PROGRAM CPMD STARTED AT: Wed Jan 5 13:07:46 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: 6c-h2-md-3au.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: 22771 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * simple molecular dynamics deltat=3au * ****************************************************************************** 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: 3.0000 TIME STEP FOR IONS: 3.0000 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: 0.28 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: 0.60 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2849 7.5596 7.5592 1.479E-03 -5.718E-04 -2.554E-04 2 H 6.8330 7.5582 7.5586 -1.479E-03 5.718E-04 2.554E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289461 A.U. (K) KINETIC ENERGY = 1.06555752 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49217216 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15587241 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06380670 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 49.7 -1.13289 -1.13266 -1.13266 0.116E-05 0.60 2 0.00000 48.7 -1.13289 -1.13266 -1.13266 0.463E-05 0.60 3 0.00000 47.4 -1.13289 -1.13266 -1.13266 0.103E-04 0.60 4 0.00001 45.8 -1.13288 -1.13267 -1.13266 0.181E-04 0.60 5 0.00001 44.3 -1.13288 -1.13267 -1.13266 0.278E-04 0.61 6 0.00002 42.7 -1.13288 -1.13267 -1.13266 0.394E-04 0.60 7 0.00002 41.3 -1.13287 -1.13268 -1.13266 0.528E-04 0.60 8 0.00002 40.1 -1.13287 -1.13268 -1.13266 0.679E-04 0.60 9 0.00002 38.9 -1.13287 -1.13268 -1.13266 0.846E-04 0.60 10 0.00002 38.0 -1.13286 -1.13268 -1.13266 0.103E-03 0.60 11 0.00002 37.1 -1.13286 -1.13268 -1.13266 0.123E-03 0.60 12 0.00002 36.2 -1.13285 -1.13268 -1.13266 0.144E-03 0.61 13 0.00002 35.4 -1.13285 -1.13268 -1.13266 0.166E-03 0.60 14 0.00002 34.5 -1.13284 -1.13268 -1.13266 0.190E-03 0.60 15 0.00002 33.6 -1.13284 -1.13268 -1.13266 0.215E-03 0.60 16 0.00002 32.7 -1.13283 -1.13267 -1.13266 0.242E-03 0.60 17 0.00001 31.8 -1.13282 -1.13267 -1.13266 0.269E-03 0.60 18 0.00001 30.9 -1.13282 -1.13267 -1.13266 0.297E-03 0.60 19 0.00001 30.0 -1.13281 -1.13267 -1.13266 0.326E-03 0.60 20 0.00001 29.2 -1.13281 -1.13267 -1.13266 0.356E-03 0.60 21 0.00001 28.3 -1.13280 -1.13267 -1.13266 0.387E-03 0.60 22 0.00001 27.6 -1.13280 -1.13267 -1.13266 0.418E-03 0.60 23 0.00001 26.9 -1.13279 -1.13267 -1.13266 0.450E-03 0.60 24 0.00001 26.3 -1.13279 -1.13267 -1.13266 0.482E-03 0.60 25 0.00001 25.7 -1.13279 -1.13267 -1.13266 0.514E-03 0.60 26 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.547E-03 0.60 27 0.00001 25.0 -1.13279 -1.13267 -1.13266 0.580E-03 0.60 28 0.00001 24.9 -1.13278 -1.13267 -1.13266 0.613E-03 0.60 29 0.00001 24.8 -1.13278 -1.13267 -1.13266 0.646E-03 0.60 30 0.00001 24.9 -1.13278 -1.13267 -1.13266 0.679E-03 0.60 31 0.00001 25.1 -1.13279 -1.13267 -1.13266 0.713E-03 0.60 32 0.00001 