PROGRAM CPMD STARTED AT: Wed Jan 5 13:09:51 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: 7-h2-md-4au-ann.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: 22777 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 with annealing * * for electrons and atoms. * ****************************************************************************** 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: 150 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 151 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 SIMULATED ANNEALING OF IONS WITH ANNERI 0.950000 SIMULATED ANNEALING OF ELECTRONS WITH ANNERE 0.980000 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: 0.29 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: 0.61 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2846 7.5598 7.5593 2.022E-03 -7.523E-04 -3.360E-04 2 H 6.8332 7.5580 7.5585 -2.022E-03 7.523E-04 3.360E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289341 A.U. (K) KINETIC ENERGY = 1.06555752 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49202908 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15603092 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06394858 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 47.0 -1.13289 -1.13267 -1.13267 0.202E-05 0.62 2 0.00000 43.2 -1.13289 -1.13268 -1.13268 0.777E-05 0.61 3 0.00001 39.2 -1.13288 -1.13270 -1.13269 0.168E-04 0.61 4 0.00001 35.5 -1.13288 -1.13271 -1.13270 0.285E-04 0.61 5 0.00002 32.2 -1.13288 -1.13273 -1.13271 0.425E-04 0.61 6 0.00002 29.3 -1.13288 -1.13274 -1.13272 0.584E-04 0.61 7 0.00002 26.8 -1.13287 -1.13274 -1.13272 0.759E-04 0.62 8 0.00002 24.6 -1.13287 -1.13275 -1.13273 0.948E-04 0.61 9 0.00002 22.6 -1.13286 -1.13275 -1.13274 0.115E-03 0.61 10 0.00001 20.8 -1.13286 -1.13276 -1.13274 0.136E-03 0.61 11 0.00001 19.1 -1.13285 -1.13276 -1.13275 0.158E-03 0.61 12 0.00001 17.4 -1.13285 -1.13276 -1.13275 0.180E-03 0.61 13 0.00001 15.9 -1.13284 -1.13277 -1.13276 0.203E-03 0.61 14 0.00001 14.5 -1.13284 -1.13277 -1.13276 0.225E-03 0.62 15 0.00001 13.2 -1.13283 -1.13277 -1.13276 0.248E-03 0.61 16 0.00001 12.0 -1.13283 -1.13277 -1.13277 0.270E-03 0.61 17 0.00001 11.0 -1.13283 -1.13278 -1.13277 0.292E-03 0.61 18 0.00001 10.2 -1.13283 -1.13278 -1.13277 0.313E-03 0.61 19 0.00001 9.5 -1.13283 -1.13278 -1.13278 0.333E-03 0.61 20 0.00001 9.0 -1.13283 -1.13278 -1.13278 0.352E-03 0.61 21 0.00001 8.6 -1.13283 -1.13279 -1.13278 0.371E-03 0.61 22 0.00001 8.4 -1.13283 -1.13279 -1.13278 0.389E-03 0.61 23 0.00001 8.3 -1.13283 -1.13279 -1.13278 0.406E-03 0.62 24 0.00001 8.3 -1.13283 -1.13279 -1.13279 0.423E-03 0.61 25 0.00001 8.5 -1.13284 -1.13279 -1.13279 0.439E-03 0.61 26 0.00001 8.7 -1.13284 -1.13280 -1.13279 0.454E-03 0.61 27 0.00001 9.0 -1.13284 -1.13280 -1.13279 0.468E-03 0.61 28 0.00001 9.3 -1.13285 -1.13280 -1.13280 0.482E-03 0.62 29 0.00001 9.6 -1.13285 -1.13281 -1.13280 0.496E-03 0.61 30 0.00001 10.0 -1.13286 -1.13281 -1.13280 0.510E-03 0.61 31 0.00001 10.3 -1.13286 -1.13281 -1.13280 0.523E-03 0.61 32 0.00001 10.6 -1.13286 -1.13281 -1.13281 0.536E-03 0.61 33 0.00001 10.9 -1.13287 -1.13282 -1.13281 0.550E-03 0.62 34 0.00001 11.2 -1.13287 -1.13282 -1.13281 0.563E-03 0.61 35 0.00001 11.3 -1.13288 -1.13282 -1.13281 0.577E-03 0.61 36 0.00001 11.5 -1.13288 -1.13282 -1.13282 0.591E-03 0.61 37 0.00001 11.5 -1.13288 -1.13283 -1.13282 0.606E-03 0.61 38 0.00001 11.4 -1.13288 -1.13283 -1.13282 0.621E-03 0.62 39 0.00001 11.3 -1.13289 -1.13283 -1.13283 0.636E-03 0.61 40 0.00001 11.1 -1.13289 -1.13284 -1.13283 0.652E-03 0.61 41 0.00001 10.9 -1.13289 -1.13284 -1.13283 0.669E-03 0.61 42 0.00001 10.5 -1.13289 -1.13284 -1.13283 0.686E-03 0.61 43 0.00001 10.1 -1.13289 -1.13284 -1.13284 0.703E-03 0.61 44 0.00001 9.6 -1.13289 -1.13285 -1.13284 0.721E-03 0.62 45 0.00001 9.1 -1.13289 -1.13285 -1.13284 0.739E-03 0.61 46 0.00001 8.6 -1.13289 -1.13285 -1.13284 0.757E-03 0.61 47 0.00001 8.0 -1.13289 -1.13285 -1.13285 0.775E-03 0.61 48 0.00001 7.4 -1.13289 -1.13285 -1.13285 0.794E-03 0.60 49 0.00001 6.7 -1.13289 -1.13286 -1.13285 0.813E-03 0.60 50 0.00001 6.1 -1.13289 -1.13286 -1.13285 0.832E-03 0.59 51 0.00001 5.5 -1.13288 -1.13286 -1.13285 0.850E-03 0.60 52 0.00000 4.9 -1.13288 -1.13286 -1.13285 0.869E-03 0.60 53 0.00000 4.3 -1.13288 -1.13286 -1.13286 0.887E-03 0.60 54 0.00000 3.8 -1.13288 -1.13286 -1.13286 0.906E-03 0.60 55 0.00000 3.3 -1.13288 -1.13286 -1.13286 0.923E-03 0.61 56 0.00000 2.8 -1.13288 -1.13286 -1.13286 0.941E-03 0.60 57 0.00000 2.4 -1.13288 -1.13286 -1.13286 0.957E-03 0.60 58 0.00000 2.0 -1.13287 -1.13286 -1.13286 0.974E-03 0.60 59 0.00000 1.7 -1.13287 -1.13286 -1.13286 0.990E-03 0.60 60 0.00000 1.4 -1.13287 -1.13286 -1.13286 0.100E-02 0.60 61 0.00000 1.2 -1.13287 -1.13286 -1.13286 0.102E-02 0.60 62 0.00000 1.1 -1.13287 -1.13287 -1.13286 0.103E-02 0.60 63 0.00000 1.0 -1.13287 -1.13287 -1.13286 0.105E-02 0.60 64 0.00000 0.9 -1.13287 -1.13287 -1.13286 0.106E-02 0.61 65 0.00000 0.9 -1.13287 -1.13287 -1.13286 0.107E-02 0.60 66 0.00000 1.0 -1.13287 -1.13287 -1.13286 0.108E-02 0.60 67 0.00000 1.0 -1.13287 -1.13287 -1.13286 0.109E-02 0.60 68 0.00000 1.1 -1.13287 -1.13287 -1.13286 0.110E-02 0.60 69 0.00000 1.3 -1.13287 -1.13287 -1.13286 0.111E-02 0.60 70 0.00000 1.4 -1.13287 -1.13287 -1.13286 0.112E-02 0.61 71 0.00000 1.6 -1.13288 -1.13287 -1.13287 0.113E-02 0.60 72 0.00000 1.7 -1.13288 -1.13287 -1.13287 0.114E-02 0.60 73 0.00000 1.9 -1.13288 -1.13287 -1.13287 0.115E-02 0.60 74 0.00000 2.1 -1.13288 -1.13287 -1.13287 0.116E-02 0.60 75 0.00000 2.2 -1.13288 -1.13287 -1.13287 0.117E-02 0.60 76 0.00000 2.4 -1.13288 -1.13287 -1.13287 0.117E-02 0.60 77 0.00000 2.5 -1.13288 -1.13287 -1.13287 0.118E-02 0.59 78 0.00000 2.7 -1.13289 -1.13287 -1.13287 0.119E-02 0.60 79 0.00000 2.9 -1.13289 -1.13287 -1.13287 