PROGRAM CPMD STARTED AT: Wed Jan 5 12:56:49 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: 4d-h2-wave.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: 22696 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * single point calculation using steepest descend * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY STEEPEST DESCENT USING PRECONDITIONED MASSES THRESHOLD FOR THE WF-HESSIAN IS 0.5000 FULL ELECTRONIC GRADIENT IS USED 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 1628/ 49180 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 H 8.259992 7.558904 7.558904 3 2 H 6.857816 7.558904 7.558904 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 10048/ 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 12684/ 60104 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 35760/ 81904 kBYTES *** GENERATE ATOMIC BASIS SET H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.29 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38168/ 85580 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38340/ 111804 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38904/ 112608 kBYTES *** ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1.49 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 63632/ 111804 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.09689769 A.U. (K) KINETIC ENERGY = 0.81247073 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640049 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879443 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.61 2 3.680E-02 2.766E-03 -1.100464 -3.566E-03 0.64 3 3.544E-02 2.650E-03 -1.103686 -3.222E-03 0.61 4 3.410E-02 2.539E-03 -1.106596 -2.909E-03 0.62 5 3.277E-02 2.431E-03 -1.109220 -2.625E-03 0.64 6 3.147E-02 2.326E-03 -1.111586 -2.366E-03 0.66 7 3.019E-02 2.226E-03 -1.113718 -2.132E-03 0.63 8 2.895E-02 2.129E-03 -1.115637 -1.919E-03 0.61 9 2.773E-02 2.036E-03 -1.117364 -1.727E-03 0.63 10 2.655E-02 1.946E-03 -1.118917 -1.553E-03 0.60 11 2.541E-02 1.860E-03 -1.120314 -1.396E-03 0.63 12 2.430E-02 1.777E-03 -1.121568 -1.255E-03 0.65 13 2.323E-02 1.697E-03 -1.122695 -1.127E-03 0.64 14 2.220E-02 1.621E-03 -1.123707 -1.012E-03 0.62 15 2.121E-02 1.548E-03 -1.124615 -9.079E-04 0.63 16 2.025E-02 1.478E-03 -1.125429 -8.146E-04 0.60 17 1.933E-02 1.411E-03 -1.126160 -7.306E-04 0.63 18 1.844E-02 1.346E-03 -1.126815 -6.552E-04 0.63 19 1.759E-02 1.285E-03 -1.127403 -5.874E-04 0.65 20 1.678E-02 1.226E-03 -1.127929 -5.265E-04 0.63 21 1.600E-02 1.169E-03 -1.128401 -4.718E-04 0.61 22 1.526E-02 1.115E-03 -1.128823 -4.227E-04 0.63 23 1.454E-02 1.064E-03 -1.129202 -3.787E-04 0.60 24 1.386E-02 1.014E-03 -1.129541 -3.392E-04 0.64 25 1.321E-02 9.670E-04 -1.129845 -3.039E-04 0.64 26 1.259E-02 9.220E-04 -1.130117 -2.721E-04 0.65 27 1.199E-02 8.790E-04 -1.130361 -2.437E-04 0.62 28 1.142E-02 8.379E-04 -1.130579 -2.183E-04 0.62 29 1.088E-02 7.987E-04 -1.130775 -1.955E-04 0.62 30 1.036E-02 7.613E-04 -1.130950 -1.750E-04 0.62 31 9.872E-03 7.256E-04 -1.131107 -1.567E-04 0.64 32 9.402E-03 6.915E-04 -1.131247 -1.404E-04 0.65 33 8.954E-03 6.590E-04 -1.131373 -1.257E-04 0.63 34 8.527E-03 6.279E-04 -1.131485 -1.126E-04 0.62 35 8.121E-03 5.983E-04 -1.131586 -1.008E-04 0.61 36 7.734E-03 5.701E-04 -1.131676 -9.031E-05 0.61 37 7.365E-03 5.432E-04 -1.131757 -8.089E-05 0.62 38 7.013E-03 5.175E-04 -1.131830 -7.246E-05 0.64 39 6.679E-03 4.930E-04 -1.131895 -6.492E-05 0.66 40 6.360E-03 4.697E-04 -1.131953 -5.816E-05 0.62 41 6.056E-03 4.474E-04 -1.132005 -5.212E-05 0.62 42 5.768E-03 4.262E-04 -1.132052 -4.670E-05 0.62 43 5.493E-03 4.060E-04 -1.132094 -4.186E-05 0.61 44 5.231E-03 3.867E-04 -1.132131 -3.752E-05 0.63 45 4.982E-03 3.684E-04 -1.132165 -3.363E-05 0.65 46 4.744E-03 3.509E-04 -1.132195 -3.015E-05 0.64 47 4.518E-03 3.342E-04 -1.132222 -2.704E-05 0.61 48 4.303E-03 3.183E-04 -1.132246 -2.425E-05 0.62 49 4.099E-03 3.031E-04 -1.132268 -2.175E-05 0.62 50 3.904E-03 2.887E-04 -1.132287 -1.951E-05 0.61 51 3.719E-03 2.750E-04 -1.132305 -1.750E-05 0.64 52 3.542E-03 2.619E-04 -1.132321 -1.570E-05 0.65 53 3.374E-03 2.494E-04 -1.132335 -1.409E-05 0.63 54 3.214E-03 2.375E-04 -1.132347 -1.265E-05 0.62 55 3.062E-03 2.262E-04 -1.132359 -1.135E-05 0.63 56 2.917E-03 2.154E-04 -1.132369 -1.019E-05 0.60 57 2.779E-03 2.051E-04 -1.132378 -9.151E-06 0.63 58 2.648E-03 1.953E-04 -1.132386 -8.218E-06 0.64 59 2.523E-03 1.860E-04 -1.132394 -7.381E-06 0.62 60 2.404E-03 1.771E-04 -1.132400 -6.630E-06 0.65 61 2.290E-03 1.686E-04 -1.132406 -5.956E-06 0.61 62 2.182E-03 1.606E-04 -1.132412 -5.352E-06 0.63 63 2.080E-03 1.529E-04 -1.132416 -4.809E-06 0.61 64 1.982E-03 1.456E-04 -1.132421 -4.322E-06 0.62 65 1.889E-03 1.386E-04 -1.132425 -3.885E-06 0.65 66 1.800E-03 1.320E-04 -1.132428 -3.493E-06 0.66 67 1.715E-03 1.257E-04 -1.132431 -3.141E-06 0.61 68 1.635E-03 1.197E-04 -1.132434 -2.824E-06 0.61 69 1.558E-03 1.139E-04 -1.132437 -2.540E-06 0.62 70 1.485E-03 1.085E-04 -1.132439 -2.285E-06 0.62 71 1.416E-03 1.033E-04 -1.132441 -2.055E-06 0.63 72 1.349E-03 9.835E-05 -1.132443 -1.849E-06 0.65 73 1.286E-03 9.364E-05 -1.132444 -1.664E-06 0.64 74 1.226E-03 8.915E-05 -1.132446 -1.498E-06 0.62 75 1.169E-03 8.488E-05 -1.132447 -1.348E-06 0.63 76 1.114E-03 8.081E-05 -1.132448 -1.213E-06 0.59 77 1.063E-03 7.693E-05 -1.132450 -1.093E-06 0.64 78 1.013E-03 7.324E-05 -1.132451 -9.837E-07 0.64 79 9.659E-04 6.973E-05 -1.132451 -8.859E-07 0.65 80 9.209E-04 6.639E-05 -1.132452 -7.978E-07 0.62 81 8.781E-04 6.320E-05 -1.132453 -7.186E-07 0.63 82 