PROGRAM CPMD STARTED AT: Wed Jan 5 18:29:56 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: 8-si64-conv.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: 15215 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 64 atoms (2x2x2 of 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 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 9 Si 15.394653 10.263102 5.131551 3 10 Si 20.526204 5.131551 5.131551 3 11 Si 15.394653 5.131551 0.000000 3 12 Si 20.526204 10.263102 0.000000 3 13 Si 17.960428 2.565775 7.697326 3 14 Si 12.828878 2.565775 2.565775 3 15 Si 12.828878 7.697326 7.697326 3 16 Si 17.960428 7.697326 2.565775 3 17 Si 5.131551 20.526204 5.131551 3 18 Si 10.263102 15.394653 5.131551 3 19 Si 5.131551 15.394653 0.000000 3 20 Si 10.263102 20.526204 0.000000 3 21 Si 7.697326 12.828878 7.697326 3 22 Si 2.565775 12.828878 2.565775 3 23 Si 2.565775 17.960428 7.697326 3 24 Si 7.697326 17.960428 2.565775 3 25 Si 15.394653 20.526204 5.131551 3 26 Si 20.526204 15.394653 5.131551 3 27 Si 15.394653 15.394653 0.000000 3 28 Si 20.526204 20.526204 0.000000 3 29 Si 17.960428 12.828878 7.697326 3 30 Si 12.828878 12.828878 2.565775 3 31 Si 12.828878 17.960428 7.697326 3 32 Si 17.960428 17.960428 2.565775 3 33 Si 5.131551 10.263102 15.394653 3 34 Si 10.263102 5.131551 15.394653 3 35 Si 5.131551 5.131551 10.263102 3 36 Si 10.263102 10.263102 10.263102 3 37 Si 7.697326 2.565775 17.960428 3 38 Si 2.565775 2.565775 12.828878 3 39 Si 2.565775 7.697326 17.960428 3 40 Si 7.697326 7.697326 12.828878 3 41 Si 15.394653 10.263102 15.394653 3 42 Si 20.526204 5.131551 15.394653 3 43 Si 15.394653 5.131551 10.263102 3 44 Si 20.526204 10.263102 10.263102 3 45 Si 17.960428 2.565775 17.960428 3 46 Si 12.828878 2.565775 12.828878 3 47 Si 12.828878 7.697326 17.960428 3 48 Si 17.960428 7.697326 12.828878 3 49 Si 5.131551 20.526204 15.394653 3 50 Si 10.263102 15.394653 15.394653 3 51 Si 5.131551 15.394653 10.263102 3 52 Si 10.263102 20.526204 10.263102 3 53 Si 7.697326 12.828878 17.960428 3 54 Si 2.565775 12.828878 12.828878 3 55 Si 2.565775 17.960428 17.960428 3 56 Si 7.697326 17.960428 12.828878 3 57 Si 15.394653 20.526204 15.394653 3 58 Si 20.526204 15.394653 15.394653 3 59 Si 15.394653 15.394653 10.263102 3 60 Si 20.526204 20.526204 10.263102 3 61 Si 17.960428 12.828878 17.960428 3 62 Si 12.828878 12.828878 12.828878 3 63 Si 12.828878 17.960428 17.960428 3 64 Si 17.960428 17.960428 12.828878 3 **************************************************************** NUMBER OF STATES: 128 NUMBER OF ELECTRONS: 256.00000 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 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 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 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 7724/ 48348 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE 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): 8648.20394 LATTICE VECTOR A1(BOHR): 20.5262 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 20.5262 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.5262 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0487 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0487 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0487 REAL SPACE MESH: 72 72 72 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 