PROGRAM CPMD STARTED AT: Wed Jan 5 13:13:50 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: 9-h2-bomd-20au.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: 22787 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * Born-Oppenheimer MD. * ****************************************************************************** BORN-OPPENHEIMER MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 50 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 51 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: 20.0000 TIME STEP FOR IONS: 20.0000 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 38204/ 86420 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 56388/ 142084 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 ================================================================ == FORCES INITIALIZATION == ================================================================ 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 = -1.13289604 A.U. (K) KINETIC ENERGY = 1.06555753 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49262308 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15537259 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06335722 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64247328 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.036E-08 1.616E-09 -1.132896 0.000E+00 0.57 ================================================================ == END OF FORCES INITIALIZATION == ================================================================ CPU TIME FOR INITIALIZATION: 1.20 SECONDS ================================================================ = MOLECULAR DYNAMICS SIMULATION = ================================================================ INFR GEMAX ETOT DETOT TCPU 1 8.115E-04 -1.132819 0.000E+00 0.58 2 1.069E-04 -1.132880 -6.122E-05 0.58 3 3.625E-05 -1.132881 -1.623E-06 0.58 4 1.240E-05 -1.132881 -6.141E-08 0.58 5 2.551E-06 -1.132881 -2.250E-09 0.59 6 4.782E-07 -1.132881 -5.397E-11 0.58 7 7.687E-08 -1.132881 -2.519E-12 0.59 8 1.740E-08 -1.132881 -1.341E-13 0.58 ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2805 7.5635 7.5610 3.107E-03 2.104E-05 9.395E-06 2 H 6.8373 7.5543 7.5568 -3.107E-03 -2.104E-05 -9.395E-06 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13288149 A.U. (K) KINETIC ENERGY = 1.07031142 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48892247 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15873877 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.07025953 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64401091 A.U. NFI TEMPP EKS ECLASSIC DIS TCPU 1 47.0 -1.13288 -1.13266 0.520E-04 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.017E-04 -1.132789 0.000E+00 0.58 2 9.906E-05 -1.132840 -5.121E-05 0.58 3 2.958E-05 -1.132841 -1.359E-06 0.59 4 9.842E-06 -1.132841 -4.866E-08 