8.373E-04 6.017E-05 -1.132454 -6.474E-07 0.61 83 7.984E-04 5.728E-05 -1.132454 -5.833E-07 0.62 84 7.614E-04 5.453E-05 -1.132455 -5.255E-07 0.64 85 7.260E-04 5.191E-05 -1.132455 -4.736E-07 0.66 86 6.924E-04 4.942E-05 -1.132456 -4.268E-07 0.63 87 6.603E-04 4.705E-05 -1.132456 -3.847E-07 0.62 88 6.297E-04 4.479E-05 -1.132456 -3.468E-07 0.64 89 6.006E-04 4.264E-05 -1.132457 -3.127E-07 0.59 90 5.728E-04 4.059E-05 -1.132457 -2.819E-07 0.64 91 5.463E-04 3.864E-05 -1.132457 -2.542E-07 0.64 92 5.211E-04 3.678E-05 -1.132457 -2.292E-07 0.66 93 4.970E-04 3.501E-05 -1.132458 -2.067E-07 0.62 94 4.741E-04 3.333E-05 -1.132458 -1.865E-07 0.61 95 4.522E-04 3.173E-05 -1.132458 -1.682E-07 0.62 96 4.314E-04 3.020E-05 -1.132458 -1.518E-07 0.62 97 4.115E-04 2.875E-05 -1.132458 -1.369E-07 0.64 98 3.925E-04 2.737E-05 -1.132458 -1.235E-07 0.65 99 3.744E-04 2.605E-05 -1.132458 -1.115E-07 0.64 100 3.572E-04 2.480E-05 -1.132459 -1.006E-07 0.61 101 3.408E-04 2.360E-05 -1.132459 -9.081E-08 0.63 102 3.251E-04 2.247E-05 -1.132459 -8.197E-08 0.61 103 3.102E-04 2.139E-05 -1.132459 -7.400E-08 0.62 104 2.959E-04 2.036E-05 -1.132459 -6.680E-08 0.65 105 2.823E-04 1.938E-05 -1.132459 -6.032E-08 0.66 106 2.694E-04 1.844E-05 -1.132459 -5.446E-08 0.61 107 2.570E-04 1.756E-05 -1.132459 -4.918E-08 0.63 108 2.452E-04 1.671E-05 -1.132459 -4.441E-08 0.62 109 2.340E-04 1.591E-05 -1.132459 -4.011E-08 0.61 110 2.232E-04 1.514E-05 -1.132459 -3.623E-08 0.63 111 2.130E-04 1.441E-05 -1.132459 -3.273E-08 0.66 112 2.033E-04 1.372E-05 -1.132459 -2.956E-08 0.65 113 1.939E-04 1.305E-05 -1.132459 -2.671E-08 0.61 114 1.851E-04 1.243E-05 -1.132459 -2.413E-08 0.62 115 1.766E-04 1.183E-05 -1.132459 -2.180E-08 0.61 116 1.685E-04 1.126E-05 -1.132459 -1.970E-08 0.62 117 1.608E-04 1.071E-05 -1.132459 -1.780E-08 0.65 118 1.535E-04 1.020E-05 -1.132459 -1.609E-08 0.66 119 1.465E-04 9.706E-06 -1.132459 -1.454E-08 0.62 120 1.398E-04 9.238E-06 -1.132459 -1.314E-08 0.62 121 1.334E-04 8.793E-06 -1.132459 -1.188E-08 0.62 122 1.273E-04 8.369E-06 -1.132459 -1.074E-08 0.62 123 1.215E-04 7.965E-06 -1.132459 -9.709E-09 0.63 124 1.159E-04 7.581E-06 -1.132459 -8.777E-09 0.66 125 1.106E-04 7.215E-06 -1.132459 -7.936E-09 0.64 126 1.056E-04 6.867E-06 -1.132459 -7.175E-09 0.62 127 1.008E-04 6.536E-06 -1.132459 -6.488E-09 0.62 128 9.618E-05 6.221E-06 -1.132459 -5.867E-09 0.61 129 9.180E-05 5.921E-06 -1.132459 -5.306E-09 0.63 130 8.761E-05 5.635E-06 -1.132459 -4.799E-09 0.64 131 8.362E-05 5.363E-06 -1.132459 -4.340E-09 0.65 132 7.981E-05 5.104E-06 -1.132459 -3.926E-09 0.63 133 7.618E-05 4.858E-06 -1.132459 -3.551E-09 0.62 134 7.271E-05 4.624E-06 -1.132459 -3.212E-09 0.61 135 6.940E-05 4.400E-06 -1.132459 -2.906E-09 0.61 136 6.624E-05 4.188E-06 -1.132460 -2.629E-09 