PROGRAM CPMD STARTED AT: Wed Jan 5 18:34:48 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: 3-proton-md.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: 19656 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * md at T=300K with thermostats * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 5000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 10 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 10 STEPS ELECTRON DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) TARGET KINETIK ENERGY(A.U.): 8.000000E-03 CHARACTERISTIC FREQUENCY(CM**-1): 10000.00 ION DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) TARGET TEMPERATURE(KELVIN): 4.000000E+02 CHARACTERISTIC FREQUENCY(CM**-1): 3000.00 NOSE PARAMETERS NUMBER OF THERMOSTATS (IONS) : 3 NUMBER OF THERMOSTATS (ELECTRONS) : 3 NUMBER OF THERMOSTATS (CELL) : 3 SCALING FOR ELEC. DOF : 6.00 NUMBER OF YOSHIDA-SUZUKI STEPS : 7 NUMBER OF INTEGRATION CYCLES (NIT): 1 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 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 1744/ 50464 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 16.0000 1.2000 NO VANDERBILT * * H 2.0160 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 8248/ 73304 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 19620/ 87404 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 30152/ 78840 kBYTES *** *** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 31400/ 80072 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: 8.20 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 31868/ 142972 kBYTES *** NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 1847472 NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 792 RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 61024/ 303228 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.180858 -7.860258 4.213684 2 O -1.366421 -8.966334 8.213185 3 O 4.850870 -3.029454 -0.141649 4 O 6.343629 -8.492166 4.953093 5 O -8.872599 8.926974 -3.971287 6 O -4.499701 0.503350 7.389749 7 O -1.053559 -8.714433 -4.222062 8 O 4.321237 -6.713405 -8.065909 9 O -6.740395 -8.105178 4.709901 10 O -7.118103 0.781099 -4.554371 11 O 4.999089 4.551283 4.794283 12 O 7.605987 4.717295 -5.773323 13 O -2.554945 -1.653819 -0.429038 14 O 6.459470 -8.156661 -0.487313 15 O 1.162515 -1.164595 -3.582602 16 O 8.514032 6.989046 8.124459 17 O 2.930733 7.154045 -2.403757 18 O 1.272453 2.605814 8.155558 19 O -5.143009 5.925700 -9.168652 20 O -7.744178 6.332306 2.068778 21 O 0.714688 5.836576 2.370934 22 O 7.766720 0.295646 8.068804 23 O -1.201068 -4.741388 -7.387517 24 O -8.768450 -2.052965 -0.350931 25 O -3.028285 3.417963 0.950530 26 O -6.168801 -3.182950 -8.404610 27 O 1.381157 -2.641427 3.213070 28 O -3.452170 5.346104 -4.055057 29 O 2.140951 3.212672 -5.946349 