PROGRAM CPMD STARTED AT: Mon Apr 26 14:56:12 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.0 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 *** Apr 26 2004 -- 14:35:28 *** THE INPUT FILE IS: cpmd-init-run.in THIS JOB RUNS ON: magicslim THE CURRENT DIRECTORY IS: /home/akohlmey/testing/prot THE TEMPORARY DIRECTORY IS: /home/akohlmey/testing/prot THE PROCESS ID IS: 10212 CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 200 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 600.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 20 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 4.000000E+02 TOLERANCE: 5.000000E+01 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 1001 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 1140/ 14124 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 5476/ 21016 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: 60 60 60 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6999 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 56226 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 13052/ 30324 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 19572/ 33716 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: 2.44 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 20712/ 95964 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 35496/ 210476 kBYTES *** **************************************************************** * 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 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * 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 **************************************************************** CPU TIME FOR INITIALIZATION: 21.01 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 O 1.3841 -8.0188 4.1363 -5.146E-03 -1.945E-02 -1.467E-02 2 O -1.5759 -8.9252 8.2560 -3.492E-02 1.940E-02 5.074E-03 3 O 5.0097 -2.9693 -0.2467 5.848E-03 -4.908E-03 -7.465E-03 4 O 6.1654 -8.4369 5.0012 1.323E-03 1.660E-03 -4.038E-03 5 O -8.9496 9.1660 -3.8669 8.850E-03 1.234E-02 9.852E-03 6 O -4.5203 0.7472 7.4133 1.379E-03 3.401E-02 -5.818E-03 7 O -1.0375 -8.6443 -3.8751 -3.271E-02 2.115E-02 3.003E-03 8 O 4.3057 -6.4132 -8.2513 -2.614E-02 6.159E-03 7.818E-03 9 O -6.6417 -8.2011 4.6002 1.844E-02 2.471E-03 1.162E-03 10 O -7.2637 1.0239 -4.7196 -5.955E-03 2.679E-02 -6.562E-03 11 O 5.0312 4.2978 4.8438 6.038E-03 -1.853E-02 1.022E-02 12 O 7.6164 4.6891 -5.8960 -1.867E-02 -9.608E-03 -1.010E-02 13 O -2.5287 -1.5332 -0.3905 -2.525E-02 -6.309E-04 3.088E-02 14 O 6.3593 -8.2620 -0.4874 -2.476E-02 3.837E-04 2.172E-02 15 O 1.4002 -1.1771 -3.5517 1.592E-02 -1.168E-02 5.835E-04 16 O 8.6137 6.8537 8.1782 2.559E-03 -2.195E-02 -2.693E-03 17 O 2.7320 7.2240 -2.5384 -5.146E-03 5.580E-03 -8.471E-03 18 O 1.4453 2.4480 8.0123 -2.281E-02 -3.500E-03 -1.622E-02 19 O -4.8606 5.8670 -9.2288 2.724E-02 -9.631E-03 -8.995E-03 20 O -7.7871 6.1554 1.9064 -7.558E-04 -2.652E-02 -4.930E-03 21 O 0.8488 5.8819 2.6670 1.688E-02 9.392E-03 8.665E-03 22 O 7.7476 0.0444 8.0014 4.206E-03 -2.709E-02 1.225E-02 23 O -1.0226 -4.5776 -7.4917 1.213E-02 2.325E-02 -1.148E-02 24 O -8.5758 -2.1595 -0.4604 1.370E-02 5.571E-03 -1.667E-02 25 O -3.0285 3.3381 1.0821 -5.000E-02 -1.861E-03 3.908E-04 26 O -6.0468 -2.9911 -8.3827 1.423E-02 9.271E-03 6.208E-03 27 O 1.0585 -2.7923 3.3914 -2.729E-02 -1.053E-02 1.821E-02 28 O -3.4793 5.4223 -3.9190 -1.143E-02 -1.503E-02 -1.227E-02 29 O 1.7618 3.1437 -5.7150 -2.648E-02 2.047E-02 5.745E-03 30 O 9.2319 1.2208 3.5503 -2.571E-03 -6.492E-03 -3.082E-03 31 O -9.0294 -7.5500 -8.6803 2.389E-02 2.693E-02 2.489E-02 32 O -5.5486 -6.0853 -0.1360 1.075E-02 -8.599E-03 -3.445E-02 33 O 3.5254 -2.4866 7.9151 -2.810E-02 6.551E-03 -2.498E-02 34 H 0.3422 -8.1445 5.7081 -2.934E-03 -9.659E-05 -5.528E-03 35 H 0.8607 -6.4931 3.1575 7.181E-03 -4.010E-04 9.889E-03 36 H -1.6788 -7.2785 9.1775 8.389E-05 -1.010E-02 -3.398E-03 37 H -2.7346-10.1749 9.0753 6.000E-03 1.905E-03 -1.088E-02 38 H 5.0734 -4.8572 -0.1600 8.376E-03 1.086E-02 -8.741E-03 39 H 6.7448 -2.3040 -0.5793 -9.863E-05 -1.537E-02 1.660E-03 40 H 4.2764 -8.5212 4.9182 6.176E-03 2.008E-03 6.855E-03 41 H 6.8297 -9.9342 5.9433 -6.617E-03 1.411E-02 -9.607E-03 42 H -9.8408 7.5455 -4.2485 2.348E-03 8.533E-03 2.936E-03 43 H -9.8736 10.0778 -2.4958 -3.185E-03 -7.319E-03 -5.725E-03 44 H -5.3544 0.7153 5.7204 6.290E-03 1.458E-03 1.650E-02 45 H -5.1019 -0.7375 8.4289 -4.083E-03 2.545E-03 -1.010E-02 46 H 0.3835 -9.6118 -3.0945 -4.459E-03 -6.154E-03 -2.465E-03 47 H -2.3575 -9.8523 -4.4977 2.144E-02 6.604E-03 1.670E-02 48 H 5.9459 -7.2007 -7.7408 -4.943E-03 1.066E-02 -8.789E-03 49 H 2.8789 -7.3531 -7.4337 1.590E-02 1.599E-02 -7.988E-03 50 H -8.0721 -7.1185 5.1876 1.065E-02 -7.087E-03 5.458E-05 51 H -5.2175 -8.0859 5.8405 -1.133E-02 -2.114E-03 -7.299E-03 52 H -6.7894 -0.0720 -6.1829 4.418E-03 2.170E-03 8.166E-03 53 H -5.8248 2.1769 -4.2997 -6.659E-03 -1.293E-02 -7.942E-03 54 H 6.2811 2.9748 4.3306 -3.416E-03 1.080E-02 4.642E-03 55 H 5.7198 5.2837 6.3002 5.084E-03 -1.339E-02 -1.408E-02 56 H 8.8891 3.4826 -5.1999 -3.062E-03 -5.062E-03 -9.736E-03 57 H 5.9180 3.8542 -5.9298 1.141E-02 5.352E-03 5.150E-03 58 H -3.7021 -2.9834 -0.0650 1.215E-02 6.618E-03 -1.086E-02 59 H -3.2821 0.0488 0.3280 7.974E-03 -2.814E-03 -5.287E-03 60 H 5.9758 -8.1261 1.3637 7.739E-03 -1.274E-02 -7.827E-03 61 H 5.1680 -9.4963 -1.2819 5.445E-04 6.537E-03 2.710E-03 62 H 2.9165 -1.9776 -2.7553 -9.375E-03 2.499E-03 2.572E-03 63 H -0.0812 -1.3422 -2.3813 8.697E-03 1.400E-03 -2.945E-03 64 H 10.4758 6.5568 8.1384 -4.568E-03 -8.720E-03 1.087E-02 65 H 7.8901 6.0908 9.7451 1.279E-02 -6.612E-03 4.392E-03 66 H 2.5150 6.2013 -0.9685 -8.877E-03 -2.176E-04 -8.079E-03 67 H 2.5659 6.1037 -4.0525 -1.884E-04 -6.416E-03 1.007E-02 68 H 2.3016 3.1501 6.4763 -7.990E-03 -7.252E-03 1.329E-02 69 H -0.4186 2.7580 7.8985 2.166E-02 -3.448E-03 -9.987E-03 70 H -4.4201 4.1141 -9.7931 -4.818E-03 7.941E-03 3.414E-03 71 H -4.5291 6.0299 -7.3776 -4.682E-03 -9.831E-03 -6.127E-03 72 H -7.6525 7.5550 3.1700 9.012E-05 1.360E-04 -1.122E-02 73 H -9.2202 6.4991 0.7288 1.054E-02 6.720E-03 1.368E-02 74 H 2.4704 5.4019 3.5139 -3.704E-03 5.621E-03 -6.322E-03 75 H 0.5241 7.7260 2.9233 1.409E-02 -5.227E-03 1.205E-03 76 H 8.4554 0.5555 6.3226 5.029E-03 -7.938E-03 2.951E-03 77 H 9.1661 -0.2716 9.2120 -1.626E-02 1.344E-03 -1.891E-02 78 H -1.1149 -5.7626 -6.0266 6.220E-03 8.791E-04 6.597E-03 79 H -0.0148 -3.0549 -7.0011 -4.724E-03 -1.547E-02 4.029E-03 80 H -8.0269 -1.3188 -2.0660 -2.022E-03 -5.654E-03 1.059E-02 81 H -7.5045 -3.6947 -0.1565 -6.331E-03 4.140E-03 -1.075E-02 82 H -4.5105 4.4261 1.5273 1.046E-02 -6.757E-03 -4.642E-03 83 H -1.4545 4.1185 1.7701 4.566E-03 9.141E-03 4.599E-03 84 H -7.3155 -4.3860 -8.2912 4.645E-03 -9.468E-04 -1.026E-02 85 H -4.3054 -3.7337 -8.3988 -4.263E-03 4.564E-03 