PROGRAM CPMD STARTED AT: Sun Jan 9 22:55:38 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 7 2005 -- 11:52:21 *** THE INPUT FILE IS: 3-h2o-cp-200au-run.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/cp-200au THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/cp-200au THE PROCESS ID IS: 32483 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Car-Parrinello MD of single water molecule * * with no thermostatting. EMASS=400au, Timestep=4au. * * record localized orbital centers during run * * for calculation of spectra. * * continuation of previous run. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES RESTART WITH OLD ACCUMULATORS RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 100000 STEPS PRINT INTERMEDIATE RESULTS EVERY 100001 STEPS STORE INTERMEDIATE RESULTS EVERY 500 STEPS STORE INTERMEDIATE RESULTS EVERY 100001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE FICTITIOUS ELECTRON MASS: 200.0000 TIME STEP FOR ELECTRONS: 2.0000 TIME STEP FOR IONS: 2.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 100 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 100 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SUBTRACT CENTER OF MASS VELOCITY EVERY 50 STEPS SUBTRACT ROTATION AROUND CENTER OF MASS EVERY 50 STEPS DIPOLE MOMENT CALCULATION STORE DIPOLE MOMENTS EVERY 1 STEPS WANNIER FUNCTION DYNAMICS FUNCTIONAL: VANDERBILT |M|^2 OPTIMISATION: JACOBI ROTATION CONVERGENCE CRITERIA: 1.0000E-08 MAXIMUM # ITERATIONS: 2000 OPTIMISATION STEP : 1.0000E-01 REFERENCE POINT [input units]: 12.50000 12.50000 12.50000 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2444/ 71636 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 12.500000 12.438489 12.500000 3 2 H 14.200000 13.038489 12.500000 3 3 H 10.800000 12.938489 12.500000 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Thu Nov 30 13:19:26 1995 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -75.023693 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.0500 -.87404 | | 2 P 1.0500 -.33186 | | 3 D 1.0500 -.33186 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.775323 | ============================================================ ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 16.0100 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 38636 308935 72 1749 6961 2 1 1 38634 309002 72 1748 6964 2 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 14904/ 80508 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 25772/ 91376 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 25.00000 CELL DIMENSION: 25.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 15625.00000 LATTICE VECTOR A1(BOHR): 25.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 25.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 25.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0400 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0400 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0400 REAL SPACE MESH: 144 144 144 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 77270 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 617937 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 38952/ 105320 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 86176/ 150796 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 91080/ 155624 kBYTES *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 2.95 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 91596/ 167176 kBYTES *** RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 96708/ 