30 O 9.271930 1.438424 3.487345 31 O -9.149325 -7.567174 -8.575406 32 O -5.609532 -6.157929 0.073396 33 O 3.659759 -2.355304 7.916800 34 H 0.420130 -8.468841 5.837788 35 H 0.545482 -6.153584 3.948709 36 H -0.882655 -7.765610 9.529676 37 H -2.463757 -10.334417 8.867821 38 H 5.263950 -4.775676 -0.719276 39 H 6.364705 -1.993976 0.050370 40 H 4.414466 -8.179521 4.629633 41 H 6.175234 -9.896855 6.117261 42 H -10.274642 7.909586 -4.630918 43 H -9.633536 9.974685 -2.635264 44 H -5.196107 -0.003139 5.790832 45 H -5.299695 -0.762149 8.563610 46 H 0.390186 -9.404069 -3.240197 47 H -2.213296 -10.164891 -4.253171 48 H 6.168625 -7.056987 -8.150458 49 H 3.337468 -8.128553 -7.521366 50 H -8.305582 -7.419661 5.367601 51 H -5.418153 -7.929093 5.971880 52 H -6.428459 -0.235655 -5.948244 53 H -6.486079 2.492060 -4.821340 54 H 5.860475 3.141793 3.915615 55 H 6.212986 5.024073 6.092450 56 H 8.748080 3.343109 -5.362806 57 H 5.851083 4.056290 -6.023504 58 H -3.879546 -2.964233 -0.078045 59 H -2.800803 0.255257 0.002914 60 H 7.102693 -8.576806 1.316949 61 H 5.023511 -9.274796 -1.028744 62 H 2.701428 -1.742192 -2.683164 63 H -0.483797 -1.652125 -2.561314 64 H 9.956041 6.058432 7.494186 65 H 8.329538 6.413097 9.860515 66 H 2.408670 6.463600 -0.767997 67 H 2.650762 5.685477 -3.569570 68 H 2.390870 3.392938 6.847449 69 H -0.242259 2.075487 7.239373 70 H -4.694320 4.224583 -9.889581 71 H -5.100757 5.763268 -7.350158 72 H -8.477007 7.781474 2.947758 73 H -8.563742 6.555330 0.429100 74 H 2.171893 5.393743 3.493549 75 H -0.039261 7.335758 3.168546 76 H 8.847219 0.664327 6.513766 77 H 8.804059 -0.526662 9.294326 78 H -0.999805 -5.853621 -5.900272 79 H -0.632938 -3.033036 -6.995021 80 H -7.770221 -0.978477 -1.589431 81 H -8.051280 -3.924067 -0.391243 82 H -4.073925 3.641982 2.478368 83 H -1.280876 3.918112 1.397894 84 H -7.511165 -4.473664 -8.387514 85 H -4.422481 -3.860767 -7.789811 86 H 2.921113 -2.875741 2.142348 87 H 0.035196 -1.876311 2.085996 88 H -1.649216 5.021985 -4.140651 89 H -3.619677 5.128262 -2.234393 90 H 1.478324 1.631154 -5.150874 91 H 2.235100 3.000688 -7.839235 92 H 10.128824 2.984053 2.891592 93 H 9.939439 0.254556 2.157643 94 H -8.983114 -8.407724 -6.733190 95 H -9.165084 -8.925293 -9.832573 96 H -6.008279 -7.154150 1.584587 97 H -5.002571 -7.280582 -1.238246 98 H 3.980348 -4.033846 8.564106 99 H 5.310669 -1.339780 7.978774 100 H 2.821147 -2.239442 6.043959 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 297 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.180858 -7.860258 4.213684 2 O -1.366421 -8.966334 8.213185 3 O 4.850870 -3.029454 -0.141649 4 O 6.343629 -8.492166 4.953093 5 O -8.872599 8.926974 -3.971287 6 O -4.499701 0.503350 7.389749 7 O -1.053559 -8.714433 -4.222062 8 O 4.321237 -6.713405 -8.065909 9 O -6.740395 -8.105178 4.709901 