PROGRAM CPMD STARTED AT: Wed Jan 5 16:54:39 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 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 1-proton-wfopt.inp THIS JOB RUNS ON: fatsdomino THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/11-h3op_h2o THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/11-h3op_h2o THE PROCESS ID IS: 19505 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * wf opt for proton in water * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 200 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-06 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 5 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 50 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 2000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 5.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1632/ 49088 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 1.384602 -8.019997 4.135854 3 2 O -1.577354 -8.924609 8.256402 3 3 O 5.011175 -2.969515 -0.247365 3 4 O 6.164853 -8.435926 5.000593 3 5 O -8.949931 9.167061 -3.866190 3 6 O -4.520225 0.748898 7.413584 3 7 O -1.038026 -8.643607 -3.873749 3 8 O 4.305174 -6.412029 -8.251866 3 9 O -6.640875 -8.201411 4.599971 3 10 O -7.264485 1.025743 -4.720347 3 11 O 5.031395 4.296292 4.844124 3 12 O 7.615785 4.688410 -5.896701 3 13 O -2.529398 -1.532568 -0.389284 3 14 O 6.358172 -8.262449 -0.486415 3 15 O 1.401232 -1.177866 -3.551362 3 16 O 8.614316 6.852146 8.178545 3 17 O 2.731221 7.224422 -2.539225 3 18 O 1.445640 2.447195 8.011682 3 19 O -4.859052 5.866276 -9.229233 3 20 O -7.786994 6.153704 1.905978 3 21 O 0.849621 5.882339 2.668482 3 22 O 7.747499 0.043086 8.001289 3 23 O -1.021775 -4.576349 -7.491819 3 24 O -8.574443 -2.159957 -0.461093 3 25 O -3.029609 3.338012 1.083191 3 26 O -6.045800 -2.990680 -8.382258 3 27 O 1.056735 -2.792826 3.392247 3 28 O -3.479552 5.422380 -3.918914 3 29 O 1.760091 3.143559 -5.713964 3 30 O 9.231500 1.219818 3.550984 3 31 O -9.028166 -7.549455 -8.679700 3 32 O -5.548236 -6.085107 -0.137572 3 33 O 3.524528 -2.487068 7.914361 3 34 H 0.340907 -8.143018 5.706217 3 35 H 0.866061 -6.491587 3.152819 3 36 H -1.683179 -7.276390 9.174809 3 37 H -2.734434 -10.175985 9.072952 3 38 H 5.066922 -4.856407 -0.157981 3 39 H 6.747267 -2.303387 -0.583736 3 40 H 4.278529 -8.525310 4.926516 3 41 H 6.830037 -9.933723 5.941299 3 42 H -9.834701 7.541518 -4.248104 3 43 H -9.875141 10.080554 -2.494816 3 44 H -5.355106 0.721119 5.718500 3 45 H -5.099804 -0.737938 8.425721 3 46 H 0.384559 -9.612658 -3.094237 3 47 H -2.354599 -9.848118 -4.495847 3 48 H 5.945834 -7.199100 -7.742018 3 49 H 2.878809 -7.344231 -7.434938 3 50 H -8.072720 -7.116519 5.186353 3 51 H -5.217156 -8.088783 5.837553 3 52 H -6.789785 -0.073510 -6.182428 3 53 H -5.820923 2.169783 -4.297804 3 54 H 6.282772 2.975752 4.332386 3 55 H 5.719256 5.285375 6.299969 3 56 H 8.893995 3.482765 -5.200904 3 57 H 5.918433 3.858065 -5.928070 3 58 H -3.695548 -2.984633 -0.069353 3 59 H -3.279619 0.047432 0.326167 3 60 H 5.974558 -8.125822 1.358902 