PROGRAM CPMD STARTED AT: Wed Jul 13 14:04:17 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 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 *** Jul 4 2005 -- 18:22:10 *** THE INPUT FILE IS: /home/p05035/work/Flibe_4T_3.in THIS JOB RUNS ON: mpp-bt.cc.u-toky THE CURRENT DIRECTORY IS: /home/p05035 THE TEMPORARY DIRECTORY IS: /home/p05035 THE PROCESS ID IS: 120438 CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD DENSITY RESTART WITH OLD OCCUPATION NUMBERS RESTART WITH OLD KPOINTS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES RESTART WITH OLD ACCUMULATORS RESTART WITH OLD ELECTRON THERMOSTAT RESTART WITH OLD ION THERMOSTAT RESTART WITH OLD CELL THERMOSTAT RESTART FROM FILE GEOMETRY RESTART WITH LATEST RESTART FILE RESTART FINITE DIFFERENCE CALCULATION RESTART WITH OLD MD CELL RESTART WITH OLD POTENTIAL RESTART ORBITAL HARDNESS CALCULATION RESTART WITH OLD LINEAR RESPONSE VECTORS RESTART WITH OLD CONSTRAINT VALUES ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00D-06 MAXIMUM NUMBER OF STEPS: 5000 STEPS STORE REAL SPACE REPRESENTATION OF WAVEFUNCTIONS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 1000 STEPS STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 600.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE ELECTRON DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) TARGET KINETIK ENERGY(A.U.): 2.000000D-02 CHARACTERISTIC FREQUENCY(CM**-1): 10000.00 ION DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) ONE THERMOSTAT CHAIN PER DEGREE OF FREEDOM TARGET TEMPERATURE(KELVIN): 9.230000D+02 CHARACTERISTIC FREQUENCY(CM**-1): 2500.00 NOSE PARAMETERS NUMBER OF THERMOSTATS (IONS) : 3 NUMBER OF THERMOSTATS (ELECTRONS) : 3 NUMBER OF THERMOSTATS (CELL) : 3 SCALING FOR ELEC. DOF : 6.00 NUMBER OF YOSHIDA-SUZUKI STEPS : 7 NUMBER OF INTEGRATION CYCLES (NIT): 1 SUBTRACT CENTER OF MASS VELOCITY EVERY 1000 STEPS SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 ================================================================ = UNKNOWN KEYWORDS IN SECTION &CPMD = = 1000 = ================================================================ 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: 5.00000D-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 NOT AVAILABLE *** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING! XC FUNCTIONALS INCONSISTENT FOR /home/p05035/work/Li_GO_BLYP.psp !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Li 7.066630 8.886059 9.992871 3 2 Li -8.127145 1.269329 3.840868 3 3 Li 2.117249 -8.152656 1.362492 3 4 Li 0.347332 4.459375 9.783678 3 5 Li -5.352460 -6.827202 7.285272 3 6 Li -4.515689 7.936849 6.594010 3 7 Li -1.711147 -0.404968 -9.352821 3 8 Li 7.840473 -6.110051 3.536055 3 9 Li 7.613895 3.746004 0.948265 3 10 Li -4.137177 5.298792 -8.677055 3 11 Li 5.405939 1.951142 -8.395675 3 12 Li 7.202124 -0.115462 4.279851 3 13 Li 3.859954 3.751295 4.570680 3 14 Li 9.356222 -0.092597 8.777777 3 15 Li 3.194204 -0.489439 7.830647 3 16 Li 1.597385 1.649542 -1.135347 3 17 Li 7.486150 -2.897328 -8.141506 3 18 Li 8.283803 6.196789 -4.704284 3 19 Li -9.788214 -0.319931 -1.320541 3 20 Li -0.106581 -3.576117 -1.774831 3 21 Li 9.809001 -7.431725 -8.333503 3 22 Li -3.274895 -5.363042 1.879710 3 23 Li -3.177763 4.881162 2.340615 3 24 Li -8.283803 -0.733781 -7.172266 3 25 