25.4 -1.13279 -1.13267 -1.13266 0.747E-03 0.60 33 0.00001 25.9 -1.13279 -1.13267 -1.13266 0.781E-03 0.60 34 0.00001 26.4 -1.13279 -1.13267 -1.13266 0.816E-03 0.60 35 0.00001 27.1 -1.13280 -1.13267 -1.13266 0.851E-03 0.61 36 0.00001 27.9 -1.13280 -1.13267 -1.13266 0.886E-03 0.60 37 0.00001 28.8 -1.13281 -1.13267 -1.13266 0.922E-03 0.60 38 0.00001 29.7 -1.13281 -1.13267 -1.13266 0.958E-03 0.60 39 0.00001 30.7 -1.13282 -1.13267 -1.13266 0.995E-03 0.60 40 0.00001 31.8 -1.13282 -1.13267 -1.13266 0.103E-02 0.60 41 0.00001 32.9 -1.13283 -1.13267 -1.13266 0.107E-02 0.60 42 0.00001 34.0 -1.13283 -1.13267 -1.13266 0.111E-02 0.60 43 0.00001 35.2 -1.13284 -1.13267 -1.13266 0.115E-02 0.60 44 0.00001 36.3 -1.13285 -1.13267 -1.13266 0.119E-02 0.60 45 0.00001 37.5 -1.13285 -1.13267 -1.13266 0.124E-02 0.60 46 0.00001 38.6 -1.13286 -1.13267 -1.13266 0.128E-02 0.60 47 0.00002 39.6 -1.13286 -1.13267 -1.13266 0.133E-02 0.60 48 0.00002 40.6 -1.13287 -1.13267 -1.13266 0.137E-02 0.60 49 0.00002 41.5 -1.13287 -1.13267 -1.13266 0.142E-02 0.60 50 0.00002 42.4 -1.13288 -1.13267 -1.13266 0.147E-02 0.60 51 0.00002 43.1 -1.13288 -1.13267 -1.13266 0.153E-02 0.61 52 0.00002 43.8 -1.13288 -1.13267 -1.13266 0.158E-02 0.60 53 0.00002 44.3 -1.13289 -1.13267 -1.13266 0.164E-02 0.60 54 0.00002 44.8 -1.13289 -1.13268 -1.13266 0.170E-02 0.60 55 0.00002 45.1 -1.13289 -1.13268 -1.13266 0.176E-02 0.61 56 0.00002 45.2 -1.13289 -1.13268 -1.13266 0.182E-02 0.60 57 0.00002 45.3 -1.13289 -1.13268 -1.13266 0.189E-02 0.60 58 0.00002 45.2 -1.13289 -1.13268 -1.13266 0.195E-02 0.60 59 0.00002 45.0 -1.13289 -1.13267 -1.13266 0.202E-02 0.60 60 0.00002 44.7 -1.13289 -1.13267 -1.13266 0.210E-02 0.60 61 0.00002 44.3 -1.13288 -1.13267 -1.13266 0.217E-02 0.60 62 0.00002 43.7 -1.13288 -1.13267 -1.13266 0.224E-02 0.60 63 0.00002 43.1 -1.13288 -1.13267 -1.13266 0.232E-02 0.60 64 0.00002 42.3 -1.13287 -1.13267 -1.13266 0.240E-02 0.61 65 0.00002 41.5 -1.13287 -1.13267 -1.13266 0.248E-02 0.61 66 0.00002 40.5 -1.13287 -1.13267 -1.13266 0.257E-02 0.61 67 0.00001 39.5 -1.13286 -1.13267 -1.13266 0.265E-02 0.61 68 0.00001 38.5 -1.13286 -1.13267 -1.13266 0.274E-02 0.61 69 0.00001 37.4 -1.13285 -1.13267 -1.13266 0.282E-02 0.62 70 0.00001 36.2 -1.13284 -1.13267 -1.13266 0.291E-02 0.61 71 0.00001 35.1 -1.13284 -1.13267 -1.13266 0.300E-02 0.61 72 0.00001 33.9 -1.13283 -1.13267 -1.13266 0.309E-02 0.61 73 0.00001 32.8 -1.13283 -1.13267 -1.13266 0.318E-02 0.61 74 0.00001 31.6 -1.13282 -1.13267 -1.13266 0.328E-02 0.61 75 0.00001 30.5 -1.13282 -1.13267 -1.13266 0.337E-02 0.61 76 0.00001 29.4 -1.13281 -1.13267 -1.13266 0.347E-02 0.61 77 0.00001 28.4 -1.13280 -1.13267 -1.13266 0.356E-02 0.61 78 0.00001 27.5 -1.13280 -1.13267 -1.13266 0.366E-02 0.61 79 0.00001 26.6 -1.13279 -1.13267 -1.13266 0.375E-02 0.61 80 0.00001 25.8 -1.13279 -1.13267 -1.13266 0.385E-02 0.61 81 0.00001 25.1 -1.13279 -1.13267 -1.13266 0.394E-02 0.61 82 0.00001 24.5 -1.13278 -1.13267 -1.13266 0.404E-02 0.62 83 0.00001 24.0 -1.13278 -1.13267 -1.13266 0.413E-02 0.61 84 0.00001 23.6 -1.13278 -1.13267 -1.13266 0.423E-02 0.61 85 0.00001 23.4 -1.13278 -1.13267 -1.13266 0.433E-02 0.61 86 0.00001 23.2 -1.13278 -1.13267 -1.13266 0.442E-02 0.61 87 0.00001 23.2 -1.13278 -1.13267 -1.13266 0.452E-02 0.62 88 0.00001 23.2 -1.13278 -1.13267 -1.13266 0.461E-02 0.61 89 0.00001 23.4 -1.13278 -1.13267 -1.13266 0.471E-02 0.61 90 0.00001 23.8 -1.13278 -1.13267 -1.13266 0.480E-02 0.62 91 0.00001 24.2 -1.13278 -1.13267 -1.13266 0.490E-02 0.61 92 0.00001 24.7 -1.13278 -1.13267 -1.13266 0.499E-02 0.61 93 0.00001 25.4 -1.13279 -1.13267 -1.13266 0.509E-02 0.62 94 0.00001 26.1 -1.13279 -1.13267 -1.13266 0.518E-02 0.61 95 0.00001 26.9 -1.13280 -1.13267 -1.13266 0.528E-02 0.60 96 0.00001 27.7 -1.13280 -1.13267 -1.13266 0.538E-02 0.60 97 0.00001 28.7 -1.13281 -1.13267 -1.13266 0.547E-02 0.60 98 0.00001 29.7 -1.13281 -1.13267 -1.13266 0.557E-02 0.60 99 0.00001 30.7 -1.13282 -1.13267 -1.13266 0.567E-02 0.60 100 0.00001 31.8 -1.13282 -1.13267 -1.13266 0.576E-02 0.61 101 0.00001 32.9 -1.13283 -1.13267 -1.13266 0.586E-02 0.60 102 0.00001 34.1 -1.13283 -1.13267 -1.13266 0.596E-02 0.60 103 0.00001 35.3 -1.13284 -1.13267 -1.13266 0.606E-02 0.60 104 0.00001 36.5 -1.13285 -1.13267 -1.13266 0.616E-02 0.60 105 0.00001 37.7 -1.13285 -1.13267 -1.13266 0.626E-02 0.60 106 0.00001 38.9 -1.13286 -1.13267 -1.13266 0.637E-02 0.60 107 0.00001 40.1 -1.13286 -1.13267 -1.13266 0.647E-02 0.60 108 0.00001 41.2 -1.13287 -1.13267 -1.13266 0.658E-02 0.60 109 0.00001 42.2 -1.13287 -1.13267 -1.13266 0.668E-02 0.60 110 0.00001 43.1 -1.13288 -1.13267 -1.13266 0.679E-02 0.60 111 0.00001 43.8 -1.13288 -1.13267 -1.13266 0.691E-02 0.60 112 0.00001 44.5 -1.13288 -1.13267 -1.13266 0.702E-02 0.60 113 0.00002 45.0 -1.13289 -1.13267 -1.13266 0.713E-02 0.60 114 0.00002 45.3 -1.13289 -1.13267 -1.13266 0.725E-02 0.60 115 0.00002 45.5 -1.13289 -1.13267 -1.13266 0.737E-02 0.60 116 0.00002 45.6 -1.13289 -1.13267 -1.13266 0.749E-02 0.59 117 0.00002 45.5 -1.13289 -1.13267 -1.13266 0.761E-02 0.60 118 0.00002 45.3 -1.13289 -1.13268 -1.13266 0.774E-02 0.60 119 0.00002 45.0 -1.13289 -1.13268 -1.13266 0.786E-02 0.60 120 0.00002 44.6 -1.13289 -1.13268 -1.13266 0.799E-02 0.60 121 0.00002 44.1 -1.13289 -1.13268 -1.13266 0.812E-02 0.60 122 0.00002 43.5 -1.13288 -1.13268 -1.13266 0.826E-02 0.60 123 0.00002 42.8 -1.13288 -1.13268 -1.13266 0.839E-02 0.61 124 0.00002 42.0 -1.13288 -1.13268 -1.13266 0.853E-02 0.60 125 0.00002 41.2 -1.13287 -1.13268 -1.13266 0.867E-02 0.60 126 0.00002 40.3 -1.13287 -1.13268 -1.13266 0.881E-02 0.60 127 0.00002 39.4 -1.13286 -1.13267 -1.13266 0.896E-02 0.60 128 0.00002 38.4 -1.13286 -1.13267 -1.13266 0.910E-02 0.61 129 0.00001 37.4 -1.13285 -1.13267 -1.13266 0.925E-02 