269748 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499837 12.048546 12.499996 2 H 13.907715 13.186458 12.499153 3 H 11.021725 13.111139 12.500838 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499837 12.048546 12.499996 2 H 13.907715 13.186458 12.499153 3 H 11.021725 13.111139 12.500838 **************************************************************** CPU TIME FOR INITIALIZATION: 5.38 SECONDS OPERATOR: 1 X WEIGHT/L^2= 1.0000 OPERATOR: 2 Y WEIGHT/L^2= 1.0000 OPERATOR: 3 Z WEIGHT/L^2= 1.0000 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.4998 12.0484 12.5000 -3.168E-03 -1.708E-02 2.697E-06 2 H 13.9058 13.1876 12.4992 1.156E-02 1.030E-02 -2.243E-06 3 H 11.0238 13.1122 12.5008 -8.280E-03 6.820E-03 3.013E-06 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14896933 A.U. (K) KINETIC ENERGY = 12.88945986 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.36538222 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.86881189 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.19134112 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.72279490 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.20450076 A.U. GRADIENT CORRECTION ENERGY = -0.24963614 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 20001 0.00007 528.9 -17.14897 -17.14646 -17.14638 0.687E-03 6.26 20002 0.00007 525.1 -17.14895 -17.14646 -17.14638 0.675E-03 6.12 20003 0.00007 521.1 -17.14893 -17.14646 -17.14638 0.669E-03 6.11 20004 0.00007 516.9 -17.14891 -17.14646 -17.14638 0.669E-03 6.11 20005 0.00008 512.5 -17.14889 -17.14646 -17.14638 0.674E-03 6.11 20006 0.00008 508.0 -17.14887 -17.14646 -17.14638 0.685E-03 6.11 20007 0.00008 503.5 -17.14885 -17.14646 -17.14638 0.701E-03 6.12 20008 0.00008 498.9 -17.14883 -17.14646 -17.14638 0.723E-03 6.11 20009 0.00008 494.4 -17.14881 -17.14646 -17.14638 0.749E-03 6.11 20010 0.00008 489.9 -17.14879 -17.14646 -17.14638 0.781E-03 6.11 20011 0.00008 485.5 -17.14877 -17.14646 -17.14638 0.817E-03 6.12 20012 0.00008 481.1 -17.14875 -17.14646 -17.14638 0.858E-03 6.12 20013 0.00008 476.8 -17.14873 -17.14646 -17.14638 0.903E-03 6.12 20014 0.00008 472.5 -17.14871 -17.14646 -17.14638 0.953E-03 6.11 20015 0.00008 468.3 -17.14868 -17.14646 -17.14638 0.101E-02 6.11 20016 0.00008 464.2 -17.14866 -17.14646 -17.14638 0.107E-02 6.10 20017 0.00007 460.2 -17.14864 -17.14646 -17.14638 0.113E-02 6.11 20018 0.00007 456.2 -17.14862 -17.14646 -17.14638 0.119E-02 6.11 20019 0.00007 452.4 -17.14861 -17.14646 -17.14638 0.126E-02 6.10 20020 0.00007 448.7 -17.14859 -17.14646 -17.14638 0.134E-02 6.10 20021 0.00007 445.1 -17.14857 -17.14646 -17.14638 0.141E-02 6.11 20022 0.00007 441.7 -17.14855 -17.14646 -17.14638 0.150E-02 6.12 20023 0.00007 438.5 -17.14854 -17.14646 -17.14638 0.158E-02 6.10 20024 0.00007 435.5 -17.14852 -17.14645 -17.14638 0.167E-02 6.12 20025 0.00007 432.6 -17.14851 -17.14645 -17.14638 0.176E-02 6.11 20026 0.00007 429.9 -17.14850 -17.14645 -17.14638 0.185E-02 6.11 20027 0.00007 427.4 -17.14848 -17.14645 -17.14638 0.195E-02 6.11 20028 0.00007 425.0 -17.14847 -17.14645 -17.14638 0.205E-02 6.11 20029 0.00007 422.7 -17.14846 -17.14645 -17.14638 0.215E-02 6.11 20030 0.00007 420.6 -17.14845 -17.14646 -17.14638 0.225E-02 6.10 20031 0.00007 418.7 -17.14844 -17.14646 -17.14638 0.236E-02 6.12 20032 0.00007 416.9 -17.14844 -17.14646 -17.14638 0.247E-02 6.09 20033 0.00007 415.2 -17.14843 -17.14646 -17.14638 0.258E-02 6.11 20034 0.00007 413.7 -17.14842 -17.14646 -17.14638 0.270E-02 6.12 20035 0.00007 412.3 -17.14842 -17.14646 -17.14638 