9.361E-03 86 H 2.6035 -2.4813 2.3516 -7.115E-03 1.511E-04 -6.943E-03 87 H -0.4747 -2.2920 2.4008 1.031E-02 2.257E-03 2.816E-03 88 H -2.1635 4.2325 -4.5653 6.489E-04 3.750E-03 1.255E-02 89 H -3.9349 4.9593 -2.1469 1.539E-02 -2.622E-03 -4.661E-03 90 H 1.8955 1.5305 -4.7434 -4.994E-03 -9.454E-03 3.316E-03 91 H 1.5309 2.7510 -7.5518 4.713E-03 2.499E-03 5.395E-03 92 H 10.1030 2.8185 3.0472 -1.392E-03 -2.892E-03 -6.205E-03 93 H 9.3587 -0.0437 2.1533 6.484E-03 2.160E-03 -3.475E-03 94 H -8.3866 -8.1045 -6.9835 -1.342E-02 -2.818E-03 -1.238E-02 95 H -9.4784 -9.0715 -9.7056 -8.468E-04 3.838E-03 9.935E-03 96 H -5.6468 -6.9509 1.5358 -1.091E-03 -5.691E-03 -1.771E-03 97 H -5.5273 -7.3819 -1.5175 -2.219E-04 1.436E-02 1.721E-02 98 H 3.5265 -4.1174 8.9292 1.496E-02 -1.244E-02 5.808E-03 99 H 5.2371 -1.6278 7.6671 5.720E-03 1.946E-03 8.897E-03 100 H 2.3145 -2.4217 6.4117 6.133E-03 -1.138E-03 5.525E-03 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 = -568.59217366 A.U. (K) KINETIC ENERGY = 259.64897647 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -378.64353650 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.03252034 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -460.53617599 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.52591638 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.58735403 A.U. GRADIENT CORRECTION ENERGY = -7.31244968 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00004 397.3 -568.59217 -568.40532 -568.40528 0.217E-04 20.44 2 0.00063 389.8 -568.58911 -568.40580 -568.40518 0.862E-04 20.45 3 0.00264 378.7 -568.58579 -568.40773 -568.40509 0.192E-03 20.45 4 0.00655 365.6 -568.58353 -568.41162 -568.40507 0.338E-03 20.45 5 0.01189 352.3 -568.58267 -568.41699 -568.40510 0.520E-03 20.46 6 0.01752 400.0 -568.58275 -568.39465 -568.37713 0.737E-03 20.45 7 0.02238 389.3 -568.58263 -568.39954 -568.37716 0.101E-02 20.45 8 0.02585 381.3 -568.58233 -568.40302 -568.37717 0.132E-02 20.45 9 0.02768 376.0 -568.58165 -568.40485 -568.37717 0.167E-02 20.47 10 0.02803 373.1 -568.58063 -568.40518 -568.37716 0.206E-02 20.45 11 0.02729 372.1 -568.57942 -568.40444 -568.37715 0.248E-02 20.45 12 0.02593 372.4 -568.57819 -568.40308 -568.37714 0.295E-02 20.46 13 0.02431 373.3 -568.57700 -568.40146 -568.37714 0.344E-02 20.45 14 0.02269 374.3 -568.57584 -568.39984 -568.37715 0.398E-02 20.46 15 0.02124 374.9 -568.57468 -568.39839 -568.37715 0.455E-02 20.45 16 0.02001 375.0 -568.57348 -568.39716 -568.37715 0.516E-02 20.46 17 0.01903 374.4 -568.57223 -568.39617 -568.37715 0.580E-02 20.45 18 0.01828 373.2 -568.57094 -568.39542 -568.37714 0.648E-02 20.45 19 0.01773 371.7 -568.56966 -568.39488 -568.37714 0.720E-02 20.45 20 0.01733 369.9 -568.56843 -568.39447 -568.37714 0.794E-02 20.45 21 0.01702 368.1 -568.56727 -568.39416 -568.37714 0.872E-02 20.46 22 0.01676 366.5 -568.56622 -568.39390 -568.37714 0.954E-02 20.45 23 0.01651 365.0 -568.56531 -568.39365 -568.37714 0.104E-01 20.45 24 0.01627 363.9 -568.56454 -568.39340 -568.37714 0.113E-01 20.45 25 0.01603 363.2 -568.56393 -568.39316 -568.37713 0.122E-01 20.45 26 0.01582 362.7 -568.56351 -568.39295 -568.37713 0.131E-01 20.45 27 0.01565 362.6 -568.56327 -568.39278 -568.37713 0.140E-01 20.45 28 0.01553 362.7 -568.56321 -568.39266 -568.37713 0.150E-01 20.46 29 0.01548 363.0 -568.56333 -568.39261 -568.37713 0.161E-01 20.45 30 0.01548 363.6 -568.56360 -568.39261 -568.37714 