PROGRAM CPMD STARTED AT: Wed Jan 5 13:05:36 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: 6b-h2-md-4au.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE PROCESS ID IS: 22757 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * simple molecular dynamics deltat=4au * ****************************************************************************** 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: 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: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE TRAJEC.xyz IS SAVED ON FILE ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1652/ 49180 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 H 0.701088 0.000000 0.000000 3 2 H -0.701088 0.000000 0.000000 3 **************************************************************** NUMBER OF STATES: 1 NUMBER OF ELECTRONS: 2.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 ============================================================ | Pseudopotential Report Thu Jan 11 18:21:49 1996 | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 1.0000 | | Full Potential Total Energy -.445894 | | Trouiller-Martins normconserving PP | | n l rc energy | | 1 S .5000 -.23366 | | 2 P .5000 -.23366 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy -.445889 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 10072/ 56708 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 15.11781 CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 3455.14651 LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 REAL SPACE MESH: 90 90 90 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 12708/ 60104 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 35784/ 81904 kBYTES *** GENERATE ATOMIC BASIS SET H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.30 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 38196/ 85712 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38688/ 111936 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.285618 7.558904 7.558904 2 H 6.832190 7.558904 7.558904 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.285618 7.558904 7.558904 2 H 6.832190 7.558904 7.558904 **************************************************************** CPU TIME FOR INITIALIZATION: 0.68 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2846 7.5598 7.5593 2.051E-03 -7.620E-04 -3.403E-04 2 H 6.8332 7.5580 7.5585 -2.051E-03 7.620E-04 3.403E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289334 A.U. (K) KINETIC ENERGY = 1.06555752 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49202141 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15603942 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06395618 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64247328 