3 61 H 5.170290 -9.494739 -1.287092 3 62 H 2.918304 -1.977220 -2.757299 3 63 H -0.077101 -1.336414 -2.385023 3 64 H 10.480798 6.559617 8.143207 3 65 H 7.886582 6.087374 9.745884 3 66 H 2.511257 6.197545 -0.968296 3 67 H 2.567760 6.104004 -4.052139 3 68 H 2.297529 3.146394 6.476469 3 69 H -0.414228 2.761835 7.898299 3 70 H -4.420636 4.116957 -9.794072 3 71 H -4.527406 6.031438 -7.376167 3 72 H -7.647532 7.555125 3.166236 3 73 H -9.225642 6.503681 0.731702 3 74 H 2.471951 5.402349 3.510544 3 75 H 0.531958 7.728223 2.919438 3 76 H 8.451233 0.550099 6.322267 3 77 H 9.166116 -0.270798 9.209769 3 78 H -1.116072 -5.767444 -6.027659 3 79 H -0.010582 -3.056632 -7.003325 3 80 H -8.032280 -1.321296 -2.065282 3 81 H -7.506748 -3.689312 -0.157603 3 82 H -4.512477 4.426872 1.515371 3 83 H -1.452443 4.120359 1.769728 3 84 H -7.317964 -4.385487 -8.295519 3 85 H -4.305174 -3.725973 -8.400399 3 86 H 2.603098 -2.481588 2.351386 3 87 H -0.476778 -2.294694 2.406755 3 88 H -2.166760 4.227506 -4.567090 3 89 H -3.933465 4.957129 -2.144461 3 90 H 1.898797 1.530489 -4.739622 3 91 H 1.525954 2.753331 -7.548133 3 92 H 10.103798 2.816826 3.041514 3 93 H 9.359246 -0.042141 2.150319 3 94 H -8.388305 -8.099177 -6.988774 3 95 H -9.482645 -9.069929 -9.705822 3 96 H -5.645178 -6.951735 1.538804 3 97 H -5.530094 -7.378435 -1.515182 3 98 H 3.529441 -4.121492 8.935380 3 99 H 5.233218 -1.630645 7.668130 3 100 H 2.314536 -2.421873 6.415620 3 **************************************************************** NUMBER OF STATES: 132 NUMBER OF ELECTRONS: 264.00000 CHARGE: 1.00000 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 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 2- 3-2004 | ------------------------------------------------------------ | oxygen C-A + B88gx + LYPgc exchange-corr | | z = 8.00 zv = 6.00 exfact = 1.00000 | | etot = -31.57898 | | index orbital occupation energy | | 1 200 2.00 -1.75 | | 2 210 4.00 -0.66 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.75 1.20 2 | | 2 0 -0.20 1.20 2 | | 3 1 -0.80 1.20 2 | | 4 1 0.20 1.20 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -0.92437 | | index orbital occupation energy | | 1 100 1.00 -0.48 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = 0.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.48 0.80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO VANDERBILT * * H 1.0080 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 7464/ 60904 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 18.82150 CELL DIMENSION: 18.8215 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 6667.49578 LATTICE VECTOR A1(BOHR): 18.8215 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 18.8215 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8215 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0531 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0531 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0531 REAL SPACE MESH: 72 72 72 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6999 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 