -7.234942 -2.607E-07 0.07 8 8.109E-06 2.086E-06 -7.234942 -6.041E-09 0.07 9 6.337E-06 7.342E-07 -7.234942 -1.985E-09 0.07 10 4.181E-06 5.210E-07 -7.234942 -1.651E-09 0.06 11 2.116E-06 2.623E-07 -7.234942 -1.216E-09 0.07 12 1.159E-06 1.380E-07 -7.234942 -1.610E-10 0.07 13 5.973E-07 6.979E-08 -7.234942 -4.683E-11 0.06 14 3.171E-07 3.831E-08 -7.234942 -1.018E-11 0.07 15 1.808E-07 2.514E-08 -7.234942 -3.470E-12 0.07 16 7.614E-08 1.231E-08 -7.234942 -1.039E-12 0.07 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 5800/ 45900 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 1.553E-03 -1.553E-03 -1.553E-03 2 Si -2.5658 2.5658 2.5658 -1.553E-03 1.553E-03 1.553E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 3.77616E-08 NORM = 5.53587E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 1.55291E-03 NORM = 1.55285E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.23494200 A.U. (K) KINETIC ENERGY = 4.03469676 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.91144818 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.04493910 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.09825585 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.50138553 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS WORK 100400 ATWFR 100400 GNL 80320 YF 59582 PSI 59582 XF 59582 RS1 40160 RS3 40160 RS2 40160 SCR 35977 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 492997 = 3.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME ATRHO 1 0.68 0.68 NLIN 1 0.53 0.53 FORMFN 1 0.40 0.40 S_INVFFT 74 0.26 0.23 FFT-G/S 224 0.19 0.21 FWFFT 19 0.14 0.11 RHOOFR 18 0.14 0.12 INVFFT 19 0.13 0.10 VPSI 19 0.11 0.11 S_FWFFT 38 0.08 0.11 XCENER 18 0.06 0.11 VOFRHOB 18 0.05 0.05 PHASE 38 0.03 0.04 VOFRHOA 18 0.02 0.03 RGGEN 1 0.01 0.00 EICALC 18 0.01 0.01 ODIIS 17 0.01 0.02 ---------------------------------------------------------------- TOTAL TIME 2.85 2.84 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 2.87 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 2.93 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:05:17 2005