PROGRAM CPMD STARTED AT: Wed Jan 5 14:37:58 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: 5-nh3-md-vdb.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE PROCESS ID IS: 22978 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * molecular dynamics with vanderbilt uspp. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 1001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 3.0000 TIME STEP FOR IONS: 3.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 5 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 5 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 7.000000E+02 TOLERANCE: 5.000000E+01 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 1740/ 50320 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 14.997479 15.000000 15.128374 3 2 H 16.800679 15.000000 14.432374 3 3 H 14.117179 16.553500 14.391874 3 4 H 14.117179 13.446500 14.391874 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | nitrogen C-A + B88gx + LYPgc exchange-corr | | z = 7.00 zv = 5.00 exfact = 1.00000 | | etot = -19.28646 | | index orbital occupation energy | | 1 200 2.00 -1.35 | | 2 210 3.00 -0.52 | | 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 = 499 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.50 1.10 2 | | 2 0 0.00 1.10 2 | | 3 1 -0.70 1.10 2 | | 4 1 0.20 1.10 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 * * N 14.0067 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 21356/ 86284 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 30.00000 CELL DIMENSION: 30.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 27000.00000 LATTICE VECTOR A1(BOHR): 30.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 30.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 30.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0333 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0333 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0333 REAL SPACE MESH: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 28526 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 318742 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 60328/ 131476 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 99276/ 151224 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 104320/ 156208 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 9.49 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 104848/ 165232 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 106864/ 252944 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.998536 15.000000 15.131946 2 H 16.805852 15.000000 14.431283 3 H 14.113721 16.557176 14.389914 4 H 14.113721 13.442824 14.389914 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.998536 15.000000 15.131946 2 H 16.805852 15.000000 14.431283 3 H 14.113721 16.557176 14.389914 4 H 14.113721 13.442824 14.389914 **************************************************************** CPU TIME FOR INITIALIZATION: 8.08 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9983 15.0004 15.1319 6.445E-03 -1.042E-03 -4.085E-03 2 H 16.8105 14.9976 14.4298 -5.755E-03 1.790E-03 2.024E-03 3 H 14.1099 16.5572 14.3913 2.945E-03 -6.210E-04 -9.274E-04 4 H 14.1157 13.4395 14.3913 -8.650E-04 3.352E-03 -5.374E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.300 H 3 0.031 (K+E1+L+N+X) TOTAL ENERGY = -11.70259759 A.U. (K) KINETIC ENERGY = 6.82038967 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.41745716 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.82651990 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.63823763 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.10307475 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.57036723 A.U. GRADIENT CORRECTION ENERGY = -0.20869718 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00000 696.8 -11.70260 -11.69598 -11.69598 0.156E-04 8.13 2 0.00001 687.5 -11.70252 -11.69599 -11.69598 0.621E-04 8.11 3 0.00005 673.2 -11.70242 -11.69602 -11.69597 0.139E-03 8.01 4 0.00012 655.4 -11.70232 -11.69609 -11.69597 0.244E-03 8.11 5 0.00022 700.0 -11.70224 -11.69559 -11.69536 0.377E-03 8.12 6 0.00035 678.8 -11.70216 -11.69571 -11.69536 0.544E-03 8.02 7 0.00047 658.2 -11.70209 -11.69584 -11.69536 0.739E-03 8.01 8 0.00058 700.0 -11.70202 -11.69537 -11.69478 0.959E-03 8.02 9 0.00067 681.7 -11.70193 -11.69545 -11.69478 0.122E-02 8.01 10 0.00072 665.1 -11.70182 -11.69551 -11.69478 0.150E-02 8.02 11 0.00075 650.1 -11.70171 -11.69553 -11.69478 0.181E-02 8.02 12 0.00075 700.0 -11.70158 -11.69493 -11.69418 0.214E-02 8.02 13 0.00073 686.4 -11.70143 -11.69491 -11.69418 0.252E-02 8.02 14 0.00071 673.0 -11.70128 -11.69489 -11.69418 0.293E-02 8.02 15 0.00068 659.6 -11.70112 -11.69486 -11.69418 0.335E-02 8.02 16 0.00065 700.0 -11.70096 -11.69431 -11.69367 0.381E-02 8.02 17 0.00061 685.1 -11.70079 -11.69428 -11.69367 0.430E-02 8.11 18 0.00059 669.4 -11.70061 -11.69425 -11.69367 0.482E-02 8.12 19 0.00056 652.8 -11.70042 -11.69422 -11.69367 0.536E-02 8.01 20 0.00053 700.0 -11.70023 -11.69358 -11.69305 0.593E-02 8.01 21 0.00051 680.9 -11.70003 -11.69356 -11.69305 0.654E-02 8.01 22 0.00049 661.0 -11.69982 -11.69354 -11.69305 0.717E-02 8.01 23 0.00047 700.0 -11.69961 -11.69296 -11.69249 0.782E-02 8.02 24 0.00046 678.3 -11.69939 -11.69295 -11.69249 0.852E-02 8.02 25 0.00045 656.3 -11.69917 -11.69294 -11.69249 0.923E-02 8.01 26 0.00044 700.0 -11.69896 -11.69231 -11.69186 0.996E-02 8.01 27 0.00044 677.3 -11.69873 -11.69230 -11.69186 0.107E-01 8.02 28 0.00043 654.8 -11.69851 -11.69229 -11.69186 0.115E-01 8.01 29 0.00042 700.0 -11.69830 -11.69165 -11.69123 0.123E-01 8.02 30 0.00041 677.5 -11.69808 -11.69164 -11.69123 0.132E-01 8.02 31 0.00041 655.7 -11.69786 -11.69163 -11.69123 0.140E-01 8.05 32 0.00040 700.0 -11.69765 -11.69100 -11.69060 0.149E-01 8.02 33 0.00039 678.5 -11.69744 -11.69100 -11.69060 0.158E-01 8.02 34 0.00039 657.6 -11.69724 -11.69099 -11.69060 0.168E-01 8.03 35 0.00039 700.0 -11.69705 -11.69040 -11.69001 0.177E-01 8.02 36 0.00039 679.7 -11.69686 -11.69040 -11.69001 0.187E-01 8.02 37 0.00039 660.3 -11.69667 -11.69040 -11.69001 0.197E-01 