0.60 130 0.00001 36.3 -1.13285 -1.13267 -1.13266 0.940E-02 0.60 131 0.00001 35.3 -1.13284 -1.13267 -1.13266 0.955E-02 0.60 132 0.00001 34.2 -1.13283 -1.13267 -1.13266 0.970E-02 0.60 133 0.00001 33.1 -1.13283 -1.13267 -1.13266 0.986E-02 0.60 134 0.00001 32.1 -1.13282 -1.13267 -1.13266 0.100E-01 0.61 135 0.00001 31.0 -1.13282 -1.13267 -1.13266 0.102E-01 0.60 136 0.00001 30.1 -1.13281 -1.13267 -1.13266 0.103E-01 0.60 137 0.00001 29.1 -1.13281 -1.13267 -1.13266 0.105E-01 0.60 138 0.00001 28.2 -1.13280 -1.13267 -1.13266 0.106E-01 0.60 139 0.00001 27.5 -1.13280 -1.13267 -1.13266 0.108E-01 0.61 140 0.00001 26.8 -1.13279 -1.13267 -1.13266 0.110E-01 0.60 141 0.00001 26.2 -1.13279 -1.13267 -1.13266 0.111E-01 0.60 142 0.00001 25.8 -1.13279 -1.13267 -1.13266 0.113E-01 0.60 143 0.00001 25.5 -1.13279 -1.13267 -1.13266 0.115E-01 0.60 144 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.116E-01 0.61 145 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.118E-01 0.60 146 0.00001 25.3 -1.13279 -1.13267 -1.13266 0.120E-01 0.60 147 0.00001 25.5 -1.13279 -1.13267 -1.13266 0.121E-01 0.60 148 0.00001 25.8 -1.13279 -1.13267 -1.13266 0.123E-01 0.60 149 0.00001 26.2 -1.13279 -1.13267 -1.13266 0.125E-01 0.61 150 0.00001 26.8 -1.13280 -1.13267 -1.13266 0.126E-01 0.60 151 0.00001 27.4 -1.13280 -1.13267 -1.13266 0.128E-01 0.60 152 0.00001 28.2 -1.13280 -1.13267 -1.13266 0.130E-01 0.60 153 0.00001 29.0 -1.13281 -1.13267 -1.13266 0.131E-01 0.60 154 0.00001 30.0 -1.13281 -1.13267 -1.13266 0.133E-01 0.60 155 0.00001 31.0 -1.13282 -1.13267 -1.13266 0.135E-01 0.60 156 0.00001 32.1 -1.13282 -1.13267 -1.13266 0.137E-01 0.60 157 0.00001 33.3 -1.13283 -1.13267 -1.13266 0.139E-01 0.60 158 0.00001 34.5 -1.13283 -1.13267 -1.13266 0.140E-01 0.60 159 0.00001 35.7 -1.13284 -1.13267 -1.13266 0.142E-01 0.60 160 0.00001 36.9 -1.13285 -1.13267 -1.13266 0.144E-01 0.60 161 0.00001 38.0 -1.13285 -1.13267 -1.13266 0.146E-01 0.60 162 0.00001 39.2 -1.13286 -1.13267 -1.13266 0.148E-01 0.60 163 0.00001 40.2 -1.13286 -1.13267 -1.13266 0.150E-01 0.60 164 0.00001 41.2 -1.13287 -1.13267 -1.13266 0.151E-01 0.60 165 0.00001 42.1 -1.13287 -1.13267 -1.13266 0.153E-01 0.60 166 0.00001 43.0 -1.13288 -1.13267 -1.13266 0.155E-01 0.60 167 0.00002 43.7 -1.13288 -1.13267 -1.13266 0.157E-01 0.60 168 0.00002 44.3 -1.13288 -1.13267 -1.13266 0.159E-01 0.60 169 0.00002 44.8 -1.13289 -1.13267 -1.13266 0.161E-01 0.60 170 0.00002 45.2 -1.13289 -1.13268 -1.13266 0.163E-01 0.60 171 0.00002 45.4 -1.13289 -1.13268 -1.13266 0.165E-01 0.60 172 0.00002 45.6 -1.13289 -1.13268 -1.13266 0.168E-01 0.60 173 0.00002 45.6 -1.13289 -1.13268 -1.13266 0.170E-01 0.60 174 0.00002 45.6 -1.13289 -1.13268 -1.13266 0.172E-01 0.60 175 0.00002 45.4 -1.13289 -1.13268 -1.13266 0.174E-01 0.61 176 0.00002 45.1 -1.13289 -1.13268 -1.13266 0.176E-01 0.60 177 0.00002 44.7 -1.13289 -1.13268 -1.13266 