0.171E-01 20.46 31 0.01552 364.4 -568.56402 -568.39266 -568.37713 0.182E-01 20.45 32 0.01561 365.4 -568.56456 -568.39274 -568.37714 0.193E-01 20.46 33 0.01573 366.5 -568.56521 -568.39287 -568.37714 0.204E-01 20.45 34 0.01588 367.8 -568.56598 -568.39302 -568.37714 0.216E-01 20.46 35 0.01605 369.3 -568.56683 -568.39318 -568.37714 0.228E-01 20.46 36 0.01623 370.9 -568.56778 -568.39336 -568.37714 0.240E-01 20.46 37 0.01641 372.7 -568.56879 -568.39355 -568.37714 0.252E-01 20.46 38 0.01660 374.6 -568.56987 -568.39374 -568.37714 0.265E-01 20.45 39 0.01679 376.5 -568.57098 -568.39393 -568.37714 0.278E-01 20.45 40 0.01697 378.5 -568.57212 -568.39412 -568.37714 0.291E-01 20.45 41 0.01715 380.6 -568.57325 -568.39429 -568.37714 0.304E-01 20.46 42 0.01732 382.6 -568.57436 -568.39447 -568.37715 0.318E-01 20.45 43 0.01747 384.5 -568.57543 -568.39462 -568.37715 0.332E-01 20.46 44 0.01761 386.3 -568.57642 -568.39475 -568.37715 0.346E-01 20.45 45 0.01773 388.0 -568.57734 -568.39488 -568.37715 0.361E-01 20.44 46 0.01784 389.5 -568.57816 -568.39499 -568.37715 0.376E-01 20.46 47 0.01794 390.8 -568.57887 -568.39508 -568.37715 0.391E-01 20.46 48 0.01802 391.9 -568.57947 -568.39517 -568.37715 0.407E-01 20.46 49 0.01811 392.7 -568.57994 -568.39526 -568.37715 0.423E-01 20.45 50 0.01818 393.3 -568.58028 -568.39533 -568.37715 0.439E-01 20.46 51 0.01825 393.6 -568.58049 -568.39540 -568.37715 0.455E-01 20.46 52 0.01830 393.6 -568.58055 -568.39545 -568.37715 0.472E-01 20.46 53 0.01834 393.3 -568.58046 -568.39550 -568.37715 0.489E-01 20.46 54 0.01837 392.8 -568.58022 -568.39552 -568.37715 0.506E-01 20.46 55 0.01837 391.9 -568.57982 -568.39552 -568.37715 0.524E-01 20.46 56 0.01835 390.8 -568.57926 -568.39550 -568.37715 0.542E-01 20.45 57 0.01831 389.4 -568.57856 -568.39547 -568.37715 0.560E-01 20.45 58 0.01826 387.7 -568.57771 -568.39541 -568.37715 0.578E-01 20.45 59 0.01820 385.7 -568.57674 -568.39535 -568.37715 0.597E-01 20.45 60 0.01812 383.6 -568.57565 -568.39527 -568.37715 0.616E-01 20.46 61 0.01801 381.2 -568.57444 -568.39516 -568.37715 0.635E-01 20.45 62 0.01789 378.7 -568.57313 -568.39504 -568.37715 0.654E-01 20.46 63 0.01776 376.1 -568.57174 -568.39490 -568.37714 0.674E-01 20.45 64 0.01762 373.3 -568.57030 -568.39476 -568.37714 0.694E-01 20.45 65 0.01748 370.4 -568.56882 -568.39463 -568.37714 0.714E-01 20.46 66 0.01735 367.6 -568.56733 -568.39449 -568.37714 0.734E-01 20.46 67 0.01722 364.6 -568.56583 -568.39436 -568.37714 0.754E-01 20.46 68 0.01709 361.8 -568.56435 -568.39423 -568.37714 0.775E-01 20.45 69 0.01696 358.9 -568.56289 -568.39410 -568.37714 0.796E-01 20.45 70 0.01683 356.2 -568.56147 -568.39397 -568.37714 0.817E-01 20.45 71 0.01671 353.6 -568.56012 -568.39384 -568.37714 0.838E-01 20.46 72 0.01660 351.2 -568.55886 -568.39373 -568.37714 0.859E-01 20.46 73 0.01651 400.0 -568.55770 -568.36960 -568.35309 0.880E-01 20.45 74 0.01650 397.6 -568.55657 -568.36960 -568.35309 0.903E-01 20.45 75 0.01664 395.1 -568.55554 -568.36974 -568.35309 0.926E-01 20.45 76 0.01690 392.6 -568.55463 -568.36999 -568.35309 0.949E-01 20.45 77 0.01723 390.3 -568.55385 -568.37032 -568.35309 0.972E-01 20.46 78 0.01757 388.2 -568.55321 -568.37066 -568.35309 0.995E-01 20.45 79 0.01788 386.5 -568.55271 -568.37097 -568.35309 0.102E+00 20.45 80 0.01812 385.2 -568.55235 -568.37121 -568.35309 0.104E+00 20.45 81 0.01828 384.4 -568.55213 -568.37137 -568.35309 0.107E+00 20.46 