0.58 5 1.987E-06 -1.132841 -1.725E-09 0.58 6 3.721E-07 -1.132841 -4.024E-11 0.59 7 7.016E-08 -1.132841 -1.808E-12 0.58 8 1.719E-08 -1.132841 -1.132E-13 0.58 2 38.9 -1.13284 -1.13266 0.195E-03 5.27 INFR GEMAX ETOT DETOT TCPU 1 4.858E-04 -1.132761 0.000E+00 0.58 2 8.429E-05 -1.132797 -3.578E-05 0.58 3 2.752E-05 -1.132798 -9.500E-07 0.58 4 8.763E-06 -1.132798 -2.893E-08 0.59 5 1.618E-06 -1.132798 -9.223E-10 0.58 6 2.645E-07 -1.132798 -2.183E-11 0.59 7 4.648E-08 -1.132798 -9.523E-13 0.58 3 30.2 -1.13280 -1.13265 0.394E-03 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.511E-04 -1.132753 0.000E+00 0.58 2 6.717E-05 -1.132777 -2.384E-05 0.58 3 2.550E-05 -1.132777 -6.393E-07 0.58 4 5.677E-06 -1.132777 -1.174E-08 0.59 5 6.656E-07 -1.132777 -3.017E-10 0.58 6 1.022E-07 -1.132777 -6.471E-12 0.58 7 2.879E-08 -1.132777 -1.519E-13 0.59 4 26.0 -1.13278 -1.13265 0.613E-03 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.307E-04 -1.132768 0.000E+00 0.58 2 6.256E-05 -1.132791 -2.255E-05 0.58 3 2.362E-05 -1.132791 -6.054E-07 0.59 4 4.633E-06 -1.132791 -1.032E-08 0.58 5 5.416E-07 -1.132791 -2.443E-10 0.59 6 7.840E-08 -1.132791 -5.481E-12 0.58 7 1.799E-08 -1.132791 -2.227E-13 0.59 5 28.8 -1.13279 -1.13265 0.834E-03 4.69 INFR GEMAX ETOT DETOT TCPU 1 4.409E-04 -1.132798 0.000E+00 0.58 2 8.104E-05 -1.132831 -3.271E-05 0.58 3 2.570E-05 -1.132832 -8.690E-07 0.59 4 7.999E-06 -1.132832 -2.692E-08 0.58 5 1.375E-06 -1.132832 -8.873E-10 0.58 6 2.097E-07 -1.132832 -2.088E-11 0.59 7 4.039E-08 -1.132832 -8.855E-13 0.58 6 36.9 -1.13283 -1.13266 0.107E-02 4.69 INFR GEMAX ETOT DETOT TCPU 1 6.810E-04 -1.132825 0.000E+00 0.58 2 9.820E-05 -1.132873 -4.824E-05 0.58 3 3.172E-05 -1.132875 -1.278E-06 0.58 4 1.087E-05 -1.132875 -4.856E-08 0.58 5 2.178E-06 -1.132875 -1.805E-09 0.59 6 3.777E-07 -1.132875 -4.432E-11 0.58 7 6.167E-08 -1.132875 -2.136E-12 0.59 8 2.089E-08 -1.132875 -9.148E-14 0.58 7 45.7 -1.13287 -1.13266 0.136E-02 5.28 INFR GEMAX ETOT DETOT TCPU 1 8.187E-04 -1.132834 0.000E+00 0.58 2 1.040E-04 -1.132895 -6.010E-05 0.58 3 3.137E-05 -1.132896 -1.588E-06 0.59 4 1.100E-05 -1.132896 -6.316E-08 0.58 5 2.478E-06 -1.132896 -2.391E-09 0.58 6 4.889E-07 -1.132896 -5.964E-11 0.59 7 8.063E-08 -1.132896 -2.845E-12 0.58 8 2.232E-08 -1.132896 -1.454E-13 0.59 8 50.0 -1.13290 -1.13266 0.173E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 8.374E-04 -1.132821 0.000E+00 0.58 2 1.082E-04 -1.132883 -6.175E-05 0.58 3 3.661E-05 -1.132884 -1.636E-06 0.59 4 1.276E-05 -1.132884 -6.548E-08 0.58 5 2.726E-06 -1.132884 -2.571E-09 0.58 6 5.201E-07 -1.132884 -6.278E-11 0.58 7 9.288E-08 -1.132884 -3.006E-12 0.59 8 2.246E-08 -1.132884 -2.951E-13 0.58 9 47.6 -1.13288 -1.13266 0.221E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.402E-04 -1.132792 0.000E+00 0.58 2 1.018E-04 -1.132844 -5.261E-05 0.58 3 3.268E-05 -1.132846 -1.403E-06 0.58 4 1.137E-05 -1.132846 -5.384E-08 0.58 5 2.420E-06 -1.132846 -2.004E-09 0.59 6 4.766E-07 -1.132846 -4.959E-11 0.58 7 8.783E-08 -1.132846 -2.334E-12 0.58 8 1.859E-08 -1.132846 -2.318E-13 0.59 10 39.8 -1.13285 -1.13266 0.278E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 5.458E-04 -1.132762 0.000E+00 0.58 2 8.768E-05 -1.132800 -3.772E-05 0.58 3 2.837E-05 -1.132801 -1.011E-06 0.59 4 9.244E-06 -1.132801 -3.430E-08 0.58 5 1.728E-06 -1.132801 -1.187E-09 0.58 6 2.821E-07 -1.132801 -2.970E-11 0.59 7 4.875E-08 -1.132801 -1.490E-12 0.58 11 30.7 -1.13280 -1.13266 0.341E-02 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.742E-04 -1.132747 0.000E+00 0.58 2 7.119E-05 -1.132772 -2.472E-05 0.58 3 2.566E-05 -1.132772 -6.731E-07 0.58 4 6.895E-06 -1.132772 -1.622E-08 0.59 5 9.612E-07 -1.132772 -4.820E-10 0.58 6 1.282E-07 -1.132772 -1.165E-11 0.58 7 2.691E-08 -1.132772 -4.885E-13 0.59 12 24.8 -1.13277 -1.13265 0.405E-02 4.69 INFR GEMAX ETOT DETOT TCPU 1 2.912E-04 -1.132754 0.000E+00 0.58 2 5.567E-05 -1.132774 -1.999E-05 0.58 3 2.305E-05 -1.132774 -5.501E-07 0.58 4 3.687E-06 -1.132774 -7.351E-09 0.59 5 3.704E-07 -1.132774 -1.508E-10 0.58 6 6.042E-08 -1.132774 -2.598E-12 0.58 7 2.493E-08 -1.132774 -1.152E-13 0.58 13 25.2 -1.13277 -1.13265 0.469E-02 4.68 INFR GEMAX ETOT DETOT TCPU 1 3.844E-04 -1.132779 0.000E+00 0.58 2 7.225E-05 -1.132805 -2.581E-05 0.58 3 2.787E-05 -1.132806 -7.011E-07 0.58 4 7.651E-06 -1.132806 -1.630E-08 0.58 5 1.073E-06 -1.132806 -4.749E-10 0.58 6 1.413E-07 -1.132806 -1.114E-11 0.59 7 3.780E-08 -1.132806 -4.934E-13 0.58 14 31.6 -1.13281 -1.13266 0.532E-02 4.69 INFR GEMAX ETOT DETOT TCPU 1 5.557E-04 -1.132811 0.000E+00 0.59 2 8.885E-05 -1.132850 -3.938E-05 0.57 3 2.938E-05 -1.132851 -1.054E-06 0.59 4 9.603E-06 -1.132851 -3.374E-08 0.58 5 1.764E-06 -1.132851 -1.135E-09 0.58 6 3.005E-07 -1.132851 -2.742E-11 0.59 7 5.824E-08 -1.132851 -1.303E-12 0.58 8 1.531E-08 -1.132851 -7.638E-14 0.58 15 40.9 -1.13285 -1.13266 0.596E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.364E-04 -1.132832 0.000E+00 0.58 2 1.016E-04 -1.132887 -5.401E-05 0.58 3 2.918E-05 -1.132888 -1.441E-06 0.58 4 1.010E-05 -1.132888 -5.093E-08 0.59 5 2.049E-06 -1.132888 -1.788E-09 0.58 6 3.538E-07 -1.132888 -4.485E-11 0.58 7 7.502E-08 -1.132888 -2.038E-12 0.59 8 1.987E-08 -1.132888 -2.078E-13 0.58 16 48.4 -1.13289 -1.13266 0.666E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 8.193E-04 -1.132833 0.000E+00 0.58 2 1.093E-04 -1.132895 -6.218E-05 0.58 3 3.250E-05 -1.132897 -1.649E-06 0.58 4 1.145E-05 -1.132897 -6.158E-08 0.58 5 2.485E-06 -1.132897 -2.224E-09 0.59 6 4.498E-07 -1.132897 -5.662E-11 0.58 7 7.790E-08 -1.132897 -2.602E-12 0.58 8 2.595E-08 -1.132897 -1.950E-13 0.59 17 50.1 -1.13290 -1.13266 0.746E-02 5.28 INFR GEMAX ETOT DETOT TCPU 1 7.887E-04 -1.132811 0.000E+00 0.58 2 1.066E-04 -1.132871 -5.936E-05 0.59 3 3.307E-05 -1.132872 -1.574E-06 0.58 4 1.186E-05 -1.132872 -5.776E-08 0.58 5 2.655E-06 -1.132872 -2.049E-09 0.59 6 5.458E-07 -1.132872 -4.774E-11 0.58 7 9.399E-08 -1.132872 -2.342E-12 0.58 8 2.185E-08 -1.132872 -1.272E-13 0.59 18 45.2 -1.13287 -1.13266 0.836E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 6.431E-04 -1.132781 0.000E+00 0.58 2 9.618E-05 -1.132827 -4.681E-05 0.58 3 2.670E-05 -1.132829 -1.241E-06 0.59 4 9.122E-06 -1.132829 -4.234E-08 0.58 5 1.834E-06 -1.132829 -1.441E-09 0.59 6 3.324E-07 -1.132829 -3.463E-11 0.58 7 5.699E-08 -1.132829 -1.572E-12 0.58 8 1.239E-08 -1.132829 -1.785E-13 0.59 19 36.3 -1.13283 -1.13266 0.936E-02 5.27 INFR GEMAX ETOT DETOT TCPU 1 4.246E-04 -1.132758 0.000E+00 0.59 2 7.962E-05 -1.132790 -3.153E-05 0.58 3 2.756E-05 -1.132790 -8.382E-07 0.58 4 8.505E-06 -1.132790 -2.291E-08 0.58 5 1.389E-06 -1.132790 -7.043E-10 0.59 6 2.186E-07 -1.132790 -1.616E-11 0.58 7 4.116E-08 -1.132790 -7.023E-13 0.58 20 28.6 -1.13279 -1.13265 0.104E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.246E-04 -1.132757 0.000E+00 0.58 2 6.087E-05 -1.132780 -2.248E-05 0.58 3 2.710E-05 -1.132780 -6.053E-07 0.58 4 4.976E-06 -1.132780 -8.824E-09 0.59 5 5.071E-07 -1.132780 -1.944E-10 0.58 6 7.455E-08 -1.132780 -3.825E-12 0.58 7 1.314E-08 -1.132780 -5.018E-14 0.59 21 26.6 -1.13278 -1.13265 0.115E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.638E-04 -1.132779 0.000E+00 0.58 2 6.829E-05 -1.132804 -2.516E-05 0.58 3 2.468E-05 -1.132805 -6.732E-07 0.59 4 5.888E-06 -1.132805 -1.490E-08 0.58 5 7.569E-07 -1.132805 -4.207E-10 0.59 6 1.100E-07 -1.132805 -9.674E-12 0.58 7 2.279E-08 -1.132805 -2.893E-13 0.58 22 31.5 -1.13280 -1.13266 0.126E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 5.271E-04 -1.132810 0.000E+00 0.58 2 8.828E-05 -1.132848 -3.797E-05 0.58 3 2.929E-05 -1.132849 -1.008E-06 0.58 4 9.548E-06 -1.132849 -3.473E-08 0.59 5 1.719E-06 -1.132849 -1.217E-09 0.58 6 2.593E-07 -1.132849 -2.990E-11 0.59 7 4.428E-08 -1.132849 -1.342E-12 0.58 23 40.5 -1.13285 -1.13266 0.138E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 7.376E-04 -1.132833 0.000E+00 0.59 2 1.013E-04 -1.132886 -5.332E-05 0.58 3 3.597E-05 -1.132888 -1.411E-06 0.58 4 1.247E-05 -1.132888 -5.503E-08 0.59 5 2.517E-06 -1.132888 -2.123E-09 0.58 6 4.297E-07 -1.132888 -5.347E-11 0.58 7 7.417E-08 -1.132888 -2.473E-12 0.59 8 2.335E-08 -1.132888 -1.497E-13 0.58 24 48.3 -1.13289 -1.13266 0.151E-01 5.28 INFR GEMAX ETOT DETOT TCPU 1 8.381E-04 -1.132835 0.000E+00 0.59 2 1.075E-04 -1.132897 -6.240E-05 0.58 3 3.232E-05 -1.132899 -1.653E-06 0.58 4 1.101E-05 -1.132899 -6.662E-08 0.59 5 2.379E-06 -1.132899 -2.549E-09 0.58 6 4.240E-07 -1.132899 -6.403E-11 0.58 7 7.310E-08 -1.132899 -2.910E-12 0.59 8 2.018E-08 -1.132899 -2.705E-13 0.58 25 50.6 -1.13290 -1.13266 0.165E-01 5.28 INFR GEMAX ETOT