78686 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17812/ 73528 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 29272/ 77972 kBYTES *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 3.57 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 30796/ 171564 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 30992/ 331452 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 165508/ 354280 kBYTES *** ATRHO| CHARGE(R-SPACE): 265.000000 (G-SPACE): 265.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.384602 -8.019997 4.135854 2 O -1.577354 -8.924609 8.256402 3 O 5.011175 -2.969515 -0.247365 4 O 6.164853 -8.435926 5.000593 5 O -8.949931 9.167061 -3.866190 6 O -4.520225 0.748898 7.413584 7 O -1.038026 -8.643607 -3.873749 8 O 4.305174 -6.412029 -8.251866 9 O -6.640875 -8.201411 4.599971 10 O -7.264485 1.025743 -4.720347 11 O 5.031395 4.296292 4.844124 12 O 7.615785 4.688410 -5.896701 13 O -2.529398 -1.532568 -0.389284 14 O 6.358172 -8.262449 -0.486415 15 O 1.401232 -1.177866 -3.551362 16 O 8.614316 6.852146 8.178545 17 O 2.731221 7.224422 -2.539225 18 O 1.445640 2.447195 8.011682 19 O -4.859052 5.866276 -9.229233 20 O -7.786994 6.153704 1.905978 21 O 0.849621 5.882339 2.668482 22 O 7.747499 0.043086 8.001289 23 O -1.021775 -4.576349 -7.491819 24 O -8.574443 -2.159957 -0.461093 25 O -3.029609 3.338012 1.083191 26 O -6.045800 -2.990680 -8.382258 27 O 1.056735 -2.792826 3.392247 28 O -3.479552 5.422380 -3.918914 29 O 1.760091 3.143559 -5.713964 30 O 9.231500 1.219818 3.550984 31 O -9.028166 -7.549455 -8.679700 32 O -5.548236 -6.085107 -0.137572 33 O 3.524528 -2.487068 7.914361 34 H 0.340907 -8.143018 5.706217 35 H 0.866061 -6.491587 3.152819 36 H -1.683179 -7.276390 9.174809 37 H -2.734434 -10.175985 9.072952 38 H 5.066922 -4.856407 -0.157981 39 H 6.747267 -2.303387 -0.583736 40 H 4.278529 -8.525310 4.926516 41 H 6.830037 -9.933723 5.941299 42 H -9.834701 7.541518 -4.248104 43 H -9.875141 10.080554 -2.494816 44 H -5.355106 0.721119 5.718500 45 H -5.099804 -0.737938 8.425721 46 H 0.384559 -9.612658 -3.094237 47 H -2.354599 -9.848118 -4.495847 48 H 5.945834 -7.199100 -7.742018 49 H 2.878809 -7.344231 -7.434938 50 H -8.072720 -7.116519 5.186353 51 H -5.217156 -8.088783 5.837553 52 H -6.789785 -0.073510 -6.182428 53 H -5.820923 2.169783 -4.297804 54 H 6.282772 2.975752 4.332386 55 H 5.719256 5.285375 6.299969 56 H 8.893995 3.482765 -5.200904 57 H 5.918433 3.858065 -5.928070 58 H -3.695548 -2.984633 -0.069353 59 H -3.279619 0.047432 0.326167 60 H 5.974558 -8.125822 1.358902 61 H 5.170290 -9.494739 -1.287092 62 H 2.918304 -1.977220 -2.757299 63 H -0.077101 -1.336414 -2.385023 64 H 10.480798 6.559617 8.143207 65 H 7.886582 6.087374 9.745884 66 H 2.511257 6.197545 -0.968296 67 H 2.567760 6.104004 -4.052139 68 H 2.297529 3.146394 6.476469 69 H -0.414228 2.761835 7.898299 70 H -4.420636 4.116957 -9.794072 71 H -4.527406 6.031438 -7.376167 72 H -7.647532 7.555125 3.166236 73 H -9.225642 6.503681 0.731702 74 H 2.471951 5.402349 3.510544 75 H 