10 O -7.118103 0.781099 -4.554371 11 O 4.999089 4.551283 4.794283 12 O 7.605987 4.717295 -5.773323 13 O -2.554945 -1.653819 -0.429038 14 O 6.459470 -8.156661 -0.487313 15 O 1.162515 -1.164595 -3.582602 16 O 8.514032 6.989046 8.124459 17 O 2.930733 7.154045 -2.403757 18 O 1.272453 2.605814 8.155558 19 O -5.143009 5.925700 -9.168652 20 O -7.744178 6.332306 2.068778 21 O 0.714688 5.836576 2.370934 22 O 7.766720 0.295646 8.068804 23 O -1.201068 -4.741388 -7.387517 24 O -8.768450 -2.052965 -0.350931 25 O -3.028285 3.417963 0.950530 26 O -6.168801 -3.182950 -8.404610 27 O 1.381157 -2.641427 3.213070 28 O -3.452170 5.346104 -4.055057 29 O 2.140951 3.212672 -5.946349 30 O 9.271930 1.438424 3.487345 31 O -9.149325 -7.567174 -8.575406 32 O -5.609532 -6.157929 0.073396 33 O 3.659759 -2.355304 7.916800 34 H 0.420130 -8.468841 5.837788 35 H 0.545482 -6.153584 3.948709 36 H -0.882655 -7.765610 9.529676 37 H -2.463757 -10.334417 8.867821 38 H 5.263950 -4.775676 -0.719276 39 H 6.364705 -1.993976 0.050370 40 H 4.414466 -8.179521 4.629633 41 H 6.175234 -9.896855 6.117261 42 H -10.274642 7.909586 -4.630918 43 H -9.633536 9.974685 -2.635264 44 H -5.196107 -0.003139 5.790832 45 H -5.299695 -0.762149 8.563610 46 H 0.390186 -9.404069 -3.240197 47 H -2.213296 -10.164891 -4.253171 48 H 6.168625 -7.056987 -8.150458 49 H 3.337468 -8.128553 -7.521366 50 H -8.305582 -7.419661 5.367601 51 H -5.418153 -7.929093 5.971880 52 H -6.428459 -0.235655 -5.948244 53 H -6.486079 2.492060 -4.821340 54 H 5.860475 3.141793 3.915615 55 H 6.212986 5.024073 6.092450 56 H 8.748080 3.343109 -5.362806 57 H 5.851083 4.056290 -6.023504 58 H -3.879546 -2.964233 -0.078045 59 H -2.800803 0.255257 0.002914 60 H 7.102693 -8.576806 1.316949 61 H 5.023511 -9.274796 -1.028744 62 H 2.701428 -1.742192 -2.683164 63 H -0.483797 -1.652125 -2.561314 64 H 9.956041 6.058432 7.494186 65 H 8.329538 6.413097 9.860515 66 H 2.408670 6.463600 -0.767997 67 H 2.650762 5.685477 -3.569570 68 H 2.390870 3.392938 6.847449 69 H -0.242259 2.075487 7.239373 70 H -4.694320 4.224583 -9.889581 71 H -5.100757 5.763268 -7.350158 72 H -8.477007 7.781474 2.947758 73 H -8.563742 6.555330 0.429100 74 H 2.171893 5.393743 3.493549 75 H -0.039261 7.335758 3.168546 76 H 8.847219 0.664327 6.513766 77 H 8.804059 -0.526662 9.294326 78 H -0.999805 -5.853621 -5.900272 79 H -0.632938 -3.033036 -6.995021 80 H -7.770221 -0.978477 -1.589431 81 H -8.051280 -3.924067 -0.391243 82 H -4.073925 3.641982 2.478368 83 H -1.280876 3.918112 1.397894 84 H -7.511165 -4.473664 -8.387514 85 H -4.422481 -3.860767 -7.789811 86 H 2.921113 -2.875741 2.142348 87 H 0.035196 -1.876311 2.085996 88 H -1.649216 5.021985 -4.140651 89 H -3.619677 5.128262 -2.234393 90 H 1.478324 1.631154 -5.150874 91 H 2.235100 3.000688 -7.839235 92 H 10.128824 2.984053 2.891592 93 