DETOT TCPU 1 8.186E-04 -1.132815 0.000E+00 0.58 2 1.067E-04 -1.132875 -6.038E-05 0.59 3 3.289E-05 -1.132877 -1.602E-06 0.58 4 1.091E-05 -1.132877 -6.442E-08 0.58 5 2.297E-06 -1.132877 -2.522E-09 0.59 6 4.197E-07 -1.132877 -6.242E-11 0.58 7 7.742E-08 -1.132877 -3.006E-12 0.58 8 2.335E-08 -1.132877 -1.334E-13 0.59 26 46.2 -1.13288 -1.13266 0.180E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 6.877E-04 -1.132784 0.000E+00 0.58 2 9.792E-05 -1.132833 -4.867E-05 0.58 3 3.124E-05 -1.132834 -1.296E-06 0.59 4 1.031E-05 -1.132834 -4.869E-08 0.58 5 1.952E-06 -1.132834 -1.842E-09 0.58 6 3.275E-07 -1.132834 -4.522E-11 0.58 7 6.196E-08 -1.132834 -2.099E-12 0.59 8 1.371E-08 -1.132834 -1.137E-13 0.58 27 37.4 -1.13283 -1.13266 0.195E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 4.681E-04 -1.132758 0.000E+00 0.58 2 8.191E-05 -1.132791 -3.353E-05 0.58 3 2.628E-05 -1.132792 -9.028E-07 0.58 4 8.024E-06 -1.132792 -2.852E-08 0.58 5 1.388E-06 -1.132792 -9.573E-10 0.59 6 2.082E-07 -1.132792 -2.386E-11 0.58 7 4.287E-08 -1.132792 -1.145E-12 0.58 28 28.9 -1.13279 -1.13265 0.211E-01 4.68 INFR GEMAX ETOT DETOT TCPU 1 3.459E-04 -1.132749 0.000E+00 0.58 2 6.655E-05 -1.132772 -2.264E-05 0.58 3 2.458E-05 -1.132773 -6.194E-07 0.59 4 5.735E-06 -1.132773 -1.188E-08 0.58 5 6.809E-07 -1.132773 -3.164E-10 0.58 6 9.098E-08 -1.132773 -7.372E-12 0.59 7 2.246E-08 -1.132773 -2.829E-13 0.58 29 24.9 -1.13277 -1.13265 0.226E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.210E-04 -1.132763 0.000E+00 0.58 2 6.142E-05 -1.132784 -2.128E-05 0.58 3 2.523E-05 -1.132785 -5.853E-07 0.58 4 4.768E-06 -1.132785 -8.665E-09 0.58 5 5.000E-07 -1.132785 -1.979E-10 0.59 6 8.979E-08 -1.132785 -3.917E-12 0.58 7 2.821E-08 -1.132785 -1.241E-13 0.58 30 27.4 -1.13278 -1.13265 0.241E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 4.184E-04 -1.132792 0.000E+00 0.58 2 7.914E-05 -1.132822 -3.013E-05 0.58 3 2.598E-05 -1.132823 -8.121E-07 0.58 4 7.991E-06 -1.132823 -2.135E-08 0.58 5 1.287E-06 -1.132823 -6.557E-10 0.59 6 2.037E-07 -1.132823 -1.499E-11 0.58 7 4.475E-08 -1.132823 -7.252E-13 0.58 31 35.2 -1.13282 -1.13266 0.256E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 6.223E-04 -1.132822 0.000E+00 0.58 2 9.593E-05 -1.132867 -4.489E-05 0.58 3 2.541E-05 -1.132868 -1.197E-06 0.59 4 8.823E-06 -1.132868 -3.910E-08 0.58 5 1.768E-06 -1.132868 -1.324E-09 0.58 6 3.353E-07 -1.132868 -3.181E-11 0.59 7 7.149E-08 -1.132868 -1.537E-12 0.58 8 2.104E-08 -1.132868 -1.927E-13 0.59 32 44.4 -1.13287 -1.13266 0.270E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.742E-04 -1.132838 0.000E+00 0.58 2 1.062E-04 -1.132896 -5.822E-05 0.58 3 2.614E-05 -1.132898 -1.547E-06 0.59 4 9.415E-06 -1.132898 -5.517E-08 0.58 5 2.014E-06 -1.132898 -1.971E-09 0.58 6 4.045E-07 -1.132898 -4.654E-11 0.58 7 7.241E-08 -1.132898 -2.336E-12 0.59 8 1.981E-08 -1.132898 -1.725E-13 0.58 33 50.4 -1.13290 -1.13266 0.285E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 8.220E-04 -1.132831 0.000E+00 0.59 2 1.080E-04 -1.132894 -6.314E-05 0.58 3 2.783E-05 -1.132896 -1.678E-06 0.58 4 8.663E-06 -1.132896 -6.202E-08 0.58 5 2.017E-06 -1.132896 -2.170E-09 0.59 6 4.423E-07 -1.132896 -5.068E-11 0.58 7 8.469E-08 -1.132896 -2.472E-12 0.59 8 1.854E-08 -1.132896 -1.814E-13 0.58 34 50.0 -1.13290 -1.13266 0.300E-01 5.28 INFR GEMAX ETOT DETOT TCPU 1 7.539E-04 -1.132805 0.000E+00 0.58 2 1.032E-04 -1.132862 -5.677E-05 0.58 3 2.541E-05 -1.132863 -1.506E-06 0.58 4 8.467E-06 -1.132863 -5.405E-08 0.58 5 1.891E-06 -1.132863 -1.827E-09 0.59 6 3.760E-07 -1.132863 -4.491E-11 0.58 7 6.468E-08 -1.132863 -2.276E-12 0.58 8 1.946E-08 -1.132863 -1.341E-13 0.59 35 43.3 -1.13286 -1.13266 0.317E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 5.740E-04 -1.132775 0.000E+00 0.58 2 9.242E-05 -1.132817 -4.241E-05 0.58 3 2.565E-05 -1.132818 -1.126E-06 0.59 4 8.835E-06 -1.132818 -3.670E-08 0.58 5 1.701E-06 -1.132818 -1.230E-09 0.58 6 3.049E-07 -1.132818 -2.870E-11 0.59 7 5.023E-08 -1.132818 -1.371E-12 0.58 8 1.530E-08 -1.132818 -1.197E-13 0.59 36 34.2 -1.13282 -1.13266 0.335E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 3.954E-04 -1.132758 0.000E+00 0.58 2 7.434E-05 -1.132786 -2.821E-05 0.58 3 2.667E-05 -1.132787 -7.522E-07 0.59 4 7.718E-06 -1.132787 -1.703E-08 0.58 5 1.064E-06 -1.132787 -5.135E-10 0.58 6 1.375E-07 -1.132787 -1.139E-11 0.59 7 3.837E-08 -1.132787 -4.652E-13 0.58 37 28.0 -1.13279 -1.13265 0.354E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.038E-04 -1.132765 0.000E+00 0.59 2 5.764E-05 -1.132788 -2.262E-05 0.58 3 2.775E-05 -1.132788 -6.087E-07 0.58 4 4.787E-06 -1.132788 -8.025E-09 0.59 5 4.248E-07 -1.132788 -1.695E-10 0.58 6 6.316E-08 -1.132788 -3.296E-12 0.59 7 1.102E-08 -1.132788 -8.149E-14 0.58 38 28.2 -1.13279 -1.13265 0.374E-01 4.70 INFR GEMAX ETOT DETOT TCPU 1 4.036E-04 -1.132792 0.000E+00 0.59 2 7.641E-05 -1.132821 -2.906E-05 0.58 3 2.459E-05 -1.132822 -7.750E-07 0.58 4 6.881E-06 -1.132822 -2.089E-08 0.58 5 1.054E-06 -1.132822 -6.354E-10 0.59 6 1.408E-07 -1.132822 -1.532E-11 0.58 7 2.837E-08 -1.132822 -6.080E-13 0.59 39 34.9 -1.13282 -1.13266 0.396E-01 4.70 INFR GEMAX ETOT DETOT TCPU 1 6.051E-04 -1.132822 0.000E+00 0.58 2 9.243E-05 -1.132866 -4.368E-05 0.59 3 2.669E-05 -1.132867 -1.157E-06 0.58 4 8.253E-06 -1.132867 -4.245E-08 0.58 5 1.484E-06 -1.132867 -1.574E-09 0.58 6 2.405E-07 -1.132867 -3.744E-11 0.59 7 5.262E-08 -1.132867 -1.652E-12 0.58 8 1.703E-08 -1.132867 -1.075E-13 0.58 40 44.1 -1.13287 -1.13266 0.418E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.827E-04 -1.132839 0.000E+00 0.58 2 1.035E-04 -1.132897 -5.785E-05 0.58 3 3.555E-05 -1.132898 -1.535E-06 0.59 4 1.211E-05 -1.132898 -6.134E-08 0.58 5 2.408E-06 -1.132898 -2.369E-09 