PROGRAM CPMD STARTED AT: Wed Jan 5 13:11:32 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: 8-h2-md-5au-emass.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: 22782 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * simple molecular dynamics deltat=5au (default) * * with a very high fictitious electron mass to * * stabilize the CP method. * ****************************************************************************** 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: 1200.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 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: 0.61 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2843 7.5601 7.5594 2.623E-03 -9.519E-04 -4.252E-04 2 H 6.8335 7.5577 7.5584 -2.623E-03 9.519E-04 4.252E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13289167 A.U. (K) KINETIC ENERGY = 1.06555752 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49187043 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15620662 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06410549 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 49.1 -1.13289 -1.13266 -1.13266 0.324E-05 0.61 2 0.00000 46.4 -1.13288 -1.13266 -1.13266 0.127E-04 0.61 3 0.00001 42.7 -1.13287 -1.13267 -1.13266 0.277E-04 0.61 4 0.00002 38.8 -1.13286 -1.13268 -1.13266 0.474E-04 0.62 5 0.00003 35.1 -1.13286 -1.13269 -1.13266 0.710E-04 0.59 6 0.00004 31.9 -1.13285 -1.13270 -1.13266 0.978E-04 0.60 7 0.00005 29.3 -1.13285 -1.13271 -1.13266 0.127E-03 0.60 8 0.00005 27.3 -1.13284 -1.13271 -1.13266 0.159E-03 0.60 9 0.00006 25.9 -1.13284 -1.13271 -1.13266 0.193E-03 0.60 10 0.00005 24.9 -1.13283 -1.13271 -1.13266 0.229E-03 0.60 11 0.00005 24.3 -1.13282 -1.13271 -1.13266 0.267E-03 0.60 12 0.00005 23.8 -1.13282 -1.13270 -1.13266 0.308E-03 0.60 13 0.00004 23.4 -1.13281 -1.13270 -1.13266 0.351E-03 0.60 14 0.00004 23.2 -1.13281 -1.13270 -1.13266 0.396E-03 0.60 15 0.00003 22.9 -1.13280 -1.13269 -1.13266 0.443E-03 0.60 16 0.00003 22.8 -1.13280 -1.13269 -1.13266 0.492E-03 0.60 17 0.00003 22.6 -1.13279 -1.13269 -1.13266 0.542E-03 0.60 18 0.00003 22.6 -1.13279 -1.13269 -1.13266 0.595E-03 0.60 19 0.00003 22.7 -1.13279 -1.13268 -1.13266 0.649E-03 0.60 20 0.00003 23.0 -1.13279 -1.13268 -1.13266 0.704E-03 0.60 21 0.00003 23.4 -1.13280 -1.13268 -1.13266 0.761E-03 0.60 22 0.00003 23.9 -1.13280 -1.13268 -1.13266 0.819E-03 0.60 23 0.00003 24.6 -1.13280 -1.13269 -1.13266 0.880E-03 0.60 24 0.00003 25.4 -1.13281 -1.13269 -1.13266 0.941E-03 0.60 25 0.00003 26.4 -1.13281 -1.13269 -1.13266 0.101E-02 0.61 26 0.00003 27.3 -1.13282 -1.13269 -1.13266 0.107E-02 0.60 27 0.00003 28.4 -1.13283 -1.13269 -1.13266 0.114E-02 0.59 28 0.00004 29.4 -1.13283 -1.13269 -1.13266 0.121E-02 0.61 29 0.00004 30.5 -1.13284 -1.13270 -1.13266 0.129E-02 0.59 30 0.00004 31.5 -1.13285 -1.13270 -1.13266 0.136E-02 0.61 31 0.00004 32.4 -1.13286 -1.13270 -1.13266 0.145E-02 0.60 32 0.00005 33.3 -1.13286 -1.13270 -1.13266 0.153E-02 0.60 33 0.00005 34.0 -1.13287 -1.13271 -1.13266 0.162E-02 0.60 34 0.00005 34.6 -1.13287 -1.13271 -1.13266 0.171E-02 0.60 35 0.00005 35.0 -1.13287 -1.13271 -1.13266 0.181E-02 0.60 36 0.00005 35.3 -1.13288 -1.13271 -1.13266 0.191E-02 0.60 37 0.00005 35.4 -1.13288 -1.13271 -1.13266 0.202E-02 0.60 38 0.00005 35.3 -1.13288 -1.13271 -1.13266 0.213E-02 0.60 39 0.00005 35.0 -1.13288 -1.13271 -1.13266 0.225E-02 0.60 40 0.00005 34.6 -1.13287 -1.13271 -1.13266 0.237E-02 0.60 41 0.00005 34.0 -1.13287 -1.13271 -1.13266 0.249E-02 0.60 42 0.00005 33.3 -1.13286 -1.13271 -1.13266 0.262E-02 0.60 43 0.00005 32.4 -1.13286 -1.13270 -1.13266 0.275E-02 0.60 44 0.00004 31.5 -1.13285 -1.13270 -1.13266 0.289E-02 0.61 45 0.00004 30.4 -1.13284 -1.13270 -1.13266 0.303E-02 0.60 46 0.00004 29.3 -1.13284 -1.13270 -1.13266 0.317E-02 0.60 47 0.00004 28.2 -1.13283 -1.13270 -1.13266 0.332E-02 0.60 48 0.00004 27.1 -1.13282 -1.13269 -1.13266 0.347E-02 0.60 49 0.00003 26.0 -1.13281 -1.13269 -1.13266 0.362E-02 0.60 50 0.00003 25.0 -1.13281 -1.13269 -1.13266 0.377E-02 0.60 51 0.00003 24.0 -1.13280 -1.13269 -1.13266 0.392E-02 0.61 52 0.00003 23.2 -1.13280 -1.13269 -1.13266 0.408E-02 0.60 53 0.00003 22.5 -1.13279 -1.13268 -1.13266 0.423E-02 0.60 54 0.00003 21.9 -1.13279 -1.13268 -1.13266 0.439E-02 0.60 55 0.00003 21.5 -1.13279 -1.13268 -1.13266 0.455E-02 0.60 56 0.00003 21.3 -1.13279 -1.13269 -1.13266 0.471E-02 0.60 57 0.00003 21.3 -1.13279 -1.13269 -1.13266 0.487E-02 0.60 58 0.00003 21.4 -1.13279 -1.13269 -1.13266 0.503E-02 0.60 59 0.00003 21.8 -1.13279 -1.13269 -1.13266 0.519E-02 0.60 60 0.00003 22.3 -1.13279 -1.13269 -1.13266 0.535E-02 0.60 61 0.00003 23.0 -1.13280 -1.13269 -1.13266 0.551E-02 0.60 62 0.00003 23.8 -1.13280 -1.13269 -1.13266 0.567E-02 0.60 63 0.00003 24.7 -1.13281 -1.13269 -1.13266 0.583E-02 0.60 64 0.00003 25.8 -1.13281 -1.13269 -1.13266 0.600E-02 0.61 65 0.00003 26.9 -1.13282 -1.13269 -1.13266 0.616E-02 0.61 66 0.00004 28.1 -1.13283 -1.13269 -1.13266 0.633E-02 0.60 67 0.00004 29.4 -1.13284 -1.13270 -1.13266 0.650E-02 0.60 68 0.00004 30.6 -1.13284 -1.13270 -1.13266 0.668E-02 0.60 69 0.00004 31.7 -1.13285 -1.13270 -1.13266 0.685E-02 0.60 70 0.00004 32.8 -1.13286 -1.13270 -1.13266 0.703E-02 0.60 71 0.00005 33.8 -1.13286 -1.13270 -1.13266 0.721E-02 0.60 72 0.00005 34.7 -1.13287 -1.13270 -1.13266 0.740E-02 0.60 73 0.00005 35.4 -1.13287 -1.13271 -1.13266 0.759E-02 0.60 74 0.00005 35.9 -1.13288 -1.13271 -1.13266 0.779E-02 0.60 75 0.00005 36.3 -1.13288 -1.13271 -1.13266 0.798E-02 0.60 76 0.00005 36.5 -1.13288 -1.13271 -1.13266 0.819E-02 0.59 77 0.00005 36.4 -1.13288 -1.13271 -1.13266 0.840E-02 0.60 78 0.00005 36.2 -1.13288 -1.13271 -1.13266 0.861E-02 0.60 79 0.00005 35.8 -1.13287 -1.13270 -1.13266 0.883E-02 0.60 80 0.00004 35.2 -1.13287 -1.13270 -1.13266 