82 0.01837 384.1 -568.55207 -568.37146 -568.35309 0.109E+00 20.46 83 0.01839 384.2 -568.55216 -568.37148 -568.35309 0.111E+00 20.45 84 0.01836 384.8 -568.55240 -568.37145 -568.35309 0.114E+00 20.45 85 0.01829 385.8 -568.55278 -568.37138 -568.35309 0.116E+00 20.45 86 0.01821 387.0 -568.55328 -568.37130 -568.35309 0.118E+00 20.45 87 0.01814 388.5 -568.55390 -568.37123 -568.35309 0.121E+00 20.45 88 0.01809 390.1 -568.55463 -568.37118 -568.35309 0.123E+00 20.46 89 0.01809 391.9 -568.55547 -568.37118 -568.35309 0.126E+00 20.45 90 0.01812 393.8 -568.55640 -568.37121 -568.35309 0.128E+00 20.45 91 0.01818 395.8 -568.55741 -568.37127 -568.35309 0.130E+00 20.46 92 0.01826 397.9 -568.55846 -568.37136 -568.35310 0.133E+00 20.46 93 0.01836 400.0 -568.55954 -568.37145 -568.35310 0.135E+00 20.45 94 0.01846 402.1 -568.56064 -568.37156 -568.35310 0.138E+00 20.45 95 0.01859 404.2 -568.56175 -568.37168 -568.35310 0.140E+00 20.46 96 0.01872 406.2 -568.56285 -568.37182 -568.35310 0.143E+00 20.46 97 0.01885 408.2 -568.56392 -568.37195 -568.35310 0.145E+00 20.45 98 0.01897 410.2 -568.56495 -568.37207 -568.35310 0.148E+00 20.45 99 0.01907 412.0 -568.56590 -568.37218 -568.35310 0.150E+00 20.45 100 0.01917 413.6 -568.56677 -568.37227 -568.35310 0.153E+00 20.46 101 0.01924 415.1 -568.56755 -568.37235 -568.35310 0.155E+00 20.45 102 0.01931 416.4 -568.56823 -568.37241 -568.35310 0.158E+00 20.46 103 0.01936 417.5 -568.56879 -568.37247 -568.35310 0.161E+00 20.45 104 0.01940 418.3 -568.56923 -568.37251 -568.35311 0.163E+00 20.46 105 0.01943 418.9 -568.56954 -568.37254 -568.35311 0.166E+00 20.45 106 0.01944 419.3 -568.56970 -568.37254 -568.35311 0.168E+00 20.46 107 0.01943 419.3 -568.56971 -568.37253 -568.35311 0.171E+00 20.46 108 0.01940 419.1 -568.56958 -568.37251 -568.35311 0.174E+00 20.44 109 0.01937 418.6 -568.56931 -568.37247 -568.35311 0.176E+00 20.46 110 0.01932 417.8 -568.56890 -568.37243 -568.35311 0.179E+00 20.46 111 0.01926 416.8 -568.56835 -568.37237 -568.35311 0.182E+00 20.45 112 0.01918 415.5 -568.56766 -568.37229 -568.35310 0.184E+00 20.46 113 0.01909 413.9 -568.56683 -568.37220 -568.35310 0.187E+00 20.45 114 0.01899 412.1 -568.56588 -568.37209 -568.35310 0.190E+00 20.46 115 0.01888 410.1 -568.56481 -568.37198 -568.35310 0.193E+00 20.46 116 0.01875 407.8 -568.56364 -568.37185 -568.35310 0.195E+00 20.45 117 0.01862 405.4 -568.56237 -568.37172 -568.35310 0.198E+00 20.47 118 0.01848 402.9 -568.56102 -568.37158 -568.35310 0.201E+00 20.45 119 0.01834 400.2 -568.55961 -568.37144 -568.35310 0.204E+00 20.45 120 0.01819 397.3 -568.55814 -568.37129 -568.35310 0.206E+00 20.46 121 0.01804 394.4 -568.55662 -568.37114 -568.35310 0.209E+00 20.46 122 0.01787 391.5 -568.55505 -568.37097 -568.35310 0.212E+00 20.46 123 0.01771 388.4 -568.55346 -568.37080 -568.35310 0.215E+00 20.45 124 0.01755 385.4 -568.55187 -568.37064 -568.35309 0.218E+00 20.46 125 0.01740 382.4 -568.55030 -568.37050 -568.35309 0.220E+00 20.45 126 0.01729 379.4 -568.54878 -568.37038 -568.35309 0.223E+00 20.45 127 0.01720 376.4 -568.54730 -568.37029 -568.35309 0.226E+00 20.46 128 0.01711 373.6 -568.54587 -568.37020 -568.35309 0.229E+00 20.46 129 0.01702 370.8 -568.54449 -568.37011 -568.35309 0.232E+00 20.46 130 0.01693 368.2 -568.54317 -568.37002 -568.35309 0.234E+00 20.46 131 0.01684 365.8 -568.54192 -568.36993 -568.35309 0.237E+00 20.46 132 0.01676 363.5 -568.54077 -568.36984 -568.35309 0.240E+00 20.46 133 0.01670 361.4 -568.53972 -568.36979 -568.35309 0.243E+00 20.45 134 0.01666 359.5 -568.53879 -568.36975 -568.35309 0.245E+00 20.45 135 0.01664 357.8 -568.53796 -568.36972 -568.35309 0.248E+00 20.47 136 0.01661 356.3 -568.53723 -568.36970 -568.35309 0.251E+00 20.46 137 0.01658 355.0 -568.53659 -568.36967 -568.35309 0.254E+00 20.45 138 0.01655 353.9 -568.53604 -568.36964 -568.35309 0.257E+00 20.46 139 0.01653 352.9 -568.53558 -568.36962 -568.35309 0.259E+00 20.47 140 0.01652 352.2 -568.53522 -568.36961 -568.35309 0.262E+00 20.45 141 0.01653 351.6 -568.53494 -568.36962 -568.35309 0.265E+00 20.45 142 0.01654 351.1 -568.53474 -568.36963 -568.35309 0.268E+00 20.45 143 0.01656 350.8 -568.53460 -568.36965 -568.35309 0.270E+00 20.46 144 0.01656 350.5 -568.53449 -568.36966 -568.35309 0.273E+00 20.45 145 0.01657 350.4 -568.53443 -568.36966 -568.35309 0.276E+00 20.45 146 0.01658 350.3 -568.53440 -568.36968 -568.35309 0.278E+00 20.45 147 0.01661 350.3 -568.53441 -568.36971 -568.35309 0.281E+00 20.46 148 0.01665 350.2 -568.53445 -568.36975 -568.35309 0.284E+00 20.45 149 0.01669 350.2 -568.53449 -568.36979 -568.35310 0.287E+00 20.46 150 0.01673 350.2 -568.53451 -568.36982 -568.35310 0.289E+00 20.45 151 0.01675 350.2 -568.53451 -568.36985 -568.35310 0.292E+00 20.46 152 0.01677 350.1 -568.53448 -568.36987 -568.35310 0.295E+00 20.45 153 0.01680 400.0 -568.53443 -568.34633 -568.32954 0.297E+00 20.44 154 0.01689 399.5 -568.53431 -568.34643 -568.32954 0.300E+00 20.46 155 0.01712 398.7 -568.53413 -568.34666 -568.32954 0.303E+00 20.45 156 0.01745 397.4 -568.53386 -568.34698 -568.32954 0.306E+00 20.46 157 0.01782 395.9 -568.53351 -568.34735 -568.32954 0.309E+00 20.44 158 0.01818 394.2 -568.53307 -568.34771 -568.32954 0.312E+00 20.46 159 0.01848 392.4 -568.53254 -568.34802 -568.32954 0.315E+00 20.45 160 0.01870 390.6 -568.53193 -568.34824 -568.32953 0.317E+00 20.45 161 0.01883 388.9 -568.53124 -568.34836 -568.32953 0.320E+00 20.46 162 0.01886 387.2 -568.53049 -568.34840 -568.32953 0.323E+00 20.45 163 0.01881 385.6 -568.52967 -568.34834 -568.32953 0.326E+00 20.45 164 0.01868 384.0 -568.52878 -568.34822 -568.32953 0.329E+00 20.46 165 0.01851 382.3 -568.52783 -568.34804 -568.32953 0.332E+00 20.45 166 0.01831 380.6 -568.52682 -568.34784 -568.32953 0.334E+00 20.46 167 0.01810 378.8 -568.52576 -568.34763 -568.32953 0.337E+00 20.45 168 0.01790 376.9 -568.52467 -568.34743 -568.32953 0.340E+00 20.46 169 0.01773 374.9 -568.52357 -568.34726 -568.32953 0.343E+00 20.45 170 0.01760 372.9 -568.52246 -568.34713 -568.32953 0.346E+00 20.45 171 0.01749 370.7 -568.52135 -568.34702 -568.32953 0.349E+00 20.45 172 0.01739 368.6 -568.52023 -568.34692 -568.32953 0.351E+00 20.45 173 0.01731 366.4 -568.51912 -568.34684 -568.32953 0.354E+00 20.44 174 0.01723 364.2 -568.51803 -568.34676 -568.32953 0.357E+00 20.45 175 0.01716 362.1 -568.51695 -568.34669 -568.32953 0.360E+00 20.46 176 0.01709 360.0 -568.51591 -568.34662 -568.32953 0.362E+00 20.46 177 0.01703 358.0 -568.51490 -568.34656 -568.32953 0.365E+00 20.46 178 0.01698 356.1 -568.51395 -568.34651 -568.32952 0.368E+00 20.45 179 0.01694 354.2 -568.51304 -568.34647 -568.32952 0.371E+00 20.45 180 0.01691 352.5 -568.51220 -568.34643 -568.32953 0.373E+00 20.46 181 0.01688 350.9 -568.51140 -568.34640 -568.32952 0.376E+00 20.45 182 0.01685 400.0 -568.51067 -568.32257 -568.30572 0.379E+00 20.45 