11936 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 95868 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 10432/ 51896 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 22100/ 62208 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 1.22 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 23960/ 285832 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 24148/ 331468 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 36544/ 380996 kBYTES *** ATRHO| CHARGE(R-SPACE): 256.000000 (G-SPACE): 256.000000 **************************************************************** * 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 9 Si 15.394653 10.263102 5.131551 10 Si 20.526204 5.131551 5.131551 11 Si 15.394653 5.131551 0.000000 12 Si 20.526204 10.263102 0.000000 13 Si 17.960428 2.565775 7.697326 14 Si 12.828878 2.565775 2.565775 15 Si 12.828878 7.697326 7.697326 16 Si 17.960428 7.697326 2.565775 17 Si 5.131551 20.526204 5.131551 18 Si 10.263102 15.394653 5.131551 19 Si 5.131551 15.394653 0.000000 20 Si 10.263102 20.526204 0.000000 21 Si 7.697326 12.828878 7.697326 22 Si 2.565775 12.828878 2.565775 23 Si 2.565775 17.960428 7.697326 24 Si 7.697326 17.960428 2.565775 25 Si 15.394653 20.526204 5.131551 26 Si 20.526204 15.394653 5.131551 27 Si 15.394653 15.394653 0.000000 28 Si 20.526204 20.526204 0.000000 29 Si 17.960428 12.828878 7.697326 30 Si 12.828878 12.828878 2.565775 31 Si 12.828878 17.960428 7.697326 32 Si 17.960428 17.960428 2.565775 33 Si 5.131551 10.263102 15.394653 34 Si 10.263102 5.131551 15.394653 35 Si 5.131551 5.131551 10.263102 36 Si 10.263102 10.263102 10.263102 37 Si 7.697326 2.565775 17.960428 38 Si 2.565775 2.565775 12.828878 39 Si 2.565775 7.697326 17.960428 40 Si 7.697326 7.697326 12.828878 41 Si 15.394653 10.263102 15.394653 42 Si 20.526204 5.131551 15.394653 43 Si 15.394653 5.131551 10.263102 44 Si 20.526204 10.263102 10.263102 45 Si 17.960428 2.565775 17.960428 46 Si 12.828878 2.565775 12.828878 47 Si 12.828878 7.697326 17.960428 48 Si 17.960428 7.697326 12.828878 49 Si 5.131551 20.526204 15.394653 50 Si 10.263102 15.394653 15.394653 51 Si 5.131551 15.394653 10.263102 52 Si 10.263102 20.526204 10.263102 53 Si 7.697326 12.828878 17.960428 54 Si 2.565775 12.828878 12.828878 55 Si 2.565775 17.960428 17.960428 56 Si 7.697326 17.960428 12.828878 57 Si 15.394653 20.526204 15.394653 58 Si 20.526204 15.394653 15.394653 59 Si 15.394653 15.394653 10.263102 60 Si 20.526204 20.526204 10.263102 61 Si 17.960428 12.828878 17.960428 62 Si 12.828878 12.828878 12.828878 63 Si 12.828878 17.960428 17.960428 64 Si 17.960428 17.960428 12.828878 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 189 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 51.01 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 82120/ 331624 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 256.000000 IN R-SPACE = 256.000000 (K+E1+L+N+X) TOTAL ENERGY = -251.31527646 A.U. (K) KINETIC ENERGY = 92.99005661 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -280.10312723 A.U. (S) ESELF = 340.43074594 A.U. (R) ESR = 0.09804395 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 2.52956004 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 8.41770621 A.U. (X) EXCHANGE-CORRELATION ENERGY = -75.14947208 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 