0.119E-02 0.60 80 0.00000 3.0 -1.13289 -1.13287 -1.13287 0.120E-02 0.60 81 0.00000 3.1 -1.13289 -1.13287 -1.13287 0.121E-02 0.60 82 0.00000 3.1 -1.13289 -1.13288 -1.13287 0.122E-02 0.60 83 0.00000 3.2 -1.13289 -1.13288 -1.13287 0.122E-02 0.60 84 0.00000 3.2 -1.13289 -1.13288 -1.13287 0.123E-02 0.60 85 0.00000 3.1 -1.13289 -1.13288 -1.13288 0.124E-02 0.59 86 0.00000 3.0 -1.13289 -1.13288 -1.13288 0.124E-02 0.60 87 0.00000 2.9 -1.13289 -1.13288 -1.13288 0.125E-02 0.60 88 0.00000 2.7 -1.13289 -1.13288 -1.13288 0.126E-02 0.60 89 0.00000 2.6 -1.13289 -1.13288 -1.13288 0.127E-02 0.60 90 0.00000 2.4 -1.13289 -1.13288 -1.13288 0.127E-02 0.60 91 0.00000 2.2 -1.13289 -1.13288 -1.13288 0.128E-02 0.60 92 0.00000 2.0 -1.13289 -1.13288 -1.13288 0.129E-02 0.60 93 0.00000 1.9 -1.13289 -1.13288 -1.13288 0.130E-02 0.59 94 0.00000 1.7 -1.13289 -1.13288 -1.13288 0.130E-02 0.60 95 0.00000 1.5 -1.13289 -1.13288 -1.13288 0.131E-02 0.60 96 0.00000 1.3 -1.13289 -1.13288 -1.13288 0.132E-02 0.60 97 0.00000 1.2 -1.13289 -1.13289 -1.13288 0.132E-02 0.60 98 0.00000 1.0 -1.13289 -1.13289 -1.13288 0.133E-02 0.61 99 0.00000 0.9 -1.13289 -1.13289 -1.13288 0.134E-02 0.60 100 0.00000 0.7 -1.13289 -1.13289 -1.13288 0.135E-02 0.60 101 0.00000 0.6 -1.13289 -1.13289 -1.13288 0.135E-02 0.60 102 0.00000 0.5 -1.13289 -1.13289 -1.13288 0.136E-02 0.60 103 0.00000 0.4 -1.13289 -1.13289 -1.13288 0.136E-02 0.61 104 0.00000 0.3 -1.13289 -1.13289 -1.13288 0.137E-02 0.60 105 0.00000 0.2 -1.13289 -1.13289 -1.13288 0.138E-02 0.60 106 0.00000 0.2 -1.13289 -1.13289 -1.13288 0.138E-02 0.60 107 0.00000 0.1 -1.13289 -1.13289 -1.13288 0.139E-02 0.60 108 0.00000 0.1 -1.13289 -1.13289 -1.13288 0.139E-02 0.60 109 0.00000 0.1 -1.13289 -1.13289 -1.13288 0.140E-02 0.60 110 0.00000 0.1 -1.13289 -1.13289 -1.13288 0.140E-02 0.60 111 0.00000 0.1 -1.13289 -1.13289 -1.13288 0.141E-02 0.60 112 0.00000 0.2 -1.13289 -1.13289 -1.13288 0.141E-02 0.60 113 0.00000 0.2 -1.13289 -1.13289 -1.13288 0.142E-02 0.60 114 0.00000 0.3 -1.13289 -1.13289 -1.13288 0.142E-02 0.60 115 0.00000 0.4 -1.13289 -1.13289 -1.13288 0.142E-02 0.60 116 0.00000 0.5 -1.13289 -1.13289 -1.13288 0.143E-02 0.60 117 0.00000 0.5 -1.13289 -1.13289 -1.13289 0.143E-02 0.60 118 0.00000 0.6 -1.13289 -1.13289 -1.13289 0.143E-02 0.59 119 0.00000 0.7 -1.13289 -1.13289 -1.13289 0.144E-02 0.60 120 0.00000 0.8 -1.13289 -1.13289 -1.13289 0.144E-02 0.60 121 0.00000 0.8 -1.13289 -1.13289 -1.13289 0.144E-02 0.60 122 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.145E-02 0.60 123 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.145E-02 0.60 124 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.145E-02 0.59 125 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.146E-02 0.60 126 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.146E-02 0.60 127 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.146E-02 0.60 128 