H 9.939439 0.254556 2.157643 94 H -8.983114 -8.407724 -6.733190 95 H -9.165084 -8.925293 -9.832573 96 H -6.008279 -7.154150 1.584587 97 H -5.002571 -7.280582 -1.238246 98 H 3.980348 -4.033846 8.564106 99 H 5.310669 -1.339780 7.978774 100 H 2.821147 -2.239442 6.043959 **************************************************************** CPU TIME FOR INITIALIZATION: 26.07 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 O 1.1795 -7.8599 4.2141 8.959E-03 -1.661E-02 -7.352E-04 2 O -1.3656 -8.9665 8.2132 -4.946E-03 -1.002E-02 -7.802E-03 3 O 4.8510 -3.0301 -0.1414 -1.534E-02 -8.100E-04 -5.439E-03 4 O 6.3449 -8.4919 4.9520 -3.165E-02 1.103E-02 -1.390E-02 5 O -8.8724 8.9258 -3.9716 9.305E-03 7.784E-03 -5.938E-03 6 O -4.4997 0.5024 7.3898 3.069E-03 8.334E-03 1.309E-02 7 O -1.0541 -8.7153 -4.2237 3.921E-03 5.127E-03 7.114E-03 8 O 4.3213 -6.7150 -8.0649 1.186E-02 3.025E-02 -1.257E-02 9 O -6.7407 -8.1044 4.7109 5.562E-04 -2.961E-03 -1.246E-02 10 O -7.1174 0.7806 -4.5538 -8.554E-03 4.424E-03 -5.116E-04 11 O 4.9993 4.5521 4.7942 -6.134E-03 -1.278E-02 -9.817E-03 12 O 7.6053 4.7170 -5.7730 -1.373E-02 1.396E-02 -1.030E-02 13 O -2.5552 -1.6544 -0.4287 7.558E-03 1.458E-02 6.186E-03 14 O 6.4601 -8.1560 -0.4864 1.138E-02 3.971E-04 1.750E-02 15 O 1.1611 -1.1650 -3.5828 -2.239E-02 -1.775E-03 -6.358E-04 16 O 8.5137 6.9884 8.1246 -1.222E-02 -5.087E-03 -1.466E-02 17 O 2.9317 7.1532 -2.4031 -3.708E-03 -5.483E-03 -2.792E-03 18 O 1.2712 2.6067 8.1558 7.708E-03 7.954E-03 -2.138E-02 19 O -5.1443 5.9254 -9.1686 3.843E-03 -1.023E-02 -2.673E-02 20 O -7.7442 6.3329 2.0699 -8.795E-03 -4.292E-03 -9.537E-03 21 O 0.7143 5.8366 2.3700 1.418E-02 -1.301E-03 8.486E-03 22 O 7.7669 0.2968 8.0697 -8.413E-03 8.020E-03 -1.746E-02 23 O -1.2023 -4.7416 -7.3864 -1.686E-02 2.132E-04 -1.093E-02 24 O -8.7692 -2.0522 -0.3504 1.785E-02 -1.535E-02 -4.200E-03 25 O -3.0288 3.4183 0.9504 -2.113E-02 -2.095E-02 -8.643E-03 26 O -6.1693 -3.1842 -8.4041 2.096E-02 1.518E-02 1.225E-02 27 O 1.3830 -2.6401 3.2121 -8.834E-03 7.787E-03 1.750E-02 28 O -3.4516 5.3453 -4.0553 -1.053E-03 4.759E-03 -1.409E-03 29 O 2.1434 3.2135 -5.9473 9.066E-03 1.321E-02 6.249E-03 30 O 9.2724 1.4397 3.4869 1.341E-02 -2.038E-03 -1.594E-02 31 O -9.1498 -7.5671 -8.5739 -1.584E-03 1.001E-02 4.070E-02 32 O -5.6097 -6.1585 0.0739 -5.015E-03 1.431E-02 -4.750E-03 33 O 3.6603 -2.3554 7.9168 -1.461E-02 2.858E-02 -3.740E-02 34 H 0.4198 -8.4702 5.8376 -4.816E-03 3.760E-03 1.260E-04 35 H 0.5465 -6.1494 3.9526 5.711E-04 1.124E-02 -3.809E-03 36 H -0.8801 -7.7691 9.5310 -6.410E-03 4.891E-03 6.156E-03 37 H -2.4606-10.3355 8.8658 1.529E-03 1.500E-03 4.185E-03 38 H 5.2605 -4.7762 -0.7211 1.100E-02 4.155E-03 7.101E-03 39 H 6.3618 -1.9903 0.0527 1.547E-02 -7.955E-03 -6.735E-03 40 H 4.4154 -8.1782 4.6311 2.331E-02 5.853E-03 -3.123E-03 41 H 6.1706 -9.8957 6.1177 1.265E-02 -5.993E-03 6.561E-03 42 H-10.2745 7.9075 -4.6338 -2.763E-03 -1.313E-02 6.419E-03 43 H -9.6317 9.9760 -2.6363 -9.220E-03 2.350E-03 2.440E-03 44 H -5.1945 -0.0056 5.7884 -3.809E-03 -1.486E-03 -1.616E-02 45 H -5.2979 -0.7632 8.5642 5.694E-03 -1.724E-03 -1.509E-03 46 H 0.3927 -9.3998 -3.2415 2.076E-03 1.874E-03 -3.404E-03 47 H -2.2125-10.1618 -4.2529 -7.874E-03 -1.589E-03 -3.851E-03 48 H 6.1685 -7.0563 -8.1547 -1.627E-03 -9.102E-03 1.629E-03 49 H 3.3420 -8.1299 -7.5228 -5.471E-03 -1.670E-02 5.774E-03 50 H -8.3088 -7.4208 5.3682 -8.106E-03 6.568E-03 6.336E-03 51 H -5.4194 -7.9296 5.9706 6.488E-03 2.038E-03 8.810E-03 52 H -6.4270 -0.2400 -5.9454 -1.811E-03 -8.451E-03 -2.424E-03 53 H -6.4876 2.4907 -4.8220 1.262E-02 3.229E-03 3.855E-03 54 H 5.8565 3.1444 3.9125 -3.057E-04 1.408E-03 -8.702E-04 55 H 6.2156 5.0246 6.0908 7.307E-03 9.452E-03 1.194E-02 56 H 8.7495 3.3418 -5.3645 -4.607E-04 -1.349E-02 1.297E-03 57 H 5.8512 4.0604 -6.0223 6.830E-03 -4.807E-03 7.367E-03 58 H -3.8779 -2.9631 -0.0789 3.803E-03 1.480E-02 2.187E-03 59 H -2.7997 0.2542 0.0004 -1.494E-02 -2.864E-02 -1.144E-03 60 H 7.1065 -8.5785 1.3129 -2.805E-02 4.893E-03 -2.518E-02 61 H 5.0243 -9.2731 -1.0293 1.321E-02 -6.767E-04 7.828E-03 62 H 2.7005 -1.7400 -2.6842 -7.628E-03 -2.100E-03 2.983E-03 63 H -0.4855 -1.6510 -2.5635 3.121E-02 6.652E-03 -7.660E-03 64 H 9.9551 6.0571 7.4891 1.398E-02 -3.344E-03 3.499E-04 65 H 8.3289 6.4144 9.8615 -2.694E-03 -1.255E-02 1.710E-02 66 H 2.4056 6.4663 -0.7644 -4.145E-03 2.261E-03 1.142E-02 67 H 2.6547 5.6845 -3.5677 6.585E-03 5.014E-03 -6.737E-03 68 H 2.3892 3.3919 6.8505 -2.006E-03 -6.001E-03 7.405E-03 69 H -0.2374 2.0722 7.2369 -7.073E-03 -4.199E-03 5.037E-03 70 H -4.6969 4.2280 -9.8909 -2.317E-03 9.572E-03 7.614E-03 71 H -5.1040 5.7630 -7.3490 4.729E-03 -2.147E-03 1.497E-02 72 H -8.4786 7.7820 2.9456 7.270E-03 3.704E-03 1.477E-02 73 H -8.5599 6.5565 0.4258 3.215E-03 -6.432E-03 -1.036E-02 74 H 2.1713 5.3927 3.4900 5.980E-04 3.266E-03 -6.370E-03 75 H -0.0407 7.3351 3.1658 2.154E-03 7.800E-03 -5.102E-03 76 H 8.8469 0.6621 6.5134 -1.139E-02 -5.103E-03 7.234E-03 77 H 8.8019 -0.5279 9.2947 1.768E-02 -8.106E-03 1.641E-02 78 H -1.0000 -5.8587 -5.8998 8.910E-04 1.449E-03 6.674E-03 79 H -0.6341 -3.0343 -6.9971 1.261E-02 6.772E-04 8.523E-03 80 H -7.7724 -0.9776 -1.5869 -1.127E-02 -1.644E-02 3.579E-03 81 H -8.0548 -3.9231 -0.3921 -6.025E-03 4.088E-02 -2.578E-04 82 H -4.0732 3.6369 2.4781 4.965E-03 3.891E-03 -7.871E-03 83 H -1.2795 3.9175 1.3930 4.920E-03 1.076E-02 1.077E-02 84 H -7.5134 -4.4750 -8.3909 5.932E-03 -1.382E-02 2.296E-04 85 H -4.4233 -3.8587 -7.7876 -2.366E-02 -3.452E-03 -1.076E-02 86 H 2.9234 -2.8812 2.1411 -2.169E-04 -1.298E-04 -1.263E-02 87 H 0.0363 -1.8755 2.0879 9.623E-03 -9.424E-03 9.087E-03 88 H -1.6470 5.0255 -4.1434 