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00000 49.4 -1.13289 -1.13266 -1.13266 0.207E-05 0.67 2 0.00000 47.8 -1.13289 -1.13266 -1.13266 0.818E-05 0.66 3 0.00001 45.8 -1.13288 -1.13267 -1.13266 0.181E-04 0.65 4 0.00001 43.7 -1.13288 -1.13267 -1.13266 0.315E-04 0.65 5 0.00002 41.8 -1.13288 -1.13268 -1.13266 0.482E-04 0.68 6 0.00002 40.1 -1.13287 -1.13268 -1.13266 0.679E-04 0.68 7 0.00002 38.6 -1.13287 -1.13268 -1.13266 0.905E-04 0.68 8 0.00002 37.4 -1.13286 -1.13268 -1.13266 0.116E-03 0.66 9 0.00002 36.2 -1.13285 -1.13268 -1.13266 0.144E-03 0.67 10 0.00002 35.1 -1.13285 -1.13268 -1.13266 0.174E-03 0.64 11 0.00002 33.9 -1.13284 -1.13268 -1.13266 0.207E-03 0.69 12 0.00002 32.7 -1.13283 -1.13267 -1.13266 0.242E-03 0.69 13 0.00001 31.5 -1.13282 -1.13267 -1.13266 0.278E-03 0.68 14 0.00001 30.3 -1.13281 -1.13267 -1.13266 0.317E-03 0.66 15 0.00001 29.2 -1.13281 -1.13267 -1.13266 0.356E-03 0.68 16 0.00001 28.1 -1.13280 -1.13267 -1.13266 0.397E-03 0.66 17 0.00001 27.1 -1.13280 -1.13267 -1.13266 0.439E-03 0.67 18 0.00001 26.2 -1.13279 -1.13267 -1.13266 0.482E-03 0.70 19 0.00001 25.6 -1.13279 -1.13267 -1.13266 0.525E-03 0.67 20 0.00001 25.1 -1.13279 -1.13267 -1.13266 0.569E-03 0.66 21 0.00001 24.9 -1.13278 -1.13267 -1.13266 0.613E-03 0.64 22 0.00001 24.8 -1.13278 -1.13267 -1.13266 0.657E-03 0.64 23 0.00001 25.0 -1.13279 -1.13267 -1.13266 0.702E-03 0.66 24 0.00001 25.4 -1.13279 -1.13267 -1.13266 0.747E-03 0.68 25 0.00001 26.0 -1.13279 -1.13267 -1.13266 0.793E-03 0.66 26 0.00001 26.9 -1.13280 -1.13267 -1.13266 0.839E-03 0.64 27 0.00001 27.9 -1.13280 -1.13267 -1.13266 0.886E-03 0.67 28 0.00001 29.1 -1.13281 -1.13267 -1.13266 0.934E-03 0.63 29 0.00001 30.4 -1.13281 -1.13267 -1.13266 0.983E-03 0.67 30 0.00001 31.8 -1.13282 -1.13267 -1.13266 0.103E-02 0.67 31 0.00001 33.3 -1.13283 -1.13267 -1.13266 0.108E-02 0.67 32 0.00001 34.8 -1.13284 -1.13267 -1.13266 0.114E-02 0.65 33 0.00001 36.3 -1.13284 -1.13267 -1.13266 0.119E-02 0.67 34 0.00001 37.8 -1.13285 -1.13267 -1.13266 0.125E-02 0.64 35 0.00002 39.3 -1.13286 -1.13267 -1.13266 0.131E-02 0.65 36 0.00002 40.6 -1.13287 -1.13267 -1.13266 0.137E-02 0.67 37 0.00002 41.8 -1.13287 -1.13267 -1.13266 0.144E-02 0.68 38 0.00002 42.9 -1.13288 -1.13267 -1.13266 0.151E-02 0.65 39 0.00002 43.8 -1.13288 -1.13267 -1.13266 0.158E-02 0.67 40 0.00002 44.5 -1.13289 -1.13267 -1.13266 0.166E-02 0.64 41 0.00002 45.0 -1.13289 -1.13268 -1.13266 0.174E-02 0.65 42 0.00002 45.2 -1.13289 -1.13268 -1.13266 0.182E-02 0.67 43 0.00002 45.3 -1.13289 -1.13268 -1.13266 0.191E-02 0.69 44 0.00002 45.1 -1.13289 -1.13267 -1.13266 0.200E-02 0.65 45 0.00002 44.7 -1.13289 -1.13267 -1.13266 0.210E-02 0.66 46 0.00002 44.1 -1.13288 -1.13267 -1.13266 0.219E-02 0.63 47 0.00002 43.3 -1.13288 -1.13267 -1.13266 0.230E-02 0.65 48 0.00002 42.3 -1.13287 -1.13267 -1.13266 0.240E-02 0.67 49 0.00002 41.2 -1.13287 -1.13267 -1.13266 0.251E-02 0.69 50 0.00001 39.9 -1.13286 -1.13267 -1.13266 0.262E-02 0.64 51 0.00001 38.5 -1.13286 -1.13267 -1.13266 0.274E-02 0.66 52 0.00001 37.0 -1.13285 -1.13267 -1.13266 0.285E-02 0.63 53 0.00001 35.5 -1.13284 -1.13267 -1.13266 0.297E-02 0.65 54 0.00001 33.9 -1.13283 -1.13267 -1.13266 0.309E-02 0.67 55 0.00001 32.4 -1.13282 -1.13267 -1.13266 0.322E-02 0.69 56 0.00001 30.9 -1.13282 -1.13267 -1.13266 0.334E-02 0.64 57 0.00001 29.4 -1.13281 -1.13267 -1.13266 0.347E-02 0.65 58 0.00001 28.1 -1.13280 -1.13267 -1.13266 0.359E-02 0.65 59 0.00001 26.9 -1.13280 -1.13267 -1.13266 0.372E-02 0.63 60 0.00001 25.8 -1.13279 -1.13267 -1.13266 0.385E-02 0.68 61 0.00001 24.9 -1.13279 -1.13267 -1.13266 0.397E-02 0.65 62 0.00001 24.2 -1.13278 -1.13267 -1.13266 0.410E-02 0.68 63 0.00001 23.6 -1.13278 -1.13267 -1.13266 0.423E-02 0.65 64 0.00001 23.3 -1.13278 -1.13267 -1.13266 0.436E-02 0.67 65 0.00001 23.2 -1.13278 -1.13267 -1.13266 0.449E-02 0.66 66 0.00001 23.2 -1.13278 -1.13267 -1.13266 0.461E-02 0.64 67 0.00001 23.5 -1.13278 -1.13267 -1.13266 0.474E-02 0.64 68 0.00001 24.0 -1.13278 -1.13267 -1.13266 0.487E-02 0.65 69 0.00001 24.7 -1.13278 -1.13267 -1.13266 0.499E-02 0.64 70 0.00001 25.6 -1.13279 -1.13267 -1.13266 0.512E-02 0.65 71 0.00001 26.6 -1.13279 -1.13267 -1.13266 0.525E-02 0.64 72 0.00001 27.7 -1.13280 -1.13267 -1.13266 0.538E-02 0.62 73 0.00001 29.0 -1.13281 -1.13267 -1.13266 0.550E-02 0.61 74 0.00001 30.4 -1.13282 -1.13267 -1.13266 0.563E-02 0.64 75 0.00001 31.8 -1.13282 -1.13267 -1.13266 0.576E-02 0.66 76 0.00001 33.3 -1.13283 -1.13267 -1.13266 0.589E-02 0.66 77 0.00001 34.9 -1.13284 -1.13267 -1.13266 0.603E-02 0.60 78 0.00001 36.5 -1.13285 -1.13267 -1.13266 0.616E-02 0.65 79 0.00001 38.2 -1.13285 -1.13267 -1.13266 0.630E-02 0.65 80 0.00001 39.7 -1.13286 -1.13267 -1.13266 0.644E-02 0.62 81 0.00001 41.2 -1.13287 -1.13267 -1.13266 0.658E-02 0.67 82 0.00001 42.5 -1.13287 -1.13267 -1.13266 0.672E-02 0.63 83 0.00001 43.6 -1.13288 -1.13267 -1.13266 0.687E-02 0.63 84 0.00002 44.5 -1.13288 -1.13267 -1.13266 0.702E-02 0.65 85 0.00002 45.1 -1.13289 -1.13267 -1.13266 0.717E-02 0.65 86 0.00002 45.5 -1.13289 -1.13267 -1.13266 0.733E-02 0.64 87 0.00002 45.6 -1.13289 -1.13267 -1.13266 0.749E-02 0.63 88 0.00002 45.4 -1.13289 -1.13267 -1.13266 0.765E-02 0.65 89 0.00002 45.1 -1.13289 -1.13268 -1.13266 0.782E-02 0.63 90 0.00002 44.6 -1.13289 -1.13268 -1.13266 0.799E-02 0.64 91 0.00002 43.9 -1.13289 -1.13268 -1.13266 0.817E-02 0.60 92 0.00002 43.0 -1.13288 -1.13268 -1.13266 0.835E-02 0.60 93 0.00002 42.0 -1.13288 -1.13268 -1.13266 0.853E-02 0.59 94 0.00002 40.9 -1.13287 -1.13268 -1.13266 0.872E-02 0.60 95 0.00002 39.7 -1.13286 -1.13267 -1.13266 0.891E-02 0.60 96 0.00002 38.4 -1.13286 -1.13267 -1.13266 0.910E-02 0.61 97 0.00001 37.0 -1.13285 -1.13267 -1.13266 0.930E-02 0.60 98 0.00001 35.6 -1.13284 -1.13267 -1.13266 0.950E-02 0.60 99 0.00001 34.2 -1.13283 -1.13267 -1.13266 0.970E-02 0.60 100 0.00001 32.8 -1.13283 -1.13267 -1.13266 0.991E-02 0.60 101 0.00001 31.4 -1.13282 -1.13267 -1.13266 0.101E-01 0.61 102 0.00001 30.0 -1.13281 -1.13267 -1.13266 0.103E-01 0.60 103 0.00001 28.8 -1.13280 -1.13267 -1.13266 0.105E-01 0.60 104 0.00001 27.7 -1.13280 -1.13267 -1.13266 0.107E-01 0.60 105 0.00001 26.8 -1.13279 -1.13267 -1.13266 0.110E-01 0.60 106 0.00001 26.1 -1.13279 -1.13267 -1.13266 0.112E-01 0.60 107 0.00001 25.6 -1.13279 -1.13267 -1.13266 0.114E-01 0.61 108 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.116E-01 0.60 109 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.118E-01 0.60 110 0.00001 25.5 -1.13279 -1.13267 -1.13266 0.121E-01 0.60 111 0.00001 25.8 -1.13279 -1.13267 -1.13266 0.123E-01 0.60 112 0.00001 26.4 -1.13279 -1.13267 -1.13266 0.125E-01 0.61 113 0.00001 27.2 -1.13280 -1.13267 -1.13266 0.127E-01 0.60 114 0.00001 28.2 -1.13280 -1.13267 -1.13266 0.130E-01 0.60 115 0.00001 29.3 -1.13281 -1.13267 -1.13266 0.132E-01 0.60 116 0.00001 30.7 -1.13281 -1.13267 -1.13266 0.134E-01 0.60 117 0.00001 32.1 -1.13282 -1.13267 -1.13266 0.137E-01 0.60 118 0.00001 33.7 -1.13283 -1.13267 -1.13266 0.139E-01 0.60 119 0.00001 35.3 -1.13284 -1.13267 -1.13266 0.142E-01 0.60 120 0.00001 36.9 -1.13285 -1.13267 -1.13266 0.144E-01 0.60 121 0.00001 38.4 -1.13285 -1.13267 -1.13266 0.146E-01 0.60 122 0.00001 39.9 -1.13286 -1.13267 -1.13266 0.149E-01 0.60 123 0.00001 41.2 -1.13287 -1.13267 -1.13266 0.151E-01 0.59 124 0.00001 42.4 -1.13287 -1.13267 -1.13266 0.154E-01 0.60 125 0.00002 43.5 -1.13288 -1.13267 -1.13266 0.157E-01 0.60 126 0.00002 44.3 -1.13288 -1.13267 -1.13266 0.159E-01 0.60 127 0.00002 44.9 -1.13289 -1.13267 -1.13266 0.162E-01 0.60 128 0.00002 45.4 -1.13289 -1.13268 -1.13266 0.165E-01 0.60 129 0.00002 45.6 -1.13289 -1.13268 -1.13266 0.168E-01 0.60 130 0.00002 45.6 -1.13289 -1.13268 -1.13266 0.170E-01 0.60 131 0.00002 45.4 -1.13289 -1.13268 -1.13266 0.173E-01 0.60 132 0.00002 45.1 -1.13289 -1.13268 -1.13266 0.176E-01 0.60 133 0.00002 44.5 -1.13289 -1.13268 -1.13266 0.179E-01 0.60 134 0.00002 43.7 -1.13288 -1.13268 -1.13266 0.182E-01 0.60 135 0.00002 42.8 -1.13288 -1.13268 -1.13266 0.185E-01 0.61 136 0.00002 41.8 -1.13287 -1.13267 -1.13266 0.188E-01 0.60 137 0.00002 40.6 -1.13287 -1.13267 -1.13266 0.191E-01 0.60 138 0.00001 39.3 -1.13286 -1.13267 -1.13266 0.194E-01 0.60 139 