0.531958 7.728223 2.919438 76 H 8.451233 0.550099 6.322267 77 H 9.166116 -0.270798 9.209769 78 H -1.116072 -5.767444 -6.027659 79 H -0.010582 -3.056632 -7.003325 80 H -8.032280 -1.321296 -2.065282 81 H -7.506748 -3.689312 -0.157603 82 H -4.512477 4.426872 1.515371 83 H -1.452443 4.120359 1.769728 84 H -7.317964 -4.385487 -8.295519 85 H -4.305174 -3.725973 -8.400399 86 H 2.603098 -2.481588 2.351386 87 H -0.476778 -2.294694 2.406755 88 H -2.166760 4.227506 -4.567090 89 H -3.933465 4.957129 -2.144461 90 H 1.898797 1.530489 -4.739622 91 H 1.525954 2.753331 -7.548133 92 H 10.103798 2.816826 3.041514 93 H 9.359246 -0.042141 2.150319 94 H -8.388305 -8.099177 -6.988774 95 H -9.482645 -9.069929 -9.705822 96 H -5.645178 -6.951735 1.538804 97 H -5.530094 -7.378435 -1.515182 98 H 3.529441 -4.121492 8.935380 99 H 5.233218 -1.630645 7.668130 100 H 2.314536 -2.421873 6.415620 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 297 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 36.14 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 206280/ 331452 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 264.000000 IN R-SPACE = 264.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE O 33 1.337 H 67 0.028 (K+E1+L+N+X) TOTAL ENERGY = -545.24055340 A.U. (K) KINETIC ENERGY = 275.00930380 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -356.55227303 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.06441340 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -553.29408077 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 241.15525741 A.U. (X) EXCHANGE-CORRELATION ENERGY = -151.55876081 A.U. GRADIENT CORRECTION ENERGY = -8.69172928 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 9.847E-02 2.041E-02 -545.240553 0.000E+00 17.39 2 1.655E-01 1.874E-02 -549.898327 -4.658E+00 17.49 3 7.500E-02 2.309E-03 -567.224481 -1.733E+01 17.57 4 4.434E-02 1.555E-03 -568.260621 -1.036E+00 17.72 5 3.139E-02 5.713E-04 -568.495822 -2.352E-01 17.84 6 2.015E-02 3.910E-04 -568.555561 -5.974E-02 17.85 7 1.445E-02 1.806E-04 -568.572372 -1.681E-02 17.85 8 1.090E-02 1.831E-04 -568.576091 -3.719E-03 17.84 9 6.264E-03 5.590E-05 -568.579731 -3.641E-03 17.87 10 4.074E-03 4.712E-05 -568.580330 -5.984E-04 17.83 11 3.047E-03 2.329E-05 -568.580585 -2.548E-04 17.86 12 2.028E-03 1.736E-05 -568.580691 -1.062E-04 17.86 13 1.406E-03 1.251E-05 -568.580737 -4.635E-05 17.83 14 8.340E-04 8.254E-06 -568.580763 -2.555E-05 17.83 15 6.683E-04 6.364E-06 -568.580770 -7.297E-06 17.84 16 3.831E-04 3.396E-06 -568.580776 -5.932E-06 17.85 17 2.679E-04 2.571E-06 -568.580778 -1.799E-06 17.84 18 1.685E-04 1.547E-06 -568.580779 -1.136E-06 17.85 19 9.962E-05 1.330E-06 -568.580779 -4.476E-07 17.83 20 7.475E-05 7.671E-07 -568.580779 -2.000E-07 17.84 21 3.948E-05 6.403E-07 -568.580780 -1.198E-07 17.84 22 2.824E-05 3.889E-07 -568.580780 -4.555E-08 17.82 23 2.069E-05 2.646E-07 -568.580780 -2.238E-08 17.83 24 1.489E-05 1.881E-07 -568.580780 -1.115E-08 17.86 25 1.064E-05 1.380E-07 -568.580780 -6.543E-09 17.84 26 8.517E-06 1.113E-07 -568.580780 -5.091E-10 17.85 27 6.004E-06 7.127E-08 -568.580780 -1.549E-09 17.84 28 4.549E-06 6.365E-08 -568.580780 -1.961E-09 17.84 29 3.361E-06 3.669E-08 -568.580780 -4.725E-09 17.85 30 2.569E-06 3.330E-08 -568.580780 6.187E-09 17.84 31 2.337E-06 2.087E-08 -568.580780 -6.774E-09 17.84 32 1.885E-06 1.210E-08 -568.580780 3.578E-09 17.85 33 1.656E-06 9.995E-09 -568.580780 -9.065E-10 17.82 34 1.961E-06 1.799E-08 -568.580780 1.237E-09 17.85 35 1.436E-06 9.324E-09 -568.580780 1.015E-09 17.83 36 1.658E-06 9.956E-09 -568.580780 -2.271E-09 17.83 37 2.343E-06 1.878E-08 -568.580780 3.484E-09 17.85 38 1.444E-06 1.043E-08 -568.580780 -1.888E-10 17.81 39 8.792E-07 6.763E-09 -568.580780 -5.674E-10 17.83 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 267068/ 331452 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.384602 -8.019997 4.135854 2 O -1.577354 -8.924609 8.256402 3 O 5.011175 -2.969515 -0.247365 4 O 6.164853 -8.435926 5.000593 5 O -8.949931 9.167061 -3.866190 6 O -4.520225 0.748898 7.413584 7 O -1.038026 -8.643607 -3.873749 8 O 4.305174 -6.412029 -8.251866 9 O -6.640875 -8.201411 4.599971 10 O -7.264485 1.025743 -4.720347 11 O 5.031395 4.296292 4.844124 12 O 7.615785 4.688410 -5.896701 13 O -2.529398 -1.532568 -0.389284 14 O 6.358172 -8.262449 -0.486415 15 O 1.401232 -1.177866 -3.551362 16 O 8.614316 6.852146 8.178545 17 O 2.731221 7.224422 -2.539225 18 O 1.445640 2.447195 8.011682 19 O -4.859052 5.866276 -9.229233 20 O -7.786994 6.153704 1.905978 21 O 0.849621 5.882339 2.668482 22 O 7.747499 0.043086 8.001289 23 O -1.021775 -4.576349 -7.491819 24 O -8.574443 -2.159957 -0.461093 25 O -3.029609 3.338012 1.083191 26 O -6.045800 -2.990680 -8.382258 27 O 1.056735 -2.792826 3.392247 28 O -3.479552 5.422380 -3.918914 29 O 1.760091 3.143559 -5.713964 30 O 9.231500 1.219818 3.550984 31 O -9.028166 -7.549455 -8.679700 32 O -5.548236 -6.085107 -0.137572 33 O 3.524528 -2.487068 7.914361 34 H 0.340907 -8.143018 5.706217 35 H 0.866061 -6.491587 3.152819 36 H -1.683179 -7.276390 9.174809 37 H -2.734434 -10.175985 9.072952 38 H 5.066922 -4.856407 -0.157981 39 H 6.747267 -2.303387 -0.583736 40 H 4.278529 -8.525310 4.926516 41 H 6.830037 -9.933723 5.941299 42 H -9.834701 7.541518 -4.248104 43 H -9.875141 10.080554 -2.494816 44 H -5.355106 0.721119 5.718500 45 H -5.099804 -0.737938 8.425721 46 H 0.384559 -9.612658 -3.094237 47 H -2.354599 -9.848118 -4.495847 48 H 5.945834 -7.199100 -7.742018 49 H 2.878809 -7.344231 -7.434938 50 H -8.072720 -7.116519 5.186353 51 H -5.217156 -8.088783 5.837553 52 H -6.789785 -0.073510 -6.182428 53 H -5.820923 2.169783 -4.297804 54 H 6.282772 2.975752 4.332386 55 H 5.719256 5.285375 6.299969 56 H 8.893995 3.482765 -5.200904 57 H 5.918433 3.858065 -5.928070 58 H -3.695548 -2.984633 -0.069353 59 H -3.279619 0.047432 0.326167 60 H 5.974558 -8.125822 1.358902 61 H 5.170290 -9.494739 -1.287092 62 H 2.918304 -1.977220 -2.757299 63 H -0.077101 -1.336414 -2.385023 64 H 10.480798 6.559617 8.143207 65 H 7.886582 6.087374 9.745884 66 H 2.511257 6.197545 -0.968296 67 H 2.567760 6.104004 -4.052139 68 H 2.297529 3.146394 6.476469 69 H -0.414228 2.761835 7.898299 70 H -4.420636 4.116957 -9.794072 71 H -4.527406 6.031438 -7.376167 72 H -7.647532 7.555125 3.166236 73 H -9.225642 6.503681 0.731702 74 H 2.471951 5.402349 3.510544 75 H 0.531958 7.728223 2.919438 76 H 8.451233 0.550099 6.322267 77 H 9.166116 -0.270798 9.209769 78 H -1.116072 -5.767444 -6.027659 79 H -0.010582 -3.056632 -7.003325 80 H -8.032280 -1.321296 -2.065282 81 H -7.506748 -3.689312 -0.157603 82 H -4.512477 4.426872 1.515371 83 H -1.452443 4.120359 1.769728 84 H -7.317964 -4.385487 -8.295519 85 H -4.305174 -3.725973 -8.400399 86 H 2.603098 -2.481588 2.351386 87 H -0.476778 -2.294694 2.406755 88 H -2.166760 4.227506 -4.567090 89 H -3.933465 4.957129 -2.144461 90 H 1.898797 1.530489 -4.739622 91 H 1.525954 2.753331 -7.548133 92 H 10.103798 2.816826 3.041514 93 H 9.359246 -0.042141 2.150319 94 H -8.388305 -8.099177 -6.988774 95 H -9.482645 -9.069929 -9.705822 96 H -5.645178 -6.951735 1.538804 97 H -5.530094 -7.378435 -1.515182 98 H 3.529441 -4.121492 8.935380 99 H 5.233218 -1.630645 7.668130 100 H 2.314536 -2.421873 6.415620 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.79160E-07 NORM = 6.76262E-09 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 264.000000 IN R-SPACE = 264.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE O 33 0.833 H 67 0.028 (K+E1+L+N+X) TOTAL ENERGY = -568.58077962 A.U. (K) KINETIC ENERGY = 259.64559359 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -378.61850739 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.06441340 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -460.53576777 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.50467837 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.57677642 A.U. GRADIENT CORRECTION ENERGY = -7.30012551 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS EIGRB 15737200 PME 4619380 CATOM 2785602 SCR 2102657 C2 1847744 C0 1847744 SC0 1847736 EIGR 1399800 GDE 1154845 PSI 778034 ---------------------------------------------------------------- [PEAK NUMBER 93] PEAK MEMORY 39757747 = 318.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NLFORCE 39 115.96 115.98 S_INVFFT 5281 109.19 109.13 FFT-G/S 15976 86.59 86.62 RNLSM1 179 70.29 81.51 S_FWFFT 2707 56.48 56.54 VPSI 139 50.71 50.76 RHOOFR 39 44.40 44.40 RHOV 39 42.29 42.31 NEWD 40 37.44 37.47 ODIIS 39 26.98 27.01 EICALC 40 16.97 17.02 OVLAP 79 12.12 13.48 FWFFT 240 9.77 9.76 INVFFT 200 7.94 7.96 GCENER 40 6.64 6.67 ROTATE 39 6.11 6.09 HNLMAT 39 5.67 5.68 RGSVAN 39 4.83 4.84 OVLAP2 100 4.71 5.36 FNONLOC 100 2.92 2.90 QINIT 1 2.89 2.90 PHASE 440 2.54 2.49 GRADEN 40 2.31 2.36 XCENER 40 2.03 2.02 FORCES 39 1.84 1.86 ---------------------------------------------------------------- TOTAL TIME 729.62 743.14 **************************************************************** CPU TIME : 0 HOURS 12 MINUTES 14.35 SECONDS ELAPSED TIME : 0 HOURS 12 MINUTES 30.39 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 17:07:10 2005