0.905E-02 0.60 81 0.00004 34.4 -1.13286 -1.13270 -1.13266 0.928E-02 0.60 82 0.00004 33.5 -1.13286 -1.13270 -1.13266 0.951E-02 0.60 83 0.00004 32.5 -1.13285 -1.13270 -1.13266 0.975E-02 0.61 84 0.00004 31.4 -1.13284 -1.13269 -1.13266 0.999E-02 0.60 85 0.00004 30.3 -1.13284 -1.13269 -1.13266 0.102E-01 0.60 86 0.00003 29.1 -1.13283 -1.13269 -1.13266 0.105E-01 0.60 87 0.00003 28.0 -1.13282 -1.13269 -1.13266 0.107E-01 0.60 88 0.00003 26.9 -1.13282 -1.13269 -1.13266 0.110E-01 0.61 89 0.00003 25.9 -1.13281 -1.13269 -1.13266 0.113E-01 0.60 90 0.00003 25.0 -1.13281 -1.13269 -1.13266 0.115E-01 0.61 91 0.00003 24.3 -1.13280 -1.13269 -1.13266 0.118E-01 0.60 92 0.00003 23.7 -1.13280 -1.13269 -1.13266 0.120E-01 0.61 93 0.00003 23.3 -1.13280 -1.13269 -1.13266 0.123E-01 0.60 94 0.00003 23.1 -1.13279 -1.13268 -1.13266 0.126E-01 0.60 95 0.00003 23.2 -1.13279 -1.13268 -1.13266 0.129E-01 0.60 96 0.00003 23.4 -1.13279 -1.13268 -1.13266 0.131E-01 0.60 97 0.00003 23.8 -1.13280 -1.13268 -1.13266 0.134E-01 0.60 98 0.00003 24.4 -1.13280 -1.13268 -1.13266 0.137E-01 0.60 99 0.00003 25.2 -1.13281 -1.13269 -1.13266 0.140E-01 0.61 100 0.00003 26.1 -1.13281 -1.13269 -1.13266 0.143E-01 0.61 101 0.00003 27.2 -1.13282 -1.13269 -1.13266 0.146E-01 0.60 102 0.00003 28.4 -1.13283 -1.13269 -1.13266 0.149E-01 0.60 103 0.00004 29.6 -1.13283 -1.13269 -1.13266 0.152E-01 0.60 104 0.00004 30.8 -1.13284 -1.13270 -1.13266 0.155E-01 0.60 105 0.00004 32.0 -1.13285 -1.13270 -1.13266 0.158E-01 0.60 106 0.00004 33.0 -1.13286 -1.13270 -1.13266 0.161E-01 0.61 107 0.00004 33.9 -1.13286 -1.13270 -1.13266 0.164E-01 0.60 108 0.00004 34.7 -1.13287 -1.13270 -1.13266 0.167E-01 0.60 109 0.00005 35.3 -1.13287 -1.13270 -1.13266 0.171E-01 0.60 110 0.00005 35.6 -1.13287 -1.13271 -1.13266 0.174E-01 0.60 111 0.00005 35.9 -1.13288 -1.13271 -1.13266 0.177E-01 0.60 112 0.00005 35.9 -1.13288 -1.13271 -1.13266 0.181E-01 0.60 113 0.00005 35.8 -1.13288 -1.13271 -1.13266 0.184E-01 0.59 114 0.00005 35.6 -1.13288 -1.13271 -1.13266 0.188E-01 0.60 115 0.00005 35.2 -1.13288 -1.13271 -1.13266 0.192E-01 0.60 116 0.00005 34.8 -1.13288 -1.13271 -1.13266 0.195E-01 0.60 117 0.00005 34.2 -1.13287 -1.13271 -1.13266 0.199E-01 0.60 118 0.00005 33.6 -1.13287 -1.13271 -1.13266 0.202E-01 0.60 119 0.00005 32.8 -1.13286 -1.13270 -1.13266 0.206E-01 0.60 120 0.00004 32.0 -1.13285 -1.13270 -1.13266 0.210E-01 0.59 121 0.00004 31.0 -1.13284 -1.13270 -1.13266 0.214E-01 0.60 122 0.00004 30.0 -1.13284 -1.13269 -1.13266 0.217E-01 0.60 123 0.00003 29.0 -1.13283 -1.13269 -1.13266 0.221E-01 0.60 124 0.00003 27.9 -1.13282 -1.13269 -1.13266 0.225E-01 0.59 125 0.00003 26.8 -1.13282 -1.13269 -1.13266 0.229E-01 0.60 126 0.00003 25.7 -1.13281 -1.13269 -1.13266 0.233E-01 0.60 127 0.00003 24.7 -1.13281 -1.13269 -1.13266 0.237E-01 0.60 128 0.00003 23.9 -1.13280 -1.13269 -1.13266 0.240E-01 0.60 129 0.00003 23.1 -1.13280 -1.13269 -1.13266 0.244E-01 0.60 130 0.00003 22.6 -1.13279 -1.13268 -1.13266 0.248E-01 0.60 131 0.00002 22.2 -1.13279 -1.13268 -1.13266 0.252E-01 0.60 132 0.00002 22.0 -1.13279 -1.13268 -1.13266 0.256E-01 0.61 133 0.00002 22.0 -1.13279 -1.13268 -1.13266 0.259E-01 0.60 134 0.00003 22.3 -1.13279 -1.13268 -1.13266 0.263E-01 0.60 135 0.00003 22.7 -1.13279 -1.13269 -1.13266 0.267E-01 0.60 136 0.00003 23.3 -1.13280 -1.13269 -1.13266 0.271E-01 0.60 137 0.00003 24.2 -1.13280 -1.13269 -1.13266 0.274E-01 0.61 138 0.00003 25.1 -1.13281 -1.13269 -1.13266 0.278E-01 0.60 139 0.00003 26.2 -1.13281 -1.13269 -1.13266 0.282E-01 0.60 140 0.00003 27.4 -1.13282 -1.13269 -1.13266 0.285E-01 0.61 141 0.00003 28.6 -1.13283 -1.13269 -1.13266 0.289E-01 0.60 142 0.00003 29.8 -1.13283 -1.13269 -1.13266 0.293E-01 0.60 143 0.00003 31.0 -1.13284 -1.13269 -1.13266 0.296E-01 0.60 144 0.00004 32.1 -1.13285 -1.13270 -1.13266 0.300E-01 0.60 145 0.00004 33.2 -1.13286 -1.13270 -1.13266 0.304E-01 0.60 146 0.00004 34.3 -1.13286 -1.13270 -1.13266 0.307E-01 0.60 147 0.00004 35.3 -1.13287 -1.13270 -1.13266 0.311E-01 0.60 148 0.00004 36.2 -1.13287 -1.13270 -1.13266 0.315E-01 0.60 149 0.00004 37.0 -1.13288 -1.13270 -1.13266 0.319E-01 0.60 150 0.00004 37.7 -1.13288 -1.13270 -1.13266 0.323E-01 0.60 151 0.00004 38.2 -1.13288 -1.13270 -1.13266 0.326E-01 0.61 152 0.00004 38.5 -1.13288 -1.13270 -1.13266 0.330E-01 0.60 153 0.00004 38.4 -1.13288 -1.13270 -1.13266 0.334E-01 0.60 154 0.00004 38.1 -1.13288 -1.13270 -1.13266 0.339E-01 0.60 155 0.00004 37.4 -1.13288 -1.13270 -1.13266 0.343E-01 0.60 156 0.00004 36.4 -1.13287 -1.13270 -1.13266 0.347E-01 0.61 157 0.00004 35.3 -1.13287 -1.13270 -1.13266 0.351E-01 0.60 158 0.00004 33.9 -1.13286 -1.13270 -1.13266 0.355E-01 0.60 159 0.00004 32.5 -1.13285 -1.13270 -1.13266 0.360E-01 0.60 160 0.00004 31.0 -1.13285 -1.13270 -1.13266 0.364E-01 0.60 161 0.00004 29.6 -1.13284 -1.13270 -1.13266 0.368E-01 0.60 162 0.00004 28.3 -1.13283 -1.13270 -1.13266 0.373E-01 0.60 163 0.00004 27.2 -1.13283 -1.13270 -1.13266 0.377E-01 0.59 164 0.00004 26.2 -1.13282 -1.13270 -1.13266 0.382E-01 0.60 165 0.00004 25.4 -1.13281 -1.13269 -1.13266 0.387E-01 0.60 166 0.00003 24.7 -1.13281 -1.13269 -1.13266 0.391E-01 0.60 167 0.00003 24.3 -1.13280 -1.13269 -1.13266 0.396E-01 0.60 168 0.00003 24.0 -1.13280 -1.13268 -1.13266 0.401E-01 0.60 169 0.00002 23.9 -1.13280 -1.13268 -1.13266 0.406E-01 0.60 170 0.00002 24.0 -1.13280 -1.13268 -1.13266 0.411E-01 0.60 171 0.00002 24.2 -1.13280 -1.13268 -1.13266 0.416E-01 0.60 172 0.00003 24.6 -1.13280 -1.13268 -1.13266 0.421E-01 0.60 173 0.00003 25.1 -1.13280 -1.13268 -1.13266 0.426E-01 0.60 174 0.00003 25.8 -1.13281 -1.13269 -1.13266 0.432E-01 0.60 175 0.00003 26.5 -1.13281 -1.13269 -1.13266 0.437E-01 0.60 176 0.00003 27.3 -1.13282 -1.13269 -1.13266 0.442E-01 0.60 177 0.00003 28.3 -1.13282 -1.13269 -1.13266 0.448E-01 