1.443E-02 -9.140E-03 -1.854E-02 89 H -3.6204 5.1293 -2.2350 -1.495E-02 -3.868E-03 1.907E-02 90 H 1.4780 1.6301 -5.1521 8.003E-03 -7.438E-03 -1.007E-03 91 H 2.2342 3.0037 -7.8395 -1.601E-02 -2.476E-03 1.145E-02 92 H 10.1281 2.9858 2.8888 -3.780E-03 1.676E-02 8.121E-03 93 H 9.9425 0.2559 2.1576 -1.210E-02 -1.508E-02 5.680E-03 94 H -8.9860 -8.4049 -6.7325 4.508E-03 1.338E-02 -3.315E-02 95 H -9.1651 -8.9218 -9.8346 -1.226E-03 -7.408E-03 2.268E-03 96 H -6.0102 -7.1557 1.5877 2.105E-03 -4.036E-03 1.222E-02 97 H -5.0000 -7.2771 -1.2340 5.593E-03 -8.233E-03 -8.490E-03 98 H 3.9828 -4.0325 8.5631 -3.884E-03 -3.767E-02 1.268E-02 99 H 5.3115 -1.3351 7.9791 6.560E-03 9.513E-03 -3.227E-03 100 H 2.8237 -2.2385 6.0422 1.906E-03 -8.422E-03 2.266E-02 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 = -568.53022145 A.U. (K) KINETIC ENERGY = 260.20443749 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -377.75990548 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.86917917 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -461.76429527 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.54434655 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.75480474 A.U. GRADIENT CORRECTION ENERGY = -7.31296097 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00733 378.9 -568.53022 -568.34320 -568.33587 0.112E-04 25.63 2 0.00718 378.6 -568.53006 -568.34298 -568.33580 0.447E-04 25.61 3 0.00721 378.1 -568.52990 -568.34301 -568.33580 0.100E-03 25.65 4 0.00732 377.6 -568.52971 -568.34312 -568.33580 0.178E-03 25.64 5 0.00745 376.9 -568.52947 -568.34325 -568.33580 0.279E-03 25.64 6 0.00756 376.2 -568.52917 -568.34336 -568.33580 0.401E-03 25.61 7 0.00765 375.6 -568.52885 -568.34345 -568.33580 0.545E-03 25.63 8 0.00772 374.9 -568.52851 -568.34352 -568.33580 0.711E-03 25.62 9 0.00776 374.3 -568.52815 -568.34355 -568.33580 0.899E-03 25.64 10 0.00776 373.7 -568.52776 -568.34356 -568.33580 0.111E-02 25.60 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED 11 0.00774 373.1 -568.52735 -568.34353 -568.33580 0.134E-02 25.64 12 0.00770 372.5 -568.52691 -568.34350 -568.33580 0.159E-02 25.61 13 0.00766 371.9 -568.52646 -568.34346 -568.33580 0.187E-02 25.63 14 0.00763 371.2 -568.52598 -568.34343 -568.33580 0.216E-02 25.63 15 0.00760 370.5 -568.52547 -568.34339 -568.33580 0.248E-02 25.64 16 0.00757 369.7 -568.52495 -568.34336 -568.33580 0.281E-02 25.64 17 0.00754 368.9 -568.52439 -568.34334 -568.33580 0.317E-02 25.61 18 0.00753 368.0 -568.52383 -568.34332 -568.33580 0.354E-02 25.64 19 0.00752 367.1 -568.52324 -568.34331 -568.33580 0.394E-02 25.60 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:43:40 2005 * * * **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.754811E-02 0.172506E-03 IONIC TEMPERATURE 373.58 3.58 DENSITY FUNCTIONAL ENERGY -568.527388 