0.00001 37.9 -1.13285 -1.13267 -1.13266 0.197E-01 0.60 140 0.00001 36.4 -1.13284 -1.13267 -1.13266 0.200E-01 0.61 141 0.00001 34.9 -1.13284 -1.13267 -1.13266 0.203E-01 0.59 142 0.00001 33.4 -1.13283 -1.13267 -1.13266 0.206E-01 0.61 143 0.00001 31.9 -1.13282 -1.13267 -1.13266 0.210E-01 0.60 144 0.00001 30.5 -1.13281 -1.13267 -1.13266 0.213E-01 0.60 145 0.00001 29.2 -1.13281 -1.13267 -1.13266 0.216E-01 0.60 146 0.00001 28.0 -1.13280 -1.13267 -1.13266 0.219E-01 0.60 147 0.00001 26.9 -1.13279 -1.13267 -1.13266 0.222E-01 0.60 148 0.00001 25.9 -1.13279 -1.13267 -1.13266 0.225E-01 0.60 149 0.00001 25.1 -1.13279 -1.13267 -1.13266 0.228E-01 0.60 150 0.00001 24.5 -1.13278 -1.13267 -1.13266 0.231E-01 0.60 151 0.00001 24.1 -1.13278 -1.13267 -1.13266 0.234E-01 0.60 152 0.00001 23.9 -1.13278 -1.13267 -1.13266 0.237E-01 0.60 153 0.00001 24.0 -1.13278 -1.13267 -1.13266 0.240E-01 0.60 154 0.00001 24.2 -1.13278 -1.13267 -1.13266 0.243E-01 0.59 155 0.00001 24.6 -1.13278 -1.13267 -1.13266 0.246E-01 0.60 156 0.00001 25.2 -1.13279 -1.13267 -1.13266 0.249E-01 0.60 157 0.00001 26.0 -1.13279 -1.13267 -1.13266 0.252E-01 0.60 158 0.00001 27.0 -1.13280 -1.13267 -1.13266 0.255E-01 0.59 159 0.00001 28.1 -1.13280 -1.13267 -1.13266 0.258E-01 0.60 160 0.00001 29.3 -1.13281 -1.13267 -1.13266 0.261E-01 0.60 161 0.00001 30.6 -1.13282 -1.13267 -1.13266 0.264E-01 0.60 162 0.00001 32.1 -1.13282 -1.13267 -1.13266 0.267E-01 0.60 163 0.00001 33.6 -1.13283 -1.13267 -1.13266 0.270E-01 0.60 164 0.00001 35.3 -1.13284 -1.13267 -1.13266 0.273E-01 0.60 165 0.00001 37.0 -1.13285 -1.13267 -1.13266 0.275E-01 0.60 166 0.00001 38.7 -1.13286 -1.13267 -1.13266 0.278E-01 0.60 167 0.00001 40.3 -1.13286 -1.13267 -1.13266 0.281E-01 0.60 168 0.00001 41.8 -1.13287 -1.13267 -1.13266 0.284E-01 0.61 169 0.00001 43.1 -1.13288 -1.13267 -1.13266 0.287E-01 0.61 170 0.00001 44.1 -1.13288 -1.13267 -1.13266 0.290E-01 0.60 171 0.00001 44.9 -1.13289 -1.13267 -1.13266 0.293E-01 0.60 172 0.00002 45.4 -1.13289 -1.13267 -1.13266 0.296E-01 0.60 173 0.00002 45.7 -1.13289 -1.13268 -1.13266 0.299E-01 0.60 174 0.00002 45.8 -1.13289 -1.13268 -1.13266 0.302E-01 0.60 175 0.00002 45.7 -1.13289 -1.13268 -1.13266 0.305E-01 0.60 176 0.00002 45.5 -1.13289 -1.13268 -1.13266 0.308E-01 0.60 177 0.00002 45.1 -1.13289 -1.13268 -1.13266 0.312E-01 0.60 178 0.00002 44.6 -1.13289 -1.13268 -1.13266 0.315E-01 0.60 179 0.00002 44.0 -1.13289 -1.13268 -1.13266 0.318E-01 0.61 180 0.00002 43.3 -1.13288 -1.13268 -1.13266 0.321E-01 0.60 181 0.00002 42.4 -1.13287 -1.13267 -1.13266 0.325E-01 0.60 182 0.00001 41.4 -1.13287 -1.13267 -1.13266 0.328E-01 0.60 183 0.00001 40.2 -1.13286 -1.13267 -1.13266 0.332E-01 0.60 184 0.00001 38.7 -1.13285 -1.13267 -1.13266 0.335E-01 0.60 