0.281E-02 6.10 20036 0.00007 411.1 -17.14841 -17.14646 -17.14638 0.293E-02 6.11 20037 0.00007 410.0 -17.14841 -17.14646 -17.14638 0.306E-02 6.11 20038 0.00008 409.0 -17.14840 -17.14646 -17.14638 0.318E-02 6.10 20039 0.00008 408.2 -17.14840 -17.14646 -17.14638 0.331E-02 6.11 20040 0.00008 407.5 -17.14840 -17.14646 -17.14638 0.344E-02 6.11 20041 0.00008 406.8 -17.14839 -17.14646 -17.14638 0.357E-02 6.11 20042 0.00008 406.1 -17.14839 -17.14646 -17.14638 0.370E-02 6.12 20043 0.00008 405.4 -17.14839 -17.14646 -17.14638 0.384E-02 6.11 20044 0.00008 404.7 -17.14838 -17.14646 -17.14638 0.397E-02 6.11 20045 0.00008 403.9 -17.14838 -17.14646 -17.14638 0.411E-02 6.10 20046 0.00008 403.0 -17.14837 -17.14646 -17.14638 0.426E-02 6.12 20047 0.00008 402.0 -17.14837 -17.14646 -17.14638 0.440E-02 6.11 20048 0.00008 400.9 -17.14837 -17.14646 -17.14638 0.455E-02 6.11 20049 0.00008 399.7 -17.14836 -17.14646 -17.14638 0.470E-02 6.11 20050 0.00008 398.4 -17.14836 -17.14646 -17.14638 0.485E-02 6.11 20051 0.00008 397.1 -17.14835 -17.14646 -17.14638 0.500E-02 6.11 20052 0.00008 395.6 -17.14834 -17.14646 -17.14638 0.515E-02 6.11 20053 0.00008 394.0 -17.14834 -17.14646 -17.14638 0.531E-02 6.11 20054 0.00008 392.3 -17.14833 -17.14646 -17.14638 0.547E-02 6.12 20055 0.00008 390.4 -17.14832 -17.14646 -17.14638 0.563E-02 6.10 20056 0.00008 388.4 -17.14831 -17.14647 -17.14638 0.579E-02 6.12 20057 0.00008 386.2 -17.14830 -17.14647 -17.14638 0.595E-02 6.10 20058 0.00008 383.7 -17.14829 -17.14647 -17.14638 0.611E-02 6.11 20059 0.00008 381.0 -17.14828 -17.14647 -17.14638 0.628E-02 6.10 20060 0.00008 378.0 -17.14826 -17.14647 -17.14638 0.645E-02 6.10 20061 0.00009 374.8 -17.14825 -17.14647 -17.14638 0.662E-02 6.11 20062 0.00009 371.3 -17.14823 -17.14647 -17.14638 0.679E-02 6.11 20063 0.00009 367.5 -17.14822 -17.14647 -17.14638 0.696E-02 6.11 20064 0.00009 363.4 -17.14820 -17.14647 -17.14638 0.714E-02 6.10 20065 0.00009 359.1 -17.14818 -17.14647 -17.14638 0.731E-02 6.11 20066 0.00009 354.5 -17.14816 -17.14647 -17.14638 0.749E-02 6.11 20067 0.00009 349.7 -17.14813 -17.14647 -17.14638 0.767E-02 6.11 20068 0.00009 344.6 -17.14811 -17.14647 -17.14638 0.785E-02 6.11 20069 0.00009 339.3 -17.14808 -17.14647 -17.14638 0.802E-02 6.11 20070 0.00009 333.7 -17.14806 -17.14647 -17.14638 0.820E-02 6.11 20071 0.00009 327.8 -17.14803 -17.14647 -17.14638 0.838E-02 6.10 20072 0.00009 321.7 -17.14800 -17.14647 -17.14638 0.856E-02 6.11 20073 0.00009 315.4 -17.14797 -17.14647 -17.14638 0.875E-02 6.11 20074 0.00009 308.8 -17.14794 -17.14647 -17.14638 0.893E-02 6.11 20075 0.00009 302.1 -17.14790 -17.14647 -17.14638 0.911E-02 6.11 20076 0.00008 295.1 -17.14787 -17.14647 -17.14638 0.929E-02 6.11 20077 0.00008 287.9 -17.14783 -17.14647 -17.14638 0.947E-02 6.11 20078 0.00008 280.5 -17.14780 -17.14646 -17.14638 0.965E-02 6.11 20079 0.00008 273.0 -17.14776 -17.14646 -17.14638 0.983E-02 6.11 20080 0.00008 265.2 -17.14772 -17.14646 -17.14638 0.100E-01 6.11 20081 0.00007 257.3 -17.14768 -17.14646 -17.14638 0.102E-01 6.10 20082 0.00007 249.3 -17.14764 -17.14646 -17.14638 0.104E-01 6.11 20083 0.00007 241.1 -17.14760 -17.14645 -17.14638 0.105E-01 6.11 20084 0.00007 232.8 -17.14756 -17.14645 -17.14638 0.107E-01 6.11 20085 0.00007 224.3 -17.14752 -17.14645 -17.14638 0.109E-01 6.11 20086 0.00007 215.8 -17.14748 -17.14645 -17.14638 0.110E-01 6.11 20087 0.00007 207.2 -17.14743 -17.14645 -17.14638 0.112E-01 6.11 20088 0.00006 198.6 -17.14739 -17.14645 -17.14638 0.114E-01 6.11 20089 0.00006 189.9 -17.14735 -17.14645 -17.14638 