0.217602E-02 CLASSICAL ENERGY -568.343349 0.168884E-03 CONSERVED ENERGY -568.335801 0.132145E-04 NOSE ENERGY ELECTRONS 0.008626 0.134866E-03 NOSE ENERGY IONS -0.000259 0.638124E-03 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.143027E-02 0.123285E-02 CPU TIME 25.6268 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.157347 -7.854621 4.220576 2 O -1.352827 -8.969662 8.211968 3 O 4.851973 -3.040844 -0.137426 4 O 6.363285 -8.486969 4.933366 5 O -8.869072 8.906114 -3.978163 6 O -4.500391 0.486633 7.390820 7 O -1.062447 -8.729242 -4.251338 8 O 4.324319 -6.738152 -8.049143 9 O -6.747302 -8.091484 4.727472 10 O -7.106485 0.771525 -4.543668 11 O 5.001538 4.564710 4.792138 12 O 7.592315 4.712941 -5.768241 13 O -2.559348 -1.662317 -0.422652 14 O 6.472171 -8.145095 -0.469997 15 O 1.135691 -1.172310 -3.586690 16 O 8.507823 6.977368 8.126292 17 O 2.946969 7.137524 -2.391319 18 O 1.249977 2.621880 8.158855 19 O -5.166808 5.919833 -9.168756 20 O -7.745381 6.342417 2.087742 21 O 0.709161 5.837339 2.354165 22 O 7.769120 0.317411 8.082676 23 O -1.224693 -4.746090 -7.368785 24 O -8.781062 -2.039996 -0.340830 25 O -3.039346 3.421819 0.948021 26 O -6.175471 -3.204749 -8.395388 27 O 1.413679 -2.617770 3.197534 28 O -3.442275 5.332223 -4.059368 29 O 2.185593 3.228317 -5.962560 30 O 9.281756 1.461920 3.478341 31 O -9.158251 -7.564859 -8.544707 32 O -5.614022 -6.167150 0.082527 33 O 3.669219 -2.355119 7.913774 34 H 0.409900 -8.491237 5.835439 35 H 0.565752 -6.075246 4.016350 36 H -0.840732 -7.823853 9.558048 37 H -2.406143 -10.353960 8.835759 38 H 5.210665 -4.781597 -0.746812 39 H 6.322938 -1.934602 0.088179 40 H 4.445510 -8.150531 4.653426 41 H 6.101085 -9.879173 6.128217 42 H -10.271615 7.864616 -4.676556 43 H -9.606035 9.999875 -2.653129 44 H -5.167524 -0.047928 5.740260 45 H -5.264485 -0.782844 8.573633 46 H 0.436187 -9.327211 -3.266368 47 H -2.207307 -10.114724 -4.250992 48 H 6.165936 -7.051302 -8.225058 49 H 3.413294 -8.168767 -7.541008 50 H -8.366400 -7.437236 5.381840 51 H -5.434005 -7.937139 5.957865 52 H -6.404635 -0.318531 -5.897006 53 H -6.503479 2.470807 -4.831991 54 H 5.789848 3.187796 3.858477 55 H 6.263742 5.038409 6.069970 56 H 8.770874 3.311873 -5.392815 57 H 5.854706 4.126120 -5.996655 58 H -3.850278 -2.936597 -0.090995 59 H -2.791891 0.217842 -0.043265 60 H 7.153017 -8.604452 1.230088 61 H 5.046593 -9.245379 -1.033949 62 H 2.679549 -1.703844 -2.698507 63 H -0.494256 -1.628822 -2.605071 64 H 9.945363 6.033275 7.405548 65 H 8.316973 6.427458 9.888354 66 H 2.351066 6.514880 -0.699046 67 H 2.724777 5.670184 -3.539926 68 H 2.362186 3.372030 6.904696 69 H -0.162073 2.011889 7.196624 70 H -4.741513 4.288885 -9.909977 71 H -5.156298 5.757793 -7.321126 72 H -8.500975 7.794513 2.919447 73 H -8.489979 6.570999 0.365989 74 H 2.162320 5.377022 