183 0.01689 398.3 -568.50994 -568.32262 -568.30572 0.381E+00 20.46 184 0.01708 396.5 -568.50925 -568.32281 -568.30572 0.384E+00 20.45 185 0.01739 394.5 -568.50863 -568.32311 -568.30572 0.387E+00 20.45 186 0.01776 392.6 -568.50808 -568.32348 -568.30572 0.390E+00 20.45 187 0.01815 390.7 -568.50760 -568.32387 -568.30572 0.392E+00 20.46 188 0.01849 389.1 -568.50720 -568.32421 -568.30572 0.395E+00 20.46 189 0.01874 387.9 -568.50688 -568.32446 -568.30572 0.398E+00 20.45 190 0.01890 387.1 -568.50664 -568.32462 -568.30572 0.401E+00 20.46 191 0.01895 386.6 -568.50649 -568.32467 -568.30572 0.403E+00 20.45 192 0.01891 386.6 -568.50643 -568.32463 -568.30572 0.406E+00 20.45 193 0.01882 386.9 -568.50648 -568.32454 -568.30572 0.408E+00 20.46 194 0.01869 387.5 -568.50663 -568.32441 -568.30572 0.411E+00 20.45 195 0.01856 388.4 -568.50690 -568.32428 -568.30572 0.413E+00 20.45 196 0.01844 389.4 -568.50727 -568.32416 -568.30572 0.416E+00 20.45 197 0.01836 390.6 -568.50774 -568.32408 -568.30572 0.418E+00 20.45 198 0.01832 391.9 -568.50831 -568.32404 -568.30572 0.421E+00 20.46 199 0.01832 393.3 -568.50897 -568.32404 -568.30572 0.423E+00 20.44 200 0.01835 394.8 -568.50971 -568.32407 -568.30572 0.426E+00 20.46 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.176706E-01 0.292344E-02 IONIC TEMPERATURE 381.77 18.49 DENSITY FUNCTIONAL ENERGY -568.551728 0.232503E-01 CLASSICAL ENERGY -568.372206 0.230642E-01 CONSERVED ENERGY -568.354536 0.235187E-01 NOSE ENERGY ELECTRONS 0.000000 0.000000 NOSE ENERGY IONS 0.000000 0.000000 CONSTRAINTS ENERGY 0.000000 0.000000 ION DISPLACEMENT 0.173432 0.134649 CPU TIME 20.4541 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.169026 -7.836681 4.233809 2 O -1.341893 -8.988665 8.194702 3 O 4.814700 -3.019965 -0.123433 4 O 6.340395 -8.516441 4.973541 5 O -8.872820 8.915101 -3.991292 6 O -4.518948 0.475582 7.386469 7 O -1.036226 -8.727789 -4.219450 8 O 4.360522 -6.699650 -8.062414 9 O -6.775130 -8.096517 4.713364 10 O -7.120400 0.751834 -4.551058 11 O 5.005723 4.564968 4.799353 12 O 7.620978 4.736092 -5.762555 13 O -2.501066 -1.661103 -0.470529 14 O 6.505050 -8.137327 -0.506409 15 O 1.130539 -1.147316 -3.603010 16 O 8.504970 6.988460 8.124118 17 O 2.917761 7.108753 -2.362183 18 O 1.267748 2.607719 8.154231 19 O -5.170742 5.934624 -9.159495 20 O -7.775570 6.370555 2.058002 21 O 0.703016 5.819334 2.363902 22 O 7.762251 0.305921 8.084833 23 O -1.235973 -4.775170 -7.372467 24 O -8.803309 -2.039778 -0.322256 25 O -2.994683 3.390597 0.928493 26 O -6.193471 -3.174634 -8.390272 27 O 1.434838 -2.637571 3.207463 28 O -3.424758 5.348434 -4.012323 29 O 2.169490 3.239847 -5.944435 30 O 9.312038 1.463078 3.444488 31 O -9.192388 -7.562791 -8.568859 32 O -5.627097 -6.162488 0.116175 33 O 3.680638 -2.364928 7.938141 34 H 0.407037 -8.549265 5.811953 35 H 0.733159 -5.957438 4.222432 36 H -0.787308 -7.987566 9.688374 37 H -2.269157 -10.494059 8.819335 38 H 5.191733 -4.701363 -0.828769 39 H 6.294197 -1.879754 0.127682 40 H 4.579633 -8.010693 4.681762 41 H 5.936971 -9.873158 6.221676 42 H -10.208417 7.771158 -4.682858 43 H -9.654272 10.074938 -2.714567 44 H -5.018276 -0.159466 5.677442 45 H -5.140012 -0.832399 8.583063 46 H 0.559585 -9.162026 -3.328603 47 H -2.319189 -10.110216 -4.139574 48 H 6.153957 -7.020865 -8.551668 49 H 3.581759 -8.390240 -7.663306 50 H -8.450764 -7.545733 5.389332 51 H -5.388388 -7.982204 5.983443 52 H -6.378198 -0.533933 -5.733006 53 H -6.427329 2.455040 -4.883693 54 H 5.604144 3.220596 3.649002 55 H 6.425584 5.054060 5.987765 56 H 8.736825 3.211070 -5.560471 57 H 5.819899 4.248502 -5.901237 58 H -3.859782 -2.851180 -0.096878 59 H -2.861589 0.084699 -0.172102 60 H 7.209124 -8.770402 1.015750 61 H 5.125826 -9.253841 -1.019827 62 H 2.663530 -1.610425 -2.647277 63 H -0.340520 -1.547614 -2.690365 64 H 9.851007 6.002772 7.236107 65 H 8.318596 6.393047 9.958691 66 H 2.162680 6.747815 -0.611373 67 H 2.919338 5.614699 -3.490529 68 H 2.476562 3.354557 6.955294 69 H 0.020772 1.715351 7.048484 70 H -4.801098 4.339255 -9.997663 71 H -5.243490 5.703585 -7.276110 72 H -8.560669 7.844267 2.894387 73 H -8.175109 6.556971 0.198074 74 H 2.255872 5.376912 3.314361 75 H -0.079994 7.391785 3.014434 76 H 8.763800 0.381902 6.499218 77 H 8.754842 -0.669589 9.396871 78 H -0.973835 -6.042100 -5.939757 79 H -0.508898 -3.080189 -7.058744 80 H -7.908380 -0.991841 -1.530985 81 H -8.217404 -3.695337 -0.509928 82 H -3.919616 3.238772 2.508634 83 H -1.184095 3.957739 1.240790 84 H -7.480239 -4.573038 -8.635453 85 H -4.613124 -3.776289 -7.709473 86 H 2.880121 -3.247225 2.039736 87 H 0.082545 -1.885771 2.225173 88 H -1.560460 5.234162 -4.436497 89 H -3.751659 5.159683 -2.131616 90 H 1.557785 1.520527 -5.240389 91 H 1.966785 3.134396 -7.790248 92 H 9.950507 3.150261 2.819132 93 H 10.011635 0.154690 2.269472 94 H -9.128060 -8.180911 -6.917039 95 H -9.167422 -8.855276 -9.935057 96 H -6.044484 -7.168442 1.725764 97 H -4.621384 -7.200233 -1.119469 98 H 4.031095 -4.179178 8.604663 99 H 5.360901 -1.006893 7.997920 100 H 2.972387 -2.318486 6.204668 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.05708E-03 NORM = 1.62706E-04 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 = -568.50970942 A.U. (K) KINETIC ENERGY = 259.92356667 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -378.07159275 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.56417016 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -461.28842895 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.59279523 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.66604962 A.U. GRADIENT CORRECTION ENERGY = -7.32429508 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS EIGRB 11245200 CM 1847744 C2 1847744 C0 1847744 SC0 1847736 EIGR 1399800 SCR 1247557 YLMB 506034 YF 453962 PSI 453962 ---------------------------------------------------------------- [PEAK NUMBER 99] PEAK MEMORY 25223897 = 201.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 201 763.70 763.67 NLFORCE 201 602.04 601.90 RNLSM2 201 434.27 434.30 S_INVFFT 26532 412.23 411.51 FFT-G/S 79596 310.97 311.65 RNLSM1 402 290.21 290.26 S_FWFFT 13266 210.79 211.20 ROTATE 1207 183.61 183.96 RHOV 201 157.36 157.26 VPSI 201 155.51 155.03 RHOOFR 201 144.65 145.19 OVLAP 604 89.68 93.96 EICALC 201 64.40 64.39 FWFFT 1206 34.24 34.08 RNLFL 201 32.03 31.99 HNLMAT 201 29.46 29.39 PHFAC 201 28.73 28.70 INVFFT 1005 27.33 27.53 VOFRHOA 201 25.11 25.04 GCENER 201 20.12 20.08 POSUPA 200 18.36 18.32 NOFORCE 201 17.58 17.64 VELUPA 400 8.00 8.04 ---------------------------------------------------------------- TOTAL TIME 4060.37 4065.10 **************************************************************** CPU TIME : 1 HOURS 8 MINUTES 39.15 SECONDS ELAPSED TIME : 1 HOURS 8 MINUTES 48.79 SECONDS PROGRAM CPMD ENDED AT: Mon Apr 26 16:05:01 2004