0.63 137 6.323E-05 3.986E-06 -1.132460 -2.379E-09 0.66 138 6.035E-05 3.793E-06 -1.132460 -2.152E-09 0.64 139 5.760E-05 3.610E-06 -1.132460 -1.947E-09 0.62 140 5.498E-05 3.436E-06 -1.132460 -1.762E-09 0.64 141 5.248E-05 3.270E-06 -1.132460 -1.595E-09 0.61 142 5.010E-05 3.112E-06 -1.132460 -1.443E-09 0.62 143 4.782E-05 2.962E-06 -1.132460 -1.306E-09 0.64 144 4.565E-05 2.819E-06 -1.132460 -1.182E-09 0.66 145 4.357E-05 2.683E-06 -1.132460 -1.070E-09 0.63 146 4.159E-05 2.553E-06 -1.132460 -9.684E-10 0.62 147 3.970E-05 2.430E-06 -1.132460 -8.763E-10 0.62 148 3.790E-05 2.313E-06 -1.132460 -7.935E-10 0.61 149 3.618E-05 2.201E-06 -1.132460 -7.182E-10 0.63 150 3.454E-05 2.095E-06 -1.132460 -6.502E-10 0.65 151 3.297E-05 1.994E-06 -1.132460 -5.886E-10 0.64 152 3.147E-05 1.897E-06 -1.132460 -5.330E-10 0.62 153 3.004E-05 1.806E-06 -1.132460 -4.827E-10 0.64 154 2.868E-05 1.718E-06 -1.132460 -4.369E-10 0.61 155 2.738E-05 1.635E-06 -1.132460 -3.957E-10 0.62 156 2.614E-05 1.556E-06 -1.132460 -3.582E-10 0.65 157 2.495E-05 1.481E-06 -1.132460 -3.245E-10 0.65 158 2.382E-05 1.410E-06 -1.132460 -2.937E-10 0.64 159 2.274E-05 1.342E-06 -1.132460 -2.662E-10 0.62 160 2.171E-05 1.277E-06 -1.132460 -2.410E-10 0.62 161 2.072E-05 1.215E-06 -1.132460 -2.183E-10 0.61 162 1.978E-05 1.156E-06 -1.132460 -1.978E-10 0.63 163 1.889E-05 1.101E-06 -1.132460 -1.792E-10 0.65 164 1.803E-05 1.047E-06 -1.132460 -1.622E-10 0.65 165 1.721E-05 9.969E-07 -1.132460 -1.468E-10 0.62 166 1.643E-05 9.487E-07 -1.132460 -1.332E-10 0.63 167 1.569E-05 9.029E-07 -1.132460 -1.207E-10 0.60 168 1.498E-05 8.593E-07 -1.132460 -1.091E-10 0.63 169 1.430E-05 8.178E-07 -1.132460 -9.917E-11 0.64 170 1.365E-05 7.783E-07 -1.132460 -8.959E-11 0.66 171 1.303E-05 7.407E-07 -1.132460 -8.127E-11 0.63 172 1.244E-05 7.049E-07 -1.132460 -7.366E-11 0.62 173 1.188E-05 6.709E-07 -1.132460 -6.678E-11 0.63 174 1.134E-05 6.385E-07 -1.132460 -6.039E-11 0.59 175 1.083E-05 6.076E-07 -1.132460 -5.487E-11 0.64 176 1.033E-05 5.783E-07 -1.132460 -4.948E-11 0.64 177 9.867E-06 5.503E-07 -1.132460 -4.525E-11 0.67 178 9.420E-06 5.238E-07 -1.132460 -4.063E-11 0.61 179 8.993E-06 4.985E-07 -1.132460 -3.694E-11 0.63 180 8.586E-06 4.744E-07 -1.132460 -3.349E-11 0.62 181 8.197E-06 4.515E-07 -1.132460 -3.039E-11 0.62 182 7.826E-06 4.297E-07 -1.132460 -2.753E-11 0.63 183 7.472E-06 4.089E-07 -1.132460 -2.486E-11 0.63 184 7.134E-06 3.892E-07 -1.132460 -2.262E-11 0.64 185 6.811E-06 3.704E-07 -1.132460 -2.046E-11 0.62 186 6.502E-06 3.525E-07 -1.132460 -1.871E-11 0.63 187 6.208E-06 3.355E-07 -1.132460 -1.671E-11 0.62 188 5.927E-06 3.193E-07 -1.132460 -1.523E-11 0.61 189 5.659E-06 3.039E-07 -1.132460 -1.386E-11 0.64 190 5.403E-06 2.892E-07 -1.132460 -1.254E-11 0.64 191 5.158E-06 2.752E-07 -1.132460 -1.135E-11 0.65 192 4.925E-06 2.619E-07 -1.132460 -1.043E-11 0.61 193 4.702E-06 2.493E-07 -1.132460 -9.261E-12 0.63 194 4.489E-06 2.372E-07 -1.132460 -8.638E-12 0.61 195 4.286E-06 2.258E-07 -1.132460 -7.748E-12 0.62 196 4.092E-06 2.149E-07 -1.132460 -6.791E-12 0.65 197 3.907E-06 2.045E-07 -1.132460 -6.245E-12 0.66 198 3.730E-06 1.946E-07 -1.132460 -5.836E-12 0.62 199 3.561E-06 1.853E-07 -1.132460 -5.184E-12 0.62 200 3.400E-06 1.763E-07 -1.132460 -4.777E-12 0.62 201 3.246E-06 1.678E-07 -1.132460 -4.245E-12 0.61 202 3.099E-06 1.597E-07 -1.132460 -4.098E-12 0.65 203 2.959E-06 1.520E-07 -1.132460 -3.402E-12 0.65 204 2.825E-06 1.447E-07 -1.132460 -3.114E-12 0.64 205 2.697E-06 1.377E-07 -1.132460 -2.850E-12 0.62 206 2.575E-06 1.310E-07 -1.132460 -2.644E-12 0.63 207 2.459E-06 1.247E-07 -1.132460 -2.544E-12 0.59 208 2.348E-06 1.187E-07 -1.132460 -1.983E-12 0.64 209 2.241E-06 1.130E-07 -1.132460 -2.007E-12 0.64 210 2.140E-06 1.075E-07 -1.132460 -1.731E-12 0.66 211 2.043E-06 1.023E-07 -1.132460 -1.676E-12 0.62 212 1.951E-06 9.739E-08 -1.132460 -1.430E-12 0.62 213 1.863E-06 9.269E-08 -1.132460 -1.276E-12 0.62 214 1.778E-06 8.822E-08 -1.132460 -1.133E-12 0.62 215 1.698E-06 8.397E-08 -1.132460 -1.213E-12 0.64 216 1.621E-06 7.992E-08 -1.132460 -9.484E-13 0.64 217 1.548E-06 7.606E-08 -1.132460 -8.666E-13 0.64 218 1.478E-06 7.239E-08 -1.132460 -8.380E-13 0.62 219 1.411E-06 6.890E-08 -1.132460 -7.061E-13 0.64 220 1.347E-06 6.558E-08 -1.132460 -6.841E-13 0.59 221 1.286E-06 6.242E-08 -1.132460 -7.025E-13 0.63 222 1.228E-06 5.941E-08 -1.132460 -6.561E-13 0.64 223 1.172E-06 5.654E-08 -1.132460 -4.183E-13 0.67 224 1.119E-06 5.382E-08 -1.132460 -4.570E-13 0.61 225 1.069E-06 5.122E-08 -1.132460 -4.674E-13 0.62 226 1.020E-06 4.875E-08 -1.132460 -2.487E-13 0.62 227 9.742E-07 4.640E-08 -1.132460 -2.871E-13 0.61 228 9.301E-07 4.417E-08 -1.132460 -4.787E-13 0.63 229 8.881E-07 4.204E-08 -1.132460 -2.789E-13 0.65 230 8.479E-07 4.001E-08 -1.132460 -2.744E-13 0.65 231 8.095E-07 3.808E-08 -1.132460 -2.436E-13 0.61 232 7.729E-07 3.625E-08 -1.132460 -1.574E-13 0.63 233 7.380E-07 3.450E-08 -1.132460 -1.057E-13 0.61 234 7.046E-07 3.284E-08 -1.132460 -7.283E-14 0.62 235 6.727E-07 3.126E-08 -1.132460 -2.391E-13 0.65 236 6.423E-07 2.975E-08 -1.132460 -1.494E-13 0.66 237 6.132E-07 2.832E-08 -1.132460 -9.637E-14 0.61 238 5.855E-07 2.695E-08 -1.132460 -1.261E-13 0.63 239 5.590E-07 2.566E-08 -1.132460 -3.322E-13 0.63 240 5.337E-07 2.442E-08 -1.132460 1.212E-13 0.61 241 5.096E-07 2.324E-08 -1.132460 -1.945E-13 0.63 242 4.865E-07 2.213E-08 -1.132460 -4.885E-14 0.65 243 4.645E-07 2.106E-08 -1.132460 -7.616E-14 0.65 244 4.435E-07 2.005E-08 -1.132460 -1.841E-13 0.62 245 4.234E-07 1.908E-08 -1.132460 5.418E-14 