PROGRAM CPMD STARTED AT: Wed Jan 5 18:28:52 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: 7-si16-prim.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: 15196 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 16 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 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 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 3 Si -5.131551 0.000000 5.131551 3 4 Si -7.697326 2.565775 7.697326 3 5 Si 0.000000 5.131551 5.131551 3 6 Si -2.565775 7.697326 7.697326 3 7 Si -5.131551 5.131551 10.263102 3 8 Si -7.697326 7.697326 12.828878 3 9 Si -5.131551 5.131551 0.000000 3 10 Si -7.697326 7.697326 2.565775 3 11 Si -10.263102 5.131551 5.131551 3 12 Si -12.828878 7.697326 7.697326 3 13 Si -5.131551 10.263102 5.131551 3 14 Si -7.697326 12.828878 7.697326 3 15 Si -10.263102 10.263102 10.263102 3 16 Si -12.828878 12.828878 12.828878 3 **************************************************************** NUMBER OF STATES: 32 NUMBER OF ELECTRONS: 64.00000 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 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 3772/ 44392 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 20.52620 CELL DIMENSION: 20.5262 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 2162.05098 LATTICE VECTOR A1(BOHR): -10.2631 0.0000 10.2631 LATTICE VECTOR A2(BOHR): 0.0000 10.2631 10.2631 LATTICE VECTOR A3(BOHR): -10.2631 10.2631 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0487 -0.0487 0.0487 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0487 0.0487 0.0487 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0487 0.0487 -0.0487 REAL SPACE MESH: 54 54 54 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2993 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 23928 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 4716/ 46176 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 9380/ 49480 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 1.02 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 10100/ 64644 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 10276/ 71068 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 11128/ 74324 kBYTES *** ATRHO| CHARGE(R-SPACE): 64.000000 (G-SPACE): 64.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 3 Si -5.131551 0.000000 5.131551 4 Si -7.697326 2.565775 7.697326 5 Si 0.000000 5.131551 5.131551 6 Si -2.565775 7.697326 7.697326 7 Si -5.131551 5.131551 10.263102 8 Si -7.697326 7.697326 12.828878 9 Si -5.131551 5.131551 0.000000 10 Si -7.697326 7.697326 2.565775 11 Si -10.263102 5.131551 5.131551 12 Si -12.828878 7.697326 7.697326 13 Si -5.131551 10.263102 5.131551 14 Si -7.697326 12.828878 7.697326 15 Si -10.263102 10.263102 10.263102 16 Si -12.828878 12.828878 12.828878 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 45 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 4.01 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 18296/ 71256 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 64.000000 IN R-SPACE = 64.000000 (K+E1+L+N+X) TOTAL ENERGY = -62.11169406 A.U. (K) KINETIC ENERGY = 24.81217872 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -70.45996872 A.U. (S) ESELF = 85.10768649 A.U. (R) ESR = 0.02451083 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.62088118 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.88956112 A.U. (X) EXCHANGE-CORRELATION ENERGY = -18.97434637 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 7.861E-02 3.234E-03 -62.111694 0.000E+00 2.41 2 2.974E-02 1.234E-03 -62.430581 -3.189E-01 2.46 3 1.343E-02 5.807E-04 -62.463508 -3.293E-02 2.47 4 6.802E-03 1.975E-04 -62.471957 -8.449E-03 2.49 5 1.394E-03 4.680E-05 -62.473782 -1.826E-03 2.54 6 4.230E-04 1.791E-05 -62.473860 -7.771E-05 2.57 7 1.971E-04 6.732E-06 -62.473867 -7.133E-06 2.60 8 3.102E-05 1.463E-06 -62.473868 -8.378E-07 2.62 9 1.500E-05 5.788E-07 -62.473868 -7.578E-08 2.66 10 1.205E-05 3.413E-07 -62.473868 -1.939E-08 2.67 11 9.091E-06 2.147E-07 -62.473868 -1.102E-08 2.68 12 5.933E-06 1.250E-07 -62.473868 -6.308E-09 2.69 13 2.826E-06 7.015E-08 -62.473868 -2.843E-09 2.70 14 1.595E-06 3.804E-08 -62.473868 -4.683E-10 2.67 15 1.033E-06 2.105E-08 -62.473868 -1.180E-10 2.70 16 6.183E-07 1.267E-08 -62.473868 -5.846E-11 2.69 17 3.225E-07 6.908E-09 -62.473868 -2.138E-11 2.66 18 2.016E-07 3.731E-09 -62.473868 -3.759E-12 2.67 19 1.356E-07 2.750E-09 -62.473868 -1.990E-12 2.69 20 1.084E-07 2.051E-09 -62.473868 -1.329E-12 2.69 21 8.795E-08 1.416E-09 -62.473868 -5.898E-13 2.70 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 29832/ 71308 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 3.039E-08 -1.057E-07 1.042E-08 2 Si -2.5658 2.5658 2.5658 2.921E-08 -4.746E-09 -2.658E-08 3 Si -5.1316 0.0000 5.1316 3.501E-08 -8.626E-08 2.183E-08 4 Si -7.6973 2.5658 7.6973 -8.891E-09 1.683E-08 4.467E-08 5 Si 0.0000 5.1316 5.1316 1.550E-08 4.688E-08 2.435E-08 6 Si -2.5658 7.6973 7.6973 3.132E-08 -3.589E-08 7.341E-08 7 Si -5.1316 5.1316 10.2631 3.748E-08 4.493E-08 4.270E-08 8 Si -7.6973 7.6973 12.8289 1.440E-09 -2.400E-08 -3.865E-08 9 Si -5.1316 5.1316 0.0000 -1.121E-08 4.495E-08 -5.472E-08 10 Si -7.6973 7.6973 2.5658 -2.293E-08 -4.830E-08 -3.869E-08 11 Si-10.2631 5.1316 5.1316 -8.192E-08 4.688E-08 -2.433E-08 12 Si-12.8289 7.6973 7.6973 6.906E-09 1.277E-08 4.906E-08 13 Si -5.1316 10.2631 5.1316 3.501E-08 1.115E-08 -2.684E-08 14 Si -7.6973 12.8289 7.6973 -5.754E-08 4.124E-08 2.031E-08 15 Si-10.2631 10.2631 10.2631 -1.830E-08 -8.256E-09 1.044E-08 16 Si-12.8289 12.8289 12.8289 2.919E-08 4.400E-08 -7.523E-08 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.49164E-08 NORM = 9.96571E-10 NUCLEAR GRADIENT: MAX. COMPONENT = 1.05674E-07 NORM = 4.11700E-08 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 64.000000 IN R-SPACE = 64.000000 (K+E1+L+N+X) TOTAL ENERGY = -62.47386826 A.U. (K) KINETIC ENERGY = 25.73038155 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -70.77428117 A.U. (S) ESELF = 85.10768649 A.U. (R) ESR = 0.02451083 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.43143494 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.47843766 A.U. (X) EXCHANGE-CORRELATION ENERGY = -19.33984123 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 957840 CATOM 383104 PSI 332750 YF 332750 XF 332750 GDE 239460 SCR 214431 C0 191560 C2 191560 SC0 191552 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 4144340 = 33.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 736 15.34 15.99 FFT-G/S 2240 11.80 11.87 S_FWFFT 384 8.70 8.80 VPSI 38 6.75 6.83 RHOOFR 22 5.78 5.68 ODIIS 22 5.77 5.98 EICALC 23 1.01 1.01 INVFFT 24 0.94 0.94 FWFFT 23 0.88 0.90 XCENER 23 0.72 0.72 ATRHO 1 0.70 0.70 NLIN 1 0.53 0.55 RNLSM1 38 0.48 0.54 RGS 22 0.45 0.50 OVLAP 23 0.45 0.56 FORMFN 1 0.38 0.39 VOFRHOB 23 0.37 0.37 FNONLOC 38 0.32 0.38 VOFRHOA 23 0.29 0.27 FORCES 22 0.27 0.22 PHASE 47 0.24 0.28 OVLAP2 16 0.21 0.26 ROTATE 22 0.19 0.20 ---------------------------------------------------------------- TOTAL TIME 62.57 63.93 **************************************************************** CPU TIME : 0 HOURS 1 MINUTES 2.85 SECONDS ELAPSED TIME : 0 HOURS 1 MINUTES 4.24 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:29:56 2005