7.775E-02 1.641E-03 -251.315276 0.000E+00 23.79 2 2.865E-02 5.657E-04 -252.590638 -1.275E+00 26.46 3 1.328E-02 2.513E-04 -252.696337 -1.057E-01 26.55 4 6.643E-03 9.016E-05 -252.718838 -2.250E-02 25.16 5 1.859E-03 2.409E-05 -252.722975 -4.137E-03 25.71 6 4.844E-04 8.508E-06 -252.723274 -2.986E-04 27.09 7 1.789E-04 3.681E-06 -252.723307 -3.335E-05 26.87 8 6.882E-05 1.161E-06 -252.723312 -4.756E-06 27.82 9 2.430E-05 4.104E-07 -252.723313 -7.537E-07 28.28 10 1.043E-05 1.899E-07 -252.723313 -1.115E-07 27.94 11 5.951E-06 8.433E-08 -252.723313 -2.288E-08 27.97 12 4.381E-06 4.339E-08 -252.723313 -6.825E-09 27.98 13 2.918E-06 3.024E-08 -252.723313 -3.340E-09 27.93 14 1.926E-06 1.964E-08 -252.723313 -1.665E-09 27.91 15 1.055E-06 1.123E-08 -252.723313 -7.221E-10 28.00 16 6.245E-07 5.846E-09 -252.723313 -1.759E-10 27.83 17 3.812E-07 3.477E-09 -252.723313 -5.409E-11 27.89 18 2.438E-07 2.004E-09 -252.723313 -1.756E-11 27.75 19 1.459E-07 1.112E-09 -252.723313 -3.553E-12 28.00 20 9.867E-08 6.973E-10 -252.723313 -2.871E-12 27.97 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 265308/ 331632 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 5.1316 10.2631 5.1316 -3.687E-09 5.827E-10 2.304E-09 2 Si 10.2631 5.1316 5.1316 -4.075E-09 3.323E-09 -4.490E-09 3 Si 5.1316 5.1316 0.0000 -3.931E-09 7.343E-09 -5.202E-09 4 Si 10.2631 10.2631 0.0000 4.692E-11 3.646E-10 1.640E-09 5 Si 7.6973 2.5658 7.6973 -2.930E-09 6.402E-10 -3.318E-09 6 Si 2.5658 2.5658 2.5658 -2.418E-09 9.219E-09 1.614E-09 7 Si 2.5658 7.6973 7.6973 3.715E-09 1.214E-09 -1.678E-09 8 Si 7.6973 7.6973 2.5658 2.567E-09 3.068E-09 2.368E-10 9 Si 15.3947 10.2631 5.1316 -5.045E-09 1.051E-09 -2.960E-10 10 Si 20.5262 5.1316 5.1316 -5.731E-09 4.653E-09 -7.005E-09 11 Si 15.3947 5.1316 0.0000 -3.760E-09 7.414E-09 -2.520E-09 12 Si 20.5262 10.2631 0.0000 1.304E-09 3.395E-10 1.368E-09 13 Si 17.9604 2.5658 7.6973 -2.346E-09 -8.037E-10 -1.321E-09 14 Si 12.8289 2.5658 2.5658 -3.907E-10 8.894E-09 4.253E-09 15 Si 12.8289 7.6973 7.6973 1.375E-09 -9.239E-10 -1.482E-09 16 Si 17.9604 7.6973 2.5658 3.857E-09 -1.420E-09 2.652E-09 17 Si 5.1316 20.5262 5.1316 -2.139E-09 -8.121E-12 3.724E-09 18 Si 10.2631 15.3947 5.1316 -8.679E-09 6.026E-09 -6.190E-09 19 Si 5.1316 15.3947 0.0000 -1.197E-09 4.216E-09 -5.799E-09 20 Si 10.2631 20.5262 0.0000 2.030E-09 -2.138E-09 -5.182E-10 21 Si 7.6973 12.8289 7.6973 -2.022E-09 2.088E-09 -7.783E-09 22 Si 2.5658 12.8289 2.5658 -3.960E-09 9.268E-09 1.209E-09 23 Si 2.5658 17.9604 7.6973 1.619E-09 1.542E-09 -5.513E-10 24 Si 7.6973 17.9604 2.5658 3.982E-09 -1.352E-09 1.548E-09 25 Si 15.3947 20.5262 5.1316 -2.491E-09 -2.165E-09 -1.402E-10 26 Si 20.5262 15.3947 5.1316 -3.180E-09 2.756E-09 -6.008E-09 27 Si 15.3947 15.3947 0.0000 -2.302E-09 5.973E-09 -1.734E-09 28 Si 20.5262 20.5262 0.0000 2.206E-09 -7.374E-09 2.688E-09 29 Si 17.9604 12.8289 7.6973 -2.081E-09 -1.549E-10 -4.577E-09 30 Si 12.8289 12.8289 2.5658 9.002E-10 8.107E-09 -8.758E-10 31 Si 12.8289 17.9604 7.6973 3.071E-10 4.100E-10 -2.209E-09 32 Si 17.9604 17.9604 2.5658 1.196E-09 -3.038E-10 7.428E-10 33 Si 5.1316 10.2631 15.3947 -2.491E-09 -2.165E-09 -1.402E-10 34 Si 10.2631 5.1316 15.3947 -3.180E-09 2.756E-09 -6.008E-09 35 Si 5.1316 5.1316 10.2631 -2.302E-09 5.973E-09 -1.734E-09 36 Si 10.2631 10.2631 10.2631 2.206E-09 -7.374E-09 2.688E-09 37 Si 7.6973 2.5658 17.9604 -2.081E-09 -1.549E-10 -4.577E-09 38 Si 2.5658 2.5658 12.8289 9.002E-10 8.107E-09 -8.758E-10 39 Si 2.5658 7.6973 17.9604 3.071E-10 4.100E-10 -2.209E-09 40 Si 7.6973 7.6973 12.8289 1.196E-09 -3.038E-10 7.428E-10 41 Si 15.3947 10.2631 15.3947 -2.139E-09 -8.119E-12 3.724E-09 42 Si 20.5262 5.1316 15.3947 -8.679E-09 6.026E-09 -6.190E-09 43 Si 15.3947 5.1316 10.2631 -1.197E-09 4.216E-09 -5.799E-09 44 Si 20.5262 10.2631 10.2631 2.030E-09 -2.138E-09 -5.182E-10 45 Si 17.9604 2.5658 17.9604 -2.022E-09 2.088E-09 -7.783E-09 46 Si 12.8289 2.5658 12.8289 -3.960E-09 9.268E-09 1.209E-09 47 Si 12.8289 7.6973 17.9604 1.619E-09 1.542E-09 -5.513E-10 48 Si 17.9604 7.6973 12.8289 3.982E-09 -1.352E-09 1.548E-09 49 Si 5.1316 20.5262 15.3947 -5.045E-09 1.051E-09 -2.960E-10 50 Si 10.2631 15.3947 15.3947 -5.731E-09 4.653E-09 -7.005E-09 51 Si 5.1316 15.3947 10.2631 -3.760E-09 7.414E-09 -2.520E-09 52 Si 10.2631 20.5262 10.2631 1.304E-09 3.395E-10 1.368E-09 53 Si 7.6973 12.8289 17.9604 -2.346E-09 -8.037E-10 -1.321E-09 54 Si 2.5658 12.8289 12.8289 -3.907E-10 8.894E-09 4.253E-09 55 Si 2.5658 17.9604 17.9604 1.375E-09 -9.239E-10 -1.482E-09 56 Si 7.6973 17.9604 12.8289 3.857E-09 -1.420E-09 2.652E-09 57 Si 15.3947 20.5262 15.3947 -3.687E-09 5.827E-10 2.304E-09 58 Si 20.5262 15.3947 15.3947 -4.075E-09 3.323E-09 -4.490E-09 59 Si 15.3947 15.3947 10.2631 -3.931E-09 7.343E-09 -5.202E-09 60 Si 20.5262 20.5262 10.2631 4.692E-11 3.646E-10 1.640E-09 61 Si 17.9604 12.8289 17.9604 -2.930E-09 6.402E-10 -3.318E-09 62 Si 12.8289 12.8289 12.8289 -2.418E-09 9.219E-09 1.614E-09 63 Si 12.8289 17.9604 17.9604 3.715E-09 1.214E-09 -1.678E-09 64 Si 17.9604 17.9604 12.8289 2.567E-09 3.068E-09 2.368E-10 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.19835E-08 NORM = 5.09190E-10 NUCLEAR GRADIENT: MAX. COMPONENT = 9.26810E-09 NORM = 3.76381E-09 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 256.000000 IN R-SPACE = 256.000000 (K+E1+L+N+X) TOTAL ENERGY = -252.72331285 A.U. (K) KINETIC ENERGY = 97.12978551 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -282.11330110 A.U. (S) ESELF = 340.43074594 A.U. (R) ESR = 0.09804395 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 1.88163309 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 6.91366886 A.U. (X) EXCHANGE-CORRELATION ENERGY = -76.53509921 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 15278160 CATOM 6111232 GDE 3819540 SCR 3088614 C2 3055624 C0 3055624 SC0 3055616 EIGR 1527808 PSI 778034 YF 778034 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 43393095 = 347.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 2816 141.00 147.61 FFT-G/S 8576 108.03 113.98 ODIIS 21 83.38 89.85 S_FWFFT 1472 73.80 76.77 VPSI 85 64.41 66.58 RHOOFR 21 54.35 57.18 RNLSM1 85 14.29 15.84 OVLAP2 64 13.96 15.04 OVLAP 22 13.14 14.79 RGS 21 12.79 13.97 EICALC 22 12.72 13.06 ROTATE 21 8.75 8.96 FNONLOC 85 8.31 8.73 FORCES 21 3.22 3.40 INVFFT 23 1.99 2.04 FWFFT 22 1.93 2.00 XCENER 22 1.64 1.64 ---------------------------------------------------------------- TOTAL TIME 617.71 651.47 **************************************************************** CPU TIME : 0 HOURS 10 MINUTES 26.55 SECONDS ELAPSED TIME : 0 HOURS 11 MINUTES 0.86 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:40:57 2005