0.60 178 0.00004 29.2 -1.13283 -1.13269 -1.13266 0.453E-01 0.60 179 0.00004 30.3 -1.13284 -1.13270 -1.13266 0.459E-01 0.60 180 0.00004 31.3 -1.13285 -1.13270 -1.13266 0.465E-01 0.60 181 0.00004 32.3 -1.13285 -1.13270 -1.13266 0.470E-01 0.61 182 0.00004 33.3 -1.13286 -1.13270 -1.13266 0.476E-01 0.60 183 0.00005 34.2 -1.13287 -1.13270 -1.13266 0.482E-01 0.60 184 0.00005 35.1 -1.13287 -1.13271 -1.13266 0.488E-01 0.60 185 0.00005 35.7 -1.13288 -1.13271 -1.13266 0.494E-01 0.61 186 0.00005 36.3 -1.13288 -1.13271 -1.13266 0.500E-01 0.60 187 0.00005 36.7 -1.13288 -1.13271 -1.13266 0.506E-01 0.61 188 0.00005 36.9 -1.13288 -1.13271 -1.13266 0.512E-01 0.60 189 0.00005 36.9 -1.13288 -1.13271 -1.13266 0.518E-01 0.60 190 0.00005 36.7 -1.13288 -1.13271 -1.13266 0.524E-01 0.61 191 0.00005 36.4 -1.13288 -1.13270 -1.13266 0.530E-01 0.60 192 0.00005 35.9 -1.13287 -1.13270 -1.13266 0.537E-01 0.60 193 0.00005 35.2 -1.13287 -1.13270 -1.13266 0.543E-01 0.60 194 0.00004 34.4 -1.13287 -1.13270 -1.13266 0.549E-01 0.60 195 0.00004 33.5 -1.13286 -1.13270 -1.13266 0.556E-01 0.60 196 0.00004 32.5 -1.13285 -1.13270 -1.13266 0.562E-01 0.61 197 0.00004 31.4 -1.13285 -1.13270 -1.13266 0.568E-01 0.60 198 0.00004 30.2 -1.13284 -1.13270 -1.13266 0.574E-01 0.60 199 0.00004 29.1 -1.13283 -1.13270 -1.13266 0.581E-01 0.60 200 0.00004 27.9 -1.13283 -1.13269 -1.13266 0.587E-01 0.60 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.373240E-04 0.940932E-05 IONIC TEMPERATURE 29.81 5.41 DENSITY FUNCTIONAL ENERGY -1.132837 0.314716E-04 CLASSICAL ENERGY -1.132695 0.945142E-05 CONSERVED ENERGY -1.132658 0.666400E-07 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.193918E-01 0.172755E-01 CPU TIME 0.6010 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.254562 7.778653 7.656173 2 H 6.863246 7.339155 7.461635 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.20149E-03 NORM = 8.00279E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13282627 A.U. (K) KINETIC ENERGY = 1.05593494 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49928498 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.14942364 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.05024451 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.63923172 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 19.08 18.92 FWFFT 201 17.49 17.44 INVFFT 201 16.96 17.10 XCENER 201 15.49 15.41 S_FWFFT 201 9.12 9.08 FFT-G/S 1206 8.89 9.02 VOFRHOA 201 8.81 8.81 RHOOFR 201 6.02 6.15 VOFRHOB 201 5.77 5.76 VPSI 201 5.33 5.34 PHASE 402 3.96 3.98 EICALC 201 2.95 2.89 OVLAP 602 0.24 0.51 ---------------------------------------------------------------- TOTAL TIME 120.11 120.41 **************************************************************** CPU TIME : 0 HOURS 2 MINUTES 1.15 SECONDS ELAPSED TIME : 0 HOURS 2 MINUTES 18.02 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:13:50 2005