3.426811 75 H -0.063250 7.329763 3.116769 76 H 8.834184 0.620332 6.512444 77 H 8.776903 -0.554730 9.312503 78 H -1.002130 -5.942448 -5.890554 79 H -0.645099 -3.052988 -7.026001 80 H -7.815464 -0.972462 -1.544205 81 H -8.117997 -3.880801 -0.406339 82 H -4.057823 3.552860 2.470984 83 H -1.253729 3.913478 1.317962 84 H -7.546199 -4.505653 -8.448682 85 H -4.452214 -3.826415 -7.756856 86 H 2.960240 -2.973905 2.111994 87 H 0.061528 -1.867109 2.124986 88 H -1.602418 5.078943 -4.202257 89 H -3.642056 5.144673 -2.233419 90 H 1.478623 1.609685 -5.174599 91 H 2.208532 3.052487 -7.838277 92 H 10.113208 3.025990 2.847246 93 H 9.986522 0.270033 2.160837 94 H -9.031478 -8.349995 -6.740848 95 H -9.165373 -8.868164 -9.866758 96 H -6.040837 -7.181985 1.644811 97 H -4.949402 -7.228016 -1.172878 98 H 4.021518 -4.035255 8.553984 99 H 5.327731 -1.250491 7.983197 100 H 2.868395 -2.229126 6.028011 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 5.59224E-04 NORM = 1.08128E-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 0.834 H 67 0.028 (K+E1+L+N+X) TOTAL ENERGY = -568.52324379 A.U. (K) KINETIC ENERGY = 260.29394853 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -377.54465269 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 26.05761205 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -462.09893181 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.62452846 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.79813628 A.U. GRADIENT CORRECTION ENERGY = -7.31596413 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS EIGRB 15737200 SCR 2102657 CM 1847744 C0 1847744 C2 1847744 SC0 1847736 QRL 1807200 EIGR 1399800 XF 778034 PSI 778034 ---------------------------------------------------------------- [PEAK NUMBER 105] PEAK MEMORY 32677759 = 261.4 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 20 108.61 108.61 NLFORCE 20 59.91 59.91 S_INVFFT 2640 54.30 54.24 RNLSM2 20 43.57 49.10 FFT-G/S 7920 43.19 43.11 RNLSM1 40 28.69 32.46 S_FWFFT 1320 27.59 27.49 VPSI 20 25.04 25.22 RHOOFR 20 23.03 23.06 RHOV 20 21.83 21.83 ROTATE 121 18.48 18.53 EICALC 20 8.76 8.73 OVLAP 61 8.56 9.50 QINIT 1 6.80 6.80 RNLFL 20 6.01 6.01 VOFRHOA 20 5.05 5.04 FWFFT 120 4.83 4.86 SPSI 1 4.22 4.22 PHFAC 20 4.06 4.17 INVFFT 100 3.96 3.96 GCENER 20 3.34 3.32 HNLMAT 20 2.86 2.87 POSUPA 19 1.71 1.70 PHASE 220 1.24 1.26 GRADEN 20 1.19 1.18 ---------------------------------------------------------------- TOTAL TIME 516.83 527.19 **************************************************************** CPU TIME : 0 HOURS 8 MINUTES 45.93 SECONDS ELAPSED TIME : 0 HOURS 8 MINUTES 59.41 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:43:48 2005 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:43:48 2005 * * * ****************************************************************