0.62 246 4.043E-07 1.816E-08 -1.132460 1.168E-13 0.61 247 3.860E-07 1.729E-08 -1.132460 -2.045E-13 0.62 248 3.685E-07 1.646E-08 -1.132460 -2.531E-14 0.65 249 3.519E-07 1.566E-08 -1.132460 -2.529E-13 0.66 250 3.359E-07 1.491E-08 -1.132460 1.428E-13 0.62 251 3.207E-07 1.419E-08 -1.132460 4.285E-14 0.63 252 3.062E-07 1.351E-08 -1.132460 -6.706E-14 0.62 253 2.924E-07 1.286E-08 -1.132460 1.732E-14 0.61 254 2.792E-07 1.224E-08 -1.132460 -3.508E-14 0.64 255 2.665E-07 1.165E-08 -1.132460 -4.818E-14 0.65 256 2.545E-07 1.109E-08 -1.132460 5.262E-14 0.65 257 2.430E-07 1.056E-08 -1.132460 -7.772E-14 0.61 258 2.320E-07 1.005E-08 -1.132460 -4.441E-16 0.63 259 2.215E-07 9.567E-09 -1.132460 -9.326E-14 0.61 260 2.114E-07 9.107E-09 -1.132460 1.510E-14 0.62 261 2.019E-07 8.669E-09 -1.132460 -1.155E-14 0.64 262 1.927E-07 8.252E-09 -1.132460 0.000E+00 0.66 263 1.840E-07 7.855E-09 -1.132460 -4.552E-14 0.62 264 1.757E-07 7.478E-09 -1.132460 -8.460E-14 0.63 265 1.677E-07 7.118E-09 -1.132460 1.483E-13 0.61 266 1.602E-07 6.776E-09 -1.132460 -9.104E-14 0.61 267 1.529E-07 6.451E-09 -1.132460 -4.219E-14 0.63 268 1.460E-07 6.141E-09 -1.132460 8.082E-14 0.66 269 1.394E-07 5.845E-09 -1.132460 1.177E-14 0.64 270 1.331E-07 5.565E-09 -1.132460 -2.247E-13 0.61 271 1.271E-07 5.297E-09 -1.132460 1.663E-13 0.64 272 1.213E-07 5.043E-09 -1.132460 7.194E-14 0.61 273 1.158E-07 4.800E-09 -1.132460 -7.638E-14 0.62 274 1.106E-07 4.570E-09 -1.132460 4.086E-14 0.65 275 1.056E-07 4.350E-09 -1.132460 8.726E-14 0.65 276 1.008E-07 4.141E-09 -1.132460 -9.703E-14 0.62 277 9.623E-08 3.943E-09 -1.132460 2.731E-14 0.62 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 64168/ 111804 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 9.62325E-08 NORM = 3.94259E-09 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U. (K) KINETIC ENERGY = 1.09007136 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319173 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902220 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031697 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 77] PEAK MEMORY 8259465 = 66.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 556 27.68 28.02 FWFFT 278 25.87 25.84 INVFFT 279 25.58 25.50 XCENER 278 22.33 22.35 FFT-G/S 1670 14.70 14.50 S_FWFFT 279 13.44 13.32 RHOOFR 277 9.94 9.97 VOFRHOB 278 9.11 9.16 VPSI 279 8.60 8.58 VOFRHOA 278 6.72 6.60 PHASE 557 6.00 6.21 EICALC 278 4.62 4.55 ATRHO 1 0.37 0.41 ---------------------------------------------------------------- TOTAL TIME 174.96 175.00 **************************************************************** CPU TIME : 0 HOURS 2 MINUTES 56.02 SECONDS ELAPSED TIME : 0 HOURS 2 MINUTES 56.41 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:59:45 2005