185 0.00001 37.2 -1.13285 -1.13267 -1.13266 0.339E-01 0.60 186 0.00001 35.5 -1.13284 -1.13267 -1.13266 0.342E-01 0.60 187 0.00001 33.9 -1.13283 -1.13267 -1.13266 0.346E-01 0.59 188 0.00001 32.3 -1.13282 -1.13267 -1.13266 0.350E-01 0.60 189 0.00001 30.8 -1.13282 -1.13267 -1.13266 0.354E-01 0.60 190 0.00001 29.5 -1.13281 -1.13267 -1.13266 0.357E-01 0.60 191 0.00001 28.5 -1.13281 -1.13267 -1.13266 0.361E-01 0.60 192 0.00001 27.6 -1.13280 -1.13267 -1.13266 0.365E-01 0.60 193 0.00001 27.0 -1.13280 -1.13267 -1.13266 0.369E-01 0.60 194 0.00001 26.5 -1.13279 -1.13267 -1.13266 0.373E-01 0.61 195 0.00001 26.2 -1.13279 -1.13267 -1.13266 0.377E-01 0.60 196 0.00001 26.2 -1.13279 -1.13267 -1.13266 0.381E-01 0.60 197 0.00001 26.3 -1.13279 -1.13267 -1.13266 0.385E-01 0.60 198 0.00001 26.6 -1.13279 -1.13267 -1.13266 0.389E-01 0.60 199 0.00001 27.1 -1.13280 -1.13267 -1.13266 0.393E-01 0.60 200 0.00001 27.8 -1.13280 -1.13267 -1.13266 0.397E-01 0.60 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.130209E-04 0.382505E-05 IONIC TEMPERATURE 34.79 7.58 DENSITY FUNCTIONAL ENERGY -1.132836 0.388837E-04 CLASSICAL ENERGY -1.132671 0.386771E-05 CONSERVED ENERGY -1.132658 0.494216E-07 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.135250E-01 0.119359E-01 CPU TIME 0.6253 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.246042 7.737410 7.638274 2 H 6.871766 7.380398 7.479534 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.63981E-04 NORM = 5.01544E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13279904 A.U. (K) KINETIC ENERGY = 1.07766299 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48347169 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.16364457 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.08062270 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64636764 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PSI 1507142 YF 1507142 XF 1507142 SCR 1026981 RHOE 753571 GK 409815 SCG 273210 INYH 204908 RHOPS 136605 HG 136605 ---------------------------------------------------------------- [PEAK NUMBER 79] PEAK MEMORY 8242449 = 65.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 402 19.36 19.55 FWFFT 201 17.97 18.02 INVFFT 201 17.79 17.72 XCENER 201 15.57 15.66 FFT-G/S 1206 9.80 9.68 S_FWFFT 201 9.31 9.37 VOFRHOA 201 9.18 9.06 RHOOFR 201 6.67 6.64 VOFRHOB 201 6.11 6.18 VPSI 201 5.76 5.72 PHASE 402 4.20 4.25 EICALC 201 3.00 3.07 OVLAP 602 0.40 0.53 ---------------------------------------------------------------- TOTAL TIME 125.12 125.46 **************************************************************** CPU TIME : 0 HOURS 2 MINUTES 6.04 SECONDS ELAPSED TIME : 0 HOURS 2 MINUTES 9.99 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:07:46 2005