0.58 6 4.105E-07 -1.132898 -5.871E-11 0.59 7 7.357E-08 -1.132898 -2.679E-12 0.58 8 1.943E-08 -1.132898 -1.386E-13 0.59 41 50.5 -1.13290 -1.13266 0.442E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 8.449E-04 -1.132833 0.000E+00 0.58 2 1.101E-04 -1.132897 -6.359E-05 0.58 3 3.273E-05 -1.132898 -1.687E-06 0.59 4 1.072E-05 -1.132898 -6.826E-08 0.58 5 2.216E-06 -1.132899 -2.646E-09 0.58 6 4.311E-07 -1.132899 -6.389E-11 0.59 7 8.081E-08 -1.132899 -2.995E-12 0.58 8 1.795E-08 -1.132899 -1.414E-13 0.58 42 50.6 -1.13290 -1.13266 0.467E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 7.881E-04 -1.132808 0.000E+00 0.58 2 1.068E-04 -1.132866 -5.801E-05 0.60 3 3.756E-05 -1.132868 -1.542E-06 0.58 4 1.250E-05 -1.132868 -6.132E-08 0.58 5 2.502E-06 -1.132868 -2.430E-09 0.59 6 4.179E-07 -1.132868 -6.165E-11 0.58 7 7.626E-08 -1.132868 -2.805E-12 0.58 8 2.151E-08 -1.132868 -1.743E-13 0.59 43 44.3 -1.13287 -1.13266 0.494E-01 5.28 INFR GEMAX ETOT DETOT TCPU 1 6.258E-04 -1.132777 0.000E+00 0.58 2 9.454E-05 -1.132821 -4.435E-05 0.58 3 2.785E-05 -1.132822 -1.185E-06 0.58 4 9.088E-06 -1.132822 -4.326E-08 0.59 5 1.698E-06 -1.132822 -1.587E-09 0.58 6 2.639E-07 -1.132822 -3.890E-11 0.58 7 4.768E-08 -1.132822 -1.898E-12 0.58 44 35.1 -1.13282 -1.13266 0.520E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 4.158E-04 -1.132755 0.000E+00 0.58 2 7.792E-05 -1.132785 -2.977E-05 0.59 3 2.506E-05 -1.132786 -8.056E-07 0.58 4 7.360E-06 -1.132786 -2.279E-08 0.58 5 1.171E-06 -1.132786 -7.226E-10 0.58 6 1.457E-07 -1.132786 -1.809E-11 0.59 7 3.583E-08 -1.132786 -7.727E-13 0.58 45 27.6 -1.13279 -1.13265 0.545E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.206E-04 -1.132754 0.000E+00 0.59 2 6.152E-05 -1.132775 -2.152E-05 0.58 3 2.467E-05 -1.132776 -5.917E-07 0.58 4 4.703E-06 -1.132776 -8.594E-09 0.59 5 4.761E-07 -1.132776 -1.991E-10 0.58 6 8.170E-08 -1.132776 -4.310E-12 0.58 7 1.242E-08 -1.132776 -1.046E-13 0.59 46 25.6 -1.13278 -1.13265 0.569E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 3.543E-04 -1.132773 0.000E+00 0.58 2 6.747E-05 -1.132797 -2.359E-05 0.59 3 2.369E-05 -1.132798 -6.452E-07 0.58 4 5.901E-06 -1.132798 -1.101E-08 0.58 5 7.287E-07 -1.132798 -2.968E-10 0.58 6 9.276E-08 -1.132798 -6.359E-12 0.59 7 3.033E-08 -1.132798 -2.789E-13 0.58 47 30.0 -1.13280 -1.13266 0.592E-01 4.69 INFR GEMAX ETOT DETOT TCPU 1 4.711E-04 -1.132805 0.000E+00 0.58 2 8.462E-05 -1.132840 -3.499E-05 0.58 3 2.053E-05 -1.132841 -9.390E-07 0.58 4 6.956E-06 -1.132841 -2.656E-08 0.59 5 1.327E-06 -1.132841 -8.236E-10 0.58 6 2.264E-07 -1.132841 -1.966E-11 0.58 7 5.450E-08 -1.132841 -9.188E-13 0.59 8 1.459E-08 -1.132841 -1.743E-13 0.58 48 38.8 -1.13284 -1.13266 0.614E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 6.810E-04 -1.132832 0.000E+00 0.58 2 9.932E-05 -1.132882 -5.014E-05 0.58 3 2.314E-05 -1.132883 -1.336E-06 0.58 4 8.578E-06 -1.132883 -4.514E-08 0.59 5 1.803E-06 -1.132883 -1.557E-09 0.58 6 3.412E-07 -1.132883 -3.771E-11 0.58 7 7.035E-08 -1.132883 -1.875E-12 0.59 8 2.016E-08 -1.132883 -1.612E-13 0.58 49 47.4 -1.13288 -1.13266 0.635E-01 5.27 INFR GEMAX ETOT DETOT TCPU 1 8.016E-04 -1.132840 0.000E+00 0.58 2 1.057E-04 -1.132902 -6.139E-05 0.59 3 2.731E-05 -1.132903 -1.631E-06 0.58 4 8.284E-06 -1.132903 -5.847E-08 0.58 5 1.882E-06 -1.132903 -2.075E-09 0.59 6 3.698E-07 -1.132903 -5.137E-11 0.58 7 7.947E-08 -1.132903 -2.427E-12 0.59 8 2.281E-08 -1.132903 -1.403E-13 0.58 50 51.5 -1.13290 -1.13266 0.656E-01 5.28 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ================================================================ = END OF MOLECULAR DYNAMICS SIMULATION = ================================================================ **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE DEVIATION -^2 IONIC TEMPERATURE 38.19 8.92 DENSITY FUNCTIONAL ENERGY -1.132838 0.439162E-04 CLASSICAL ENERGY -1.132656 0.153098E-05 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 ENERGY OF CONSTRAINTS 0.000000 0.00000 BOGOLIUBOV CORRECTION 0.000000 0.00000 ION DISPLACEMENT 0.227165E-01 0.201091E-01 CPU TIME 5.0046 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 H 8.2408 7.7896 7.6609 -3.602E-04 -1.062E-04 -7.517E-05 2 H 6.8770 7.3282 7.4570 3.602E-04 1.062E-04 7.517E-05 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.84851E-09 NORM = 7.52181E-10 NUCLEAR GRADIENT: MAX. COMPONENT = 3.60171E-04 NORM = 2.21097E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (K+E1+L+N+X) TOTAL ENERGY = -1.13290337 A.U. (K) KINETIC ENERGY = 1.06528671 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49284601 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.15517001 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06296136 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.64238270 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS XF 1507142 PSI 1507142 YF 1507142 SCR 1026981 RM1 753571 RHOE 753571 ROUT0 753571 RINP 753571 RIN0 753571 RMIX 753571 ---------------------------------------------------------------- [PEAK NUMBER 86] PEAK MEMORY 12100395 = 96.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 858 40.33 40.31 FWFFT 429 37.07 37.14 INVFFT 429 36.29 36.47 XCENER 429 33.05 32.84 FFT-G/S 2574 19.41 19.19 S_FWFFT 429 19.10 19.37 RHOOFR 429 13.27 13.40 VOFRHOB 429 12.57 12.62 VPSI 429 11.64 11.59 VOFRHOA 429 10.65 10.68 PHASE 858 8.58 8.58 EICALC 429 6.31 6.20 ODIIS 429 2.28 2.00 ---------------------------------------------------------------- TOTAL TIME 250.55 250.37 **************************************************************** CPU TIME : 0 HOURS 4 MINUTES 13.48 SECONDS ELAPSED TIME : 0 HOURS 4 MINUTES 14.58 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:18:05 2005