8.01 38 0.00039 700.0 -11.69650 -11.68985 -11.68946 0.207E-01 8.01 39 0.00039 681.5 -11.69632 -11.68985 -11.68946 0.217E-01 8.11 40 0.00039 664.0 -11.69616 -11.68985 -11.68946 0.228E-01 8.07 41 0.00039 700.0 -11.69600 -11.68935 -11.68896 0.238E-01 8.02 42 0.00040 684.0 -11.69585 -11.68936 -11.68896 0.249E-01 8.01 43 0.00040 669.2 -11.69572 -11.68936 -11.68896 0.260E-01 8.01 44 0.00041 655.5 -11.69559 -11.68936 -11.68896 0.271E-01 8.02 45 0.00041 700.0 -11.69548 -11.68883 -11.68842 0.282E-01 8.02 46 0.00042 688.5 -11.69537 -11.68883 -11.68842 0.293E-01 8.02 47 0.00042 678.1 -11.69528 -11.68884 -11.68842 0.304E-01 8.10 48 0.00043 669.1 -11.69520 -11.68884 -11.68842 0.316E-01 8.13 49 0.00043 661.3 -11.69513 -11.68885 -11.68842 0.327E-01 8.13 50 0.00044 654.9 -11.69508 -11.68885 -11.68842 0.338E-01 8.07 51 0.00044 700.0 -11.69503 -11.68838 -11.68794 0.349E-01 8.02 52 0.00045 696.0 -11.69500 -11.68839 -11.68794 0.361E-01 8.01 53 0.00045 693.1 -11.69498 -11.68840 -11.68794 0.372E-01 8.02 54 0.00046 691.4 -11.69497 -11.68840 -11.68794 0.383E-01 8.01 55 0.00047 690.8 -11.69497 -11.68841 -11.68794 0.395E-01 8.01 56 0.00048 691.3 -11.69499 -11.68842 -11.68794 0.406E-01 8.01 57 0.00049 693.0 -11.69501 -11.68843 -11.68794 0.418E-01 8.01 58 0.00050 695.7 -11.69505 -11.68844 -11.68794 0.429E-01 8.02 59 0.00050 699.4 -11.69509 -11.68844 -11.68794 0.440E-01 8.01 60 0.00051 704.0 -11.69514 -11.68845 -11.68794 0.451E-01 8.02 61 0.00051 709.5 -11.69520 -11.68846 -11.68794 0.462E-01 8.07 62 0.00052 715.8 -11.69526 -11.68846 -11.68794 0.474E-01 8.05 63 0.00052 722.7 -11.69533 -11.68846 -11.68794 0.485E-01 8.02 64 0.00053 730.1 -11.69540 -11.68847 -11.68794 0.496E-01 8.01 65 0.00053 738.0 -11.69548 -11.68847 -11.68794 0.507E-01 8.02 66 0.00054 746.2 -11.69557 -11.68848 -11.68794 0.518E-01 8.02 67 0.00054 700.0 -11.69565 -11.68900 -11.68846 0.530E-01 8.01 68 0.00055 708.3 -11.69574 -11.68901 -11.68846 0.540E-01 8.02 69 0.00056 716.8 -11.69583 -11.68902 -11.68846 0.551E-01 8.02 70 0.00056 725.5 -11.69592 -11.68902 -11.68846 0.562E-01 8.02 71 0.00057 734.2 -11.69600 -11.68903 -11.68846 0.573E-01 8.02 72 0.00057 742.7 -11.69609 -11.68904 -11.68846 0.584E-01 8.01 73 0.00058 700.0 -11.69617 -11.68953 -11.68895 0.595E-01 8.02 74 0.00058 707.7 -11.69625 -11.68953 -11.68895 0.605E-01 8.01 75 0.00059 715.2 -11.69633 -11.68953 -11.68895 0.616E-01 8.02 76 0.00059 722.3 -11.69640 -11.68953 -11.68895 0.627E-01 8.03 77 0.00059 728.9 -11.69646 -11.68953 -11.68895 0.638E-01 8.01 78 0.00059 734.9 -11.69652 -11.68953 -11.68895 0.649E-01 8.02 79 0.00059 740.1 -11.69657 -11.68953 -11.68895 0.659E-01 8.01 80 0.00059 744.4 -11.69661 -11.68953 -11.68895 0.670E-01 8.01 81 0.00059 747.9 -11.69664 -11.68953 -11.68895 0.681E-01 8.02 82 0.00059 700.0 -11.69666 -11.69001 -11.68942 0.693E-01 8.01 83 0.00059 701.4 -11.69667 -11.69001 -11.68942 0.703E-01 8.10 84 0.00059 702.1 -11.69668 -11.69001 -11.68942 0.714E-01 8.02 85 0.00058 701.9 -11.69667 -11.69000 -11.68942 0.725E-01 8.02 86 0.00058 700.8 -11.69666 -11.69000 -11.68942 0.736E-01 8.02 87 0.00057 698.8 -11.69663 -11.68999 -11.68942 0.747E-01 8.05 88 0.00057 695.9 -11.69660 -11.68999 -11.68942 0.758E-01 8.06 89 0.00056 692.0 -11.69656 -11.68998 -11.68942 0.770E-01 8.02 90 0.00055 687.1 -11.69650 -11.68998 -11.68942 0.781E-01 8.02 91 0.00055 681.3 -11.69644 -11.68997 -11.68942 0.792E-01 8.10 92 0.00054 674.7 -11.69637 -11.68996 -11.68942 0.804E-01 8.10 93 0.00053 667.3 -11.69630 -11.68996 -11.68942 0.815E-01 8.01 94 0.00053 659.2 -11.69621 -11.68995 -11.68942 0.826E-01 8.02 95 0.00052 650.5 -11.69612 -11.68994 -11.68942 0.838E-01 8.01 96 0.00051 700.0 -11.69603 -11.68938 -11.68887 0.849E-01 8.02 97 0.00051 690.0 -11.69593 -11.68937 -11.68887 0.862E-01 8.02 98 0.00050 679.4 -11.69582 -11.68937 -11.68887 0.874E-01 8.02 99 0.00049 668.6 -11.69571 -11.68936 -11.68887 0.886E-01 8.02 100 0.00049 657.6 -11.69560 -11.68936 -11.68887 0.898E-01 8.01 101 0.00048 700.0 -11.69549 -11.68884 -11.68836 0.910E-01 8.03 102 0.00048 688.9 -11.69539 -11.68884 -11.68836 0.923E-01 8.02 103 0.00048 678.1 -11.69528 -11.68884 -11.68836 0.936E-01 8.02 104 0.00048 667.8 -11.69518 -11.68884 -11.68836 0.949E-01 8.02 105 0.00047 658.3 -11.69509 -11.68883 -11.68836 0.962E-01 8.02 106 0.00047 700.0 -11.69500 -11.68836 -11.68788 0.975E-01 8.11 107 0.00047 692.4 -11.69493 -11.68835 -11.68788 0.988E-01 8.02 108 0.00046 685.9 -11.69486 -11.68835 -11.68788 0.100E+00 8.03 109 0.00046 680.9 -11.69481 -11.68835 -11.68788 0.101E+00 8.03 110 0.00046 677.5 -11.69478 -11.68834 -11.68788 0.103E+00 8.02 111 0.00046 675.8 -11.69476 -11.68834 -11.68788 0.104E+00 8.03 112 0.00046 676.1 -11.69477 -11.68834 -11.68788 0.106E+00 8.02 113 0.00046 678.3 -11.69479 -11.68835 -11.68788 0.107E+00 8.02 114 0.00046 682.6 -11.69483 -11.68835 -11.68788 0.108E+00 8.02 115 0.00047 689.1 -11.69490 -11.68835 -11.68788 0.110E+00 8.02 116 0.00047 697.7 -11.69498 -11.68835 -11.68788 0.111E+00 8.02 117 0.00047 708.3 -11.69508 -11.68835 -11.68788 0.112E+00 8.02 118 0.00047 721.0 -11.69520 -11.68835 -11.68788 0.114E+00 8.02 119 0.00047 735.7 -11.69534 -11.68835 -11.68788 0.115E+00 8.02 120 0.00047 700.0 -11.69550 -11.68885 -11.68838 0.117E+00 8.03 121 0.00047 717.8 -11.69567 -11.68885 -11.68838 0.118E+00 8.11 122 0.00048 737.3 -11.69586 -11.68885 -11.68838 0.119E+00 8.13 123 0.00048 700.0 -11.69607 -11.68942 -11.68894 0.121E+00 8.07 124 0.00049 721.9 -11.69628 -11.68942 -11.68894 0.122E+00 8.06 125 0.00050 745.3 -11.69651 -11.68943 -11.68894 0.123E+00 8.02 126 0.00050 700.0 -11.69675 -11.69010 -11.68960 0.125E+00 8.03 127 0.00051 724.5 -11.69699 -11.69011 -11.68960 0.126E+00 8.02 128 0.00051 749.9 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-11.69995 -11.69299 -11.69250 0.492E+01 9.20 984 0.00050 733.1 -11.69996 -11.69299 -11.69250 0.492E+01 8.82 985 0.00050 733.5 -11.69997 -11.69300 -11.69250 0.492E+01 9.10 986 0.00051 733.4 -11.69997 -11.69300 -11.69250 0.492E+01 9.04 987 0.00051 732.6 -11.69997 -11.69301 -11.69250 0.492E+01 9.03 988 0.00051 731.2 -11.69996 -11.69301 -11.69250 0.492E+01 9.24 989 0.00052 729.1 -11.69994 -11.69302 -11.69250 0.492E+01 8.92 990 0.00052 726.4 -11.69992 -11.69302 -11.69250 0.492E+01 9.22 991 0.00052 723.0 -11.69989 -11.69302 -11.69250 0.492E+01 9.07 992 0.00053 719.0 -11.69986 -11.69303 -11.69250 0.492E+01 9.20 993 0.00053 714.3 -11.69981 -11.69303 -11.69250 0.492E+01 8.83 994 0.00053 708.9 -11.69976 -11.69303 -11.69250 0.491E+01 9.22 995 0.00053 702.7 -11.69971 -11.69303 -11.69250 0.491E+01 8.91 996 0.00053 695.9 -11.69964 -11.69303 -11.69250 0.491E+01 9.02 997 0.00053 688.4 -11.69956 -11.69302 -11.69250 0.491E+01 9.18 998 0.00052 680.2 -11.69948 -11.69302 -11.69250 0.491E+01 8.96 999 0.00052 671.2 -11.69939 -11.69302 -11.69250 0.491E+01 9.24 1000 0.00051 661.6 -11.69930 -11.69301 -11.69250 0.491E+01 9.05 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.486387E-03 0.535189E-04 IONIC TEMPERATURE 696.80 25.89 DENSITY FUNCTIONAL ENERGY -11.698041 0.205553E-02 CLASSICAL ENERGY -11.691421 0.203199E-02 CONSERVED ENERGY -11.690935 0.203924E-02 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 1.83965 1.57359 CPU TIME 8.5949 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.936672 15.130977 15.087264 2 H 15.886853 15.526880 13.456968 3 H 13.628882 13.731092 14.899410 4 H 16.431048 14.379131 16.068315 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.00041E-03 NORM = 7.02685E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.301 H 3 0.032 (K+E1+L+N+X) TOTAL ENERGY = -11.69929627 A.U. (K) KINETIC ENERGY = 6.83675365 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.39666616 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.84688741 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.66871608 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.10475583 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.57542352 A.U. GRADIENT CORRECTION ENERGY = -0.20874962 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7112829 YLMB 2868678 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 QRL 1807200 RHOE 1295029 GK 956226 QRAD 855720 ---------------------------------------------------------------- [PEAK NUMBER 98] PEAK MEMORY 26297363 = 210.4 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 1001 1904.29 1904.55 GCENER 1001 1187.03 1187.19 FWFFT 6007 1041.17 1041.32 RHOV 1001 1015.00 1015.27 INVFFT 5005 852.85 853.09 XCENER 1001 801.21 801.06 S_INVFFT 4004 368.52 368.50 PHASE 11012 207.94 208.67 S_FWFFT 2002 173.00 172.63 FFT-G/S 12012 170.75 171.25 GRADEN 1001 164.72 164.21 VOFRHOT 1001 139.83 139.62 RHOOFR 1001 125.15 125.30 VPSI 1001 105.30 105.37 VOFRHOB 1001 83.04 83.06 EICALC 1001 71.12 71.11 RNLSM2 1001 66.02 75.82 RNLSM1 2002 35.00 41.44 NLFORCE 1001 34.85 34.81 ---------------------------------------------------------------- TOTAL TIME 8546.78 8564.27 **************************************************************** CPU TIME : 2 HOURS 23 MINUTES 32.59 SECONDS ELAPSED TIME : 2 HOURS 24 MINUTES 8.97 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 17:02:07 2005