0.178E-01 0.60 178 0.00002 44.2 -1.13289 -1.13268 -1.13266 0.181E-01 0.60 179 0.00002 43.5 -1.13288 -1.13268 -1.13266 0.183E-01 0.60 180 0.00002 42.8 -1.13288 -1.13268 -1.13266 0.185E-01 0.60 181 0.00002 42.1 -1.13288 -1.13268 -1.13266 0.187E-01 0.61 182 0.00002 41.2 -1.13287 -1.13267 -1.13266 0.190E-01 0.60 183 0.00002 40.3 -1.13287 -1.13267 -1.13266 0.192E-01 0.60 184 0.00001 39.3 -1.13286 -1.13267 -1.13266 0.194E-01 0.61 185 0.00001 38.2 -1.13285 -1.13267 -1.13266 0.196E-01 0.60 186 0.00001 37.1 -1.13285 -1.13267 -1.13266 0.199E-01 0.60 187 0.00001 36.0 -1.13284 -1.13267 -1.13266 0.201E-01 0.60 188 0.00001 34.9 -1.13284 -1.13267 -1.13266 0.203E-01 0.60 189 0.00001 33.8 -1.13283 -1.13267 -1.13266 0.206E-01 0.61 190 0.00001 32.7 -1.13283 -1.13267 -1.13266 0.208E-01 0.60 191 0.00001 31.6 -1.13282 -1.13267 -1.13266 0.210E-01 0.60 192 0.00001 30.5 -1.13281 -1.13267 -1.13266 0.213E-01 0.60 193 0.00001 29.5 -1.13281 -1.13267 -1.13266 0.215E-01 0.61 194 0.00001 28.6 -1.13280 -1.13267 -1.13266 0.217E-01 0.60 195 0.00001 27.7 -1.13280 -1.13267 -1.13266 0.220E-01 0.60 196 0.00001 26.9 -1.13280 -1.13267 -1.13266 0.222E-01 0.60 197 0.00001 26.1 -1.13279 -1.13267 -1.13266 0.224E-01 0.60 198 0.00001 25.5 -1.13279 -1.13267 -1.13266 0.227E-01 0.60 199 0.00001 25.0 -1.13279 -1.13267 -1.13266 0.229E-01 0.60 200 0.00001 24.5 -1.13278 -1.13267 -1.13266 0.231E-01 0.60 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.131555E-04 0.389873E-05 IONIC TEMPERATURE 34.98 7.52 DENSITY FUNCTIONAL ENERGY -1.132838 0.383840E-04 CLASSICAL ENERGY -1.132671 0.392008E-05 CONSERVED ENERGY -1.132658 0.333200E-07 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.767075E-02 0.679615E-02 CPU TIME 0.6026 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.282789 7.697781 7.620837 2 H 6.835019 7.420027 7.496970 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 5.70872E-04 NORM = 4.45445E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13278334 A.U. (K) KINETIC ENERGY = 1.05330392 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.50173224 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.14712244 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.04591835 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.63843667 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 18.83 18.96 FWFFT 201 17.49 17.48 INVFFT 201 17.20 17.13 XCENER 201 15.28 15.39 S_FWFFT 201 9.25 9.09 FFT-G/S 1206 9.06 9.06 VOFRHOA 201 8.76 8.82 RHOOFR 201 6.18 6.20 VOFRHOB 201 5.78 5.79 VPSI 201 5.55 5.38 PHASE 402 4.02 4.01 EICALC 201 2.89 2.91 ---------------------------------------------------------------- TOTAL TIME 120.29 120.21 **************************************************************** CPU TIME : 0 HOURS 2 MINUTES 1.42 SECONDS ELAPSED TIME : 0 HOURS 2 MINUTES 4.56 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:09:51 2005