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.147E-02 0.60 129 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.147E-02 0.60 130 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.147E-02 0.60 131 0.00000 0.9 -1.13289 -1.13289 -1.13289 0.148E-02 0.60 132 0.00000 0.8 -1.13289 -1.13289 -1.13289 0.148E-02 0.60 133 0.00000 0.8 -1.13289 -1.13289 -1.13289 0.148E-02 0.60 134 0.00000 0.8 -1.13289 -1.13289 -1.13289 0.148E-02 0.60 135 0.00000 0.7 -1.13289 -1.13289 -1.13289 0.149E-02 0.60 136 0.00000 0.7 -1.13289 -1.13289 -1.13289 0.149E-02 0.60 137 0.00000 0.6 -1.13289 -1.13289 -1.13289 0.149E-02 0.60 138 0.00000 0.6 -1.13289 -1.13289 -1.13289 0.150E-02 0.60 139 0.00000 0.5 -1.13289 -1.13289 -1.13289 0.150E-02 0.60 140 0.00000 0.4 -1.13289 -1.13289 -1.13289 0.150E-02 0.61 141 0.00000 0.4 -1.13289 -1.13289 -1.13289 0.150E-02 0.60 142 0.00000 0.3 -1.13289 -1.13289 -1.13289 0.151E-02 0.60 143 0.00000 0.3 -1.13289 -1.13289 -1.13289 0.151E-02 0.60 144 0.00000 0.2 -1.13289 -1.13289 -1.13289 0.151E-02 0.60 145 0.00000 0.2 -1.13289 -1.13289 -1.13289 0.152E-02 0.60 146 0.00000 0.1 -1.13289 -1.13289 -1.13289 0.152E-02 0.59 147 0.00000 0.1 -1.13289 -1.13289 -1.13289 0.152E-02 0.60 148 0.00000 0.1 -1.13289 -1.13289 -1.13289 0.152E-02 0.60 149 0.00000 0.0 -1.13289 -1.13289 -1.13289 0.153E-02 0.60 150 0.00000 0.0 -1.13289 -1.13289 -1.13289 0.153E-02 0.60 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.454235E-05 0.356848E-05 IONIC TEMPERATURE 5.82 8.53 DENSITY FUNCTIONAL ENERGY -1.132879 0.190078E-04 CLASSICAL ENERGY -1.132852 0.499406E-04 CONSERVED ENERGY -1.132847 0.526392E-04 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.100579E-02 0.464356E-03 CPU TIME 0.6036 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.286199 7.594589 7.574839 2 H 6.831609 7.523219 7.542969 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 2.94322E-04 NORM = 2.23313E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289254 A.U. (K) KINETIC ENERGY = 1.06403818 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49379098 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15431103 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06116639 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64197335 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 302 14.25 14.26 FWFFT 151 13.17 13.17 INVFFT 151 12.94 12.91 XCENER 151 11.59 11.59 FFT-G/S 906 6.88 6.79 S_FWFFT 151 6.80 6.84 VOFRHOA 151 6.65 6.64 RHOOFR 151 4.58 4.67 VOFRHOB 151 4.27 4.33 VPSI 151 3.97 4.05 PHASE 302 2.98 3.00 EICALC 151 2.25 2.20 ROTATE 452 0.21 0.14 OVLAP 452 0.18 0.39 ---------------------------------------------------------------- TOTAL TIME 90.72 90.97 **************************************************************** CPU TIME : 0 HOURS 1 MINUTES 31.46 SECONDS ELAPSED TIME : 0 HOURS 1 MINUTES 41.24 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:11:32 2005