0.115E-01 6.11 20090 0.00006 181.1 -17.14731 -17.14645 -17.14638 0.117E-01 6.11 20091 0.00006 172.4 -17.14726 -17.14644 -17.14638 0.118E-01 6.11 20092 0.00006 163.7 -17.14722 -17.14644 -17.14638 0.120E-01 6.11 20093 0.00006 155.0 -17.14718 -17.14644 -17.14638 0.121E-01 6.11 20094 0.00006 146.4 -17.14713 -17.14644 -17.14638 0.123E-01 6.11 20095 0.00005 137.9 -17.14709 -17.14644 -17.14638 0.124E-01 6.11 20096 0.00005 129.4 -17.14705 -17.14644 -17.14638 0.126E-01 6.11 20097 0.00005 121.0 -17.14701 -17.14643 -17.14638 0.127E-01 6.11 20098 0.00005 112.8 -17.14697 -17.14643 -17.14638 0.128E-01 6.12 20099 0.00005 104.8 -17.14693 -17.14643 -17.14638 0.130E-01 6.10 20100 0.00005 96.9 -17.14689 -17.14643 -17.14638 0.131E-01 6.11 20101 0.00005 89.3 -17.14685 -17.14643 -17.14638 0.132E-01 6.11 20102 0.00005 81.9 -17.14682 -17.14643 -17.14638 0.133E-01 6.11 20103 0.00004 74.7 -17.14678 -17.14643 -17.14638 0.134E-01 6.11 20104 0.00004 67.8 -17.14675 -17.14643 -17.14638 0.135E-01 6.12 20105 0.00004 61.2 -17.14672 -17.14643 -17.14638 0.136E-01 6.10 20106 0.00004 54.9 -17.14669 -17.14642 -17.14638 0.137E-01 6.11 20107 0.00004 49.0 -17.14666 -17.14642 -17.14638 0.137E-01 6.10 20108 0.00004 43.4 -17.14663 -17.14642 -17.14638 0.138E-01 6.11 20109 0.00004 38.2 -17.14660 -17.14642 -17.14638 0.139E-01 6.12 20110 0.00004 33.4 -17.14658 -17.14642 -17.14638 0.139E-01 6.10 20111 0.00004 28.9 -17.14656 -17.14642 -17.14638 0.140E-01 6.12 20112 0.00004 24.8 -17.14654 -17.14642 -17.14638 0.140E-01 6.10 20113 0.00004 21.2 -17.14652 -17.14642 -17.14638 0.141E-01 6.11 20114 0.00004 17.9 -17.14651 -17.14642 -17.14638 0.141E-01 6.12 20115 0.00004 15.1 -17.14649 -17.14642 -17.14638 0.141E-01 6.10 20116 0.00004 12.7 -17.14648 -17.14642 -17.14638 0.141E-01 6.11 20117 0.00004 10.7 -17.14647 -17.14642 -17.14638 0.141E-01 6.11 20118 0.00004 9.2 -17.14646 -17.14642 -17.14638 0.141E-01 6.11 20119 0.00004 8.2 -17.14646 -17.14642 -17.14638 0.141E-01 6.11 20120 0.00004 7.6 -17.14646 -17.14642 -17.14638 0.141E-01 6.11 20121 0.00004 7.5 -17.14646 -17.14642 -17.14638 0.141E-01 6.11 20122 0.00004 7.9 -17.14646 -17.14642 -17.14638 0.141E-01 6.11 20123 0.00004 8.8 -17.14646 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-17.14638 0.767E-02 6.16 67860 0.00009 374.1 -17.14825 -17.14647 -17.14638 0.745E-02 6.09 67861 0.00009 380.2 -17.14828 -17.14647 -17.14638 0.724E-02 6.09 67862 0.00009 386.1 -17.14831 -17.14647 -17.14638 0.702E-02 6.12 67863 0.00009 391.8 -17.14833 -17.14647 -17.14638 0.681E-02 6.12 67864 0.00009 397.3 -17.14836 -17.14647 -17.14638 0.661E-02 6.12 67865 0.00009 402.5 -17.14838 -17.14647 -17.14638 0.640E-02 6.09 67866 0.00009 407.4 -17.14840 -17.14647 -17.14638 0.620E-02 6.12 67867 0.00008 412.0 -17.14843 -17.14647 -17.14638 0.600E-02 6.12 67868 0.00008 416.3 -17.14844 -17.14647 -17.14638 0.581E-02 6.09 67869 0.00008 420.3 -17.14846 -17.14647 -17.14638 0.561E-02 6.12 67870 0.00008 423.9 -17.14848 -17.14647 -17.14638 0.543E-02 6.09 67871 0.00008 427.2 -17.14849 -17.14647 -17.14638 0.524E-02 6.12 67872 0.00008 430.2 -17.14851 -17.14647 -17.14638 0.506E-02 6.09 67873 0.00008 432.8 -17.14852 -17.14646 -17.14638 0.488E-02 6.12 67874 0.00008 435.2 -17.14853 -17.14646 -17.14638 0.471E-02 6.09 67875 0.00008 437.2 -17.14854 -17.14646 -17.14638 0.454E-02 6.12 67876 0.00008 439.0 -17.14855 -17.14646 -17.14638 0.437E-02 6.12 67877 0.00008 440.6 -17.14856 -17.14646 -17.14638 0.421E-02 6.09 67878 0.00008 441.9 -17.14856 -17.14646 -17.14638 0.405E-02 6.12 67879 0.00008 443.1 -17.14856 -17.14646 -17.14638 0.389E-02 6.09 67880 0.00007 444.0 -17.14857 -17.14646 -17.14638 0.374E-02 6.12 67881 0.00007 444.8 -17.14857 -17.14646 -17.14638 0.360E-02 6.12 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Thu Jan 13 09:17:19 2005 * * * **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 CALCULATE WANNIER FUNCTION PROJECTED DOS RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.700685E-04 0.184229E-04 IONIC TEMPERATURE 304.38 160.35 DENSITY FUNCTIONAL ENERGY -17.147900 0.778478E-03 CLASSICAL ENERGY -17.146454 0.186729E-04 CONSERVED ENERGY -17.146384 0.136961E-05 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.700487E-02 0.452301E-02 CPU TIME 6.1116 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.498298 12.053855 12.499984 2 H 13.947677 13.156191 12.498760 3 H 10.996091 13.061632 12.501089 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.08317E-04 NORM = 2.66855E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14857031 A.U. (K) KINETIC ENERGY = 12.89631772 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.36427856 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.86882273 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.19302234 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.71665725 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.20424437 A.U. GRADIENT CORRECTION ENERGY = -0.24963500 A.U. DIPOLE MOMENT X Y Z TOTAL -0.01906 0.69274 -0.00003 0.69300 atomic units -0.04845 1.76078 -0.00007 1.76144 Debye **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 8292195 VR 3069650 PSI 3069650 XF 3069650 YF 3069650 RHOE 1534825 GK 926805 VPS 617870 SCG 617870 RHOPS 617870 ---------------------------------------------------------------- [PEAK NUMBER 87] PEAK MEMORY 26402705 = 211.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 239416 40606.67 40588.85 FFT-G/S 1723790 39428.49 39438.62 OPEIGR 143646 35205.09 36857.95 GCENER 47883 32435.65 32436.01 INVFFT 191532 31110.87 31107.09 S_INVFFT 191532 19063.51 19064.46 FFTCOM 718246 16955.39 17106.83 PHASE 430948 10919.79 10929.69 XCENER 47883 10314.69 10313.37 GRADEN 47883 10119.18 10124.60 S_FWFFT 95766 9885.34 9888.13 RHOOFR 47883 7482.58 7484.30 VPSI 47883 7253.88 7259.95 VOFRHOT 47883 6058.53 6056.93 VOFRHOB 47883 4476.91 4482.07 DDIPO 47882 4389.41 4843.15 EICALC 47883 2802.07 2802.10 OVLAP 143646 1093.60 1622.07 ROTATE 239409 918.87 908.21 ---------------------------------------------------------------- TOTAL TIME 290520.52 293314.37 **************************************************************** CPU TIME : 81 HOURS 17 MINUTES 28.59 SECONDS ELAPSED TIME : 82 HOURS 21 MINUTES 48.95 SECONDS PROGRAM CPMD ENDED AT: Thu Jan 13 09:17:27 2005 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Thu Jan 13 09:17:27 2005 * * * **************************************************************** ================================================================ = COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS = = SEND/RECEIVE 724. BYTES 1098383. = = BROADCAST 126. BYTES 145042. = = GLOBAL SUMMATION 84. BYTES 1419225. = = GLOBAL MULTIPLICATION 0. BYTES 1. = = ALL TO ALL COMM 7342871. BYTES 1292830. = = PERFORMANCE TOTAL TIME = = SEND/RECEIVE 187.217 MB/S 4.249 SEC = = BROADCAST 17.710 MB/S 1.033 SEC = = GLOBAL SUMMATION 0.489 MB/S 243.146 SEC = = GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC = = ALL TO ALL COMM 477.205 MB/S 19893.097 SEC = = SYNCHRONISATION 0.350 SEC = ================================================================