Li -3.030932 2.774496 7.053780 3 26 Li -8.498665 7.538495 1.979677 3 27 Li 4.193869 7.943463 -2.390125 3 28 Li -2.893548 -7.938361 -2.592893 3 29 Li -9.008513 8.263205 10.056555 3 30 Li 6.723834 -10.057122 5.723602 3 31 Li 1.641416 -6.392187 9.049331 3 32 Li 9.011725 -10.119105 -0.421598 3 33 F 5.552771 -0.511549 10.112113 3 34 F -3.294170 -5.862497 -5.548424 3 35 F 7.032426 3.675706 5.142700 3 36 F 9.741160 0.972642 1.376098 3 37 F -4.592034 5.056718 5.028372 3 38 F -9.151565 -1.281423 5.982495 3 39 F 1.101710 -2.386535 -4.181964 3 40 F -10.296928 -4.479973 3.840679 3 41 F -10.157466 3.110678 6.627836 3 42 F 0.160816 -2.763535 4.631529 3 43 F -3.393570 -5.846056 -9.511369 3 44 F 3.390546 -9.114904 -5.778215 3 45 F -8.264717 -10.300518 2.115926 3 46 F 9.960557 -0.294419 -8.621308 3 47 F 9.577320 -5.584707 -5.033852 3 48 F -0.682002 7.090441 2.685490 3 49 F 5.672013 9.646295 -7.945731 3 50 F 7.789828 -9.175754 3.173228 3 51 F 4.506808 -5.041222 8.504523 3 52 F 5.897835 4.102784 -6.255371 3 53 F 0.708836 4.341268 -7.708003 3 54 F 3.892836 -5.371924 2.963657 3 55 F -3.187023 -4.970546 5.267611 3 56 F -0.043464 7.443631 8.246008 3 57 F -6.799801 4.452383 -7.086661 3 58 F -10.108711 -10.128364 -9.132668 3 59 F 7.204580 7.703657 -1.872152 3 60 F -5.435608 -7.659815 1.819239 3 61 F 2.162413 -2.613869 0.781402 3 62 F 1.861947 2.265592 7.672099 3 63 F -3.479741 -0.958658 4.047604 3 64 F 0.740395 -1.774264 -7.586305 3 65 F -2.887123 2.644672 -10.211701 3 66 F 2.680387 8.837682 1.072231 3 67 F 7.188329 -7.584793 7.176801 3 68 F 2.504643 -9.030812 -9.349230 3 69 F 1.833601 10.302786 6.062997 3 70 F -1.241739 -6.410895 -0.459392 3 71 F 9.984556 5.687319 3.804018 3 72 F -5.959629 -9.956966 4.819179 3 73 F 8.141318 -3.438734 7.159605 3 74 F -10.086412 4.834108 -4.599215 3 75 F -5.511764 7.644886 10.097562 3 76 F -4.836754 -2.707788 -7.527723 3 77 F 9.749663 -7.478213 -1.528599 3 78 F -5.834529 6.723078 0.386071 3 79 F -2.950429 -1.670140 -0.154202 3 80 F 4.477517 -1.590582 3.876773 3 81 F 3.718225 7.978801 8.180435 3 82 F -8.501310 1.472286 -4.585231 3 83 F -2.225341 -2.097596 7.693263 3 84 F -5.459229 1.548819 1.359280 3 85 F -4.895902 5.225281 -2.933611 3 86 F 8.309314 -5.778593 -10.105499 3 87 F 2.667159 6.549034 4.181397 3 88 F 10.223418 -3.471238 -2.399574 3 89 F -4.643057 8.986970 -2.507099 3 90 F -1.664282 1.792594 0.905179 3 91 F 9.405922 6.676402 7.832347 3 92 F -7.816474 -5.207518 6.599301 3 93 F 4.237333 2.911312 0.977366 3 94 F 3.914378 -2.854431 -6.543176 3 95 F 1.478144 6.790919 -4.221459 3 96 F 1.632156 3.101985 -3.944992 3 97 Be 1.807145 8.637749 7.479535 3 98 Be 1.978543 -2.345150 -6.179971 3 99 Be -6.560751 -9.085236 3.071939 3 100 Be 3.742224 -9.879110 -7.429836 3 101 Be -9.301987 -3.742980 5.574692 3 102 Be -2.095706 -2.547729 5.639509 3 103 Be -4.874926 7.209683 -2.131800 3 104 Be -3.777184 -4.844502 -7.408293 3 105 Be 9.368317 4.713921 5.974180 3 106 Be 6.865186 -5.511386 8.243363 3 107 Be 1.551465 7.349900 2.718560 3 108 Be -8.240150 3.768870 -5.480205 3 109 Be -3.510355 0.390984 1.093206 3 110 Be 9.833567 -5.436553 -2.904698 3 111 Be 1.276321 4.626049 -5.210919 3 112 Be 3.043026 -2.993704 2.571917 3 113 H 0.0 0.0 0.0 3 114 H 3.779452 3.779452 -3.779452 3 115 H 2.267671 -4.535342 5.480205 3 116 H -7.558904 0.566918 0.0 3 **************************************************************** NUMBER OF STATES: 304 NUMBER OF ELECTRONS: 608.00000 CHARGE: 4.00000 ELECTRON TEMPERATURE(KELVIN): 0.0 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > LITHIUM BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > FLUORINE BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > BERYLLIUM BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > HYDROGEN BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Li 6.9410 1.2000 NO S LOCAL * * F 18.9984 1.2000 NO GOEDECKER S NONLOCAL * * P LOCAL * * Be 9.0122 1.2000 NO S LOCAL * * H 3.0160 1.2000 NO S LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 31898 255397 64 1529 6137 152 1 1 31904 255426 64 1532 6136 152 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 20.68740 CELL DIMENSION: 20.6874 1.0000 1.0000 0.0 0.0 0.0 VOLUME(OMEGA IN BOHR^3): 8853.55249 LATTICE VECTOR A1(BOHR): 20.6874 0.0 0.0 LATTICE VECTOR A2(BOHR): 0.0 20.6874 0.0 LATTICE VECTOR A3(BOHR): 0.0 0.0 20.6874 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0483 0.0 0.0 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0 0.0483 0.0 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0 0.0 0.0483 REAL SPACE MESH: 128 128 128 WAVEFUNCTION CUTOFF(RYDBERG): 90.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 360.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 63802 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 510823 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** FFTPRP| ORBITALS KEPT IN REAL SPACE 100.0 PERCENT FFTPRP| WAVEFUNCTION TAKES IN REAL SPACE 2630.609 MBYTES *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** *** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** GENERATE ATOMIC BASIS SET Li SLATER ORBITALS 1S ALPHA= 2.6906 OCCUPATION= 2.00 2S ALPHA= 0.6396 OCCUPATION= 1.00 F SLATER ORBITALS 2S ALPHA= 2.5638 OCCUPATION= 2.00 2P ALPHA= 2.5500 OCCUPATION= 5.00 Be SLATER ORBITALS 1S ALPHA= 3.6848 OCCUPATION= 2.00 2S ALPHA= 0.9560 OCCUPATION= 2.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 14.30 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 38698896 NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 1824 RV30| WARNING! NO NOSE INFORMATION RV30| WARNING! NO CONSTRAINT INFORMATION RESTART INFORMATION READ ON FILE ./RESTART.1 ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY *** PHFAC| THE NEW SIZE OF THE PROGRAM IS NOT AVAILABLE *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Li 6.031373 5.843872 11.299896 2 Li -6.353729 2.015399 7.194599 3 Li 0.373906 -8.344944 -2.947822 4 Li 0.554963 5.306603 11.210539 5 Li -4.191302 -7.270987 7.794252 6 Li -4.440238 6.959954 8.434664 7 Li -1.832061 -0.265329 -10.562772 8 Li 10.666096 -10.366057 4.887775 9 Li 8.797542 4.374096 0.528800 10 Li -4.020906 10.924633 -8.139744 11 Li 3.535071 0.968773 -6.189427 12 Li 9.416419 -1.147751 10.230986 13 Li 5.255110 3.187861 7.182956 14 Li 12.873487 2.337301 12.403385 15 Li 4.296613 -1.534455 8.776223 16 Li 1.738878 -1.616137 -1.705526 17 Li 8.472429 -0.673589 -5.889461 18 Li 9.128887 8.626883 -3.835210 19 Li -13.281286 -1.218327 -0.319305 20 Li -3.021529 -3.902213 0.300251 21 Li 12.482412 -5.411554 -8.449526 22 Li 1.696823 -7.694109 3.604320 23 Li -2.686454 8.822316 4.673938 24 Li -6.083721 -1.647937 -5.592494 25 Li -1.680614 3.593350 6.238662 26 Li -6.641903 5.333966 2.195750 27 Li 4.442819 6.973052 -3.861698 28 Li -5.712210 -8.726108 -3.280122 29 Li -9.245863 10.636047 11.058512 30 Li 5.928166 -10.100571 8.781302 31 Li 1.153717 -6.349669 9.953697 32 Li 7.120685 -9.422553 -0.570445 33 F 6.034909 -0.423235 11.955619 34 F -0.906993 -3.511523 -4.879253 35 F 9.128932 2.695216 7.897089 36 F 9.333641 1.287810 1.764993 37 F -3.739896 5.872642 4.761585 38 F -6.670977 -0.969274 8.291554 39 F 3.889753 -2.999951 -4.319999 40 F -7.516366 -3.030404 4.252109 41 F -7.201624 4.693804 9.712493 42 F 2.058749 -3.714370 4.223106 43 F -1.854892 -6.753200 -8.014051 44 F 2.173834 -11.564898 -5.323784 45 F -6.775670 -9.790175 4.073739 46 F 11.733747 -0.559249 -7.307183 47 F 14.248093 -4.981302 -4.183216 48 F 0.776386 9.296335 3.901352 49 F 6.465025 10.057715 -5.911904 50 F 7.789070 -8.503623 2.841792 51 F 5.794552 -5.176007 8.601748 52 F 5.492697 4.744072 -6.028339 53 F -1.418605 5.021871 -6.729631 54 F 6.341409 -4.449399 2.913628 55 F -1.184288 -4.904755 7.461521 56 F 0.117479 7.550290 8.467953 57 F -10.363802 5.589846 -5.317952 58 F -7.128128 -8.637353 -6.977804 59 F 8.111281 7.596930 -0.600964 60 F -4.960703 -7.324756 0.030164 61 F 4.074546 -0.724420 0.951952 62 F 3.875316 2.993282 10.415061 63 F -2.652685 -0.593086 4.693327 64 F 0.856669 -3.292313 -8.693063 65 F -2.422928 3.394751 -10.881066 66 F 3.770826 10.437457 0.824666 67 F 9.596852 -8.408340 7.398353 68 F 3.958629 -11.883457 -9.438322 69 F 2.993643 11.769290 7.493256 70 F 0.520074 -5.736074 -0.526296 71 F 10.973323 6.682103 5.929285 72 F -2.597325 -8.284434 3.999060 73 F 10.049879 -3.235300 7.598223 74 F -8.721916 4.561095 -0.667589 75 F -4.195559 10.145021 9.428392 76 F -4.446996 -2.785649 -8.524781 77 F 10.211029 -8.022562 -2.994341 78 F -3.724740 8.718493 0.546688 79 F -5.651084 -1.157847 0.133871 80 F 5.444252 -0.797402 5.561974 81 F 4.550641 7.544513 5.485934 82 F -6.525298 2.229921 -4.838789 83 F 0.942107 -0.759517 8.074576 84 F -7.198326 1.677858 3.790424 85 F -5.878129 7.264738 -3.960610 86 F 9.376060 -6.155336 -8.726390 87 F 3.486992 5.801298 0.705194 88 F 9.880987 -2.562011 -3.579020 89 F -2.966456 10.766824 -4.133850 90 F 0.499318 2.423881 3.265328 91 F 9.546009 7.609493 10.304961 92 F -7.113079 -5.703883 9.130835 93 F 6.988923 1.325697 -3.359133 94 F 2.967509 -7.198411 -7.197771 95 F -1.431188 5.911772 -2.130769 96 F 0.978249 1.472993 -3.476964 97 Be 1.984203 9.054266 6.848510 98 Be 2.398890 -4.008859 -6.466988 99 Be -4.501856 -9.093969 2.018143 100 Be 3.912060 -10.254240 -7.226552 101 Be -7.851001 -3.228615 7.172669 102 Be -0.237798 -2.193193 5.883989 103 Be -3.462990 7.977272 -2.744954 104 Be -2.246446 -3.979039 -7.303810 105 Be 10.724356 5.258056 8.403722 106 Be 8.700814 -6.010051 8.595033 107 Be 2.976058 8.206132 2.130101 108 Be -7.907661 4.971959 -3.693176 109 Be -6.304707 -0.771175 2.962019 110 Be 11.479819 -5.222530 -3.651546 111 Be -0.255038 3.889654 -4.289414 112 Be 4.536459 -2.358703 3.225352 113 H 0.597190 3.816344 1.984476 114 H 6.846576 2.969229 -4.786991 115 H 6.934000 -6.961110 3.188683 116 H -11.631941 1.025819 3.485382 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 348 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Li 6.031373 5.843872 11.299896 2 Li -6.353729 2.015399 7.194599 3 Li 0.373906 -8.344944 -2.947822 4 Li 0.554963 5.306603 11.210539 5 Li -4.191302 -7.270987 7.794252 6 Li -4.440238 6.959954 8.434664 7 Li -1.832061 -0.265329 -10.562772 8 Li 10.666096 -10.366057 4.887775 9 Li 8.797542 4.374096 0.528800 10 Li -4.020906 10.924633 -8.139744 11 Li 3.535071 0.968773 -6.189427 12 Li 9.416419 -1.147751 10.230986 13 Li 5.255110 3.187861 7.182956 14 Li 12.873487 2.337301 12.403385 15 Li 4.296613 -1.534455 8.776223 16 Li 1.738878 -1.616137 -1.705526 17 Li 8.472429 -0.673589 -5.889461 18 Li 9.128887 8.626883 -3.835210 19 Li -13.281286 -1.218327 -0.319305 20 Li -3.021529 -3.902213 0.300251 21 Li 12.482412 -5.411554 -8.449526 22 Li 1.696823 -7.694109 3.604320 23 Li -2.686454 8.822316 4.673938 24 Li -6.083721 -1.647937 -5.592494 25 Li -1.680614 3.593350 6.238662 26 Li -6.641903 5.333966 2.195750 27 Li 4.442819 6.973052 -3.861698 28 Li -5.712210 -8.726108 -3.280122 29 Li -9.245863 10.636047 11.058512 30 Li 5.928166 -10.100571 8.781302 31 Li 1.153717 -6.349669 9.953697 32 Li 7.120685 -9.422553 -0.570445 33 F 6.034909 -0.423235 11.955619 34 F -0.906993 -3.511523 -4.879253 35 F 9.128932 2.695216 7.897089 36 F 9.333641 1.287810 1.764993 37 F -3.739896 5.872642 4.761585 38 F -6.670977 -0.969274 8.291554 39 F 3.889753 -2.999951 -4.319999 40 F -7.516366 -3.030404 4.252109 41 F -7.201624 4.693804 9.712493 42 F 2.058749 -3.714370 4.223106 43 F -1.854892 -6.753200 -8.014051 44 F 2.173834 -11.564898 -5.323784 45 F -6.775670 -9.790175 4.073739 46 F 11.733747 -0.559249 -7.307183 47 F 14.248093 -4.981302 -4.183216 48 F 0.776386 9.296335 3.901352 49 F 6.465025 10.057715 -5.911904 50 F 7.789070 -8.503623 2.841792 51 F 5.794552 -5.176007 8.601748 52 F 5.492697 4.744072 -6.028339 53 F -1.418605 5.021871 -6.729631 54 F 6.341409 -4.449399 2.913628 55 F -1.184288 -4.904755 7.461521 56 F 0.117479 7.550290 8.467953 57 F -10.363802 5.589846 -5.317952 58 F -7.128128 -8.637353 -6.977804 59 F 8.111281 7.596930 -0.600964 60 F -4.960703 -7.324756 0.030164 61 F 4.074546 -0.724420 0.951952 62 F 3.875316 2.993282 10.415061 63 F -2.652685 -0.593086 4.693327 64 F 0.856669 -3.292313 -8.693063 65 F -2.422928 3.394751 -10.881066 66 F 3.770826 10.437457 0.824666 67 F 9.596852 -8.408340 7.398353 68 F 3.958629 -11.883457 -9.438322 69 F 2.993643 11.769290 7.493256 70 F 0.520074 -5.736074 -0.526296 71 F 10.973323 6.682103 5.929285 72 F -2.597325 -8.284434 3.999060 73 F 10.049879 -3.235300 7.598223 74 F -8.721916 4.561095 -0.667589 75 F -4.195559 10.145021 9.428392 76 F -4.446996 -2.785649 -8.524781 77 F 10.211029 -8.022562 -2.994341 78 F -3.724740 8.718493 0.546688 79 F -5.651084 -1.157847 0.133871 80 F 5.444252 -0.797402 5.561974 81 F 4.550641 7.544513 5.485934 82 F -6.525298 2.229921 -4.838789 83 F 0.942107 -0.759517 8.074576 84 F -7.198326 1.677858 3.790424 85 F -5.878129 7.264738 -3.960610 86 F 9.376060 -6.155336 -8.726390 87 F 3.486992 5.801298 0.705194 88 F 9.880987 -2.562011 -3.579020 89 F -2.966456 10.766824 -4.133850 90 F 0.499318 2.423881 3.265328 91 F 9.546009 7.609493 10.304961 92 F -7.113079 -5.703883 9.130835 93 F 6.988923 1.325697 -3.359133 94 F 2.967509 -7.198411 -7.197771 95 F -1.431188 5.911772 -2.130769 96 F 0.978249 1.472993 -3.476964 97 Be 1.984203 9.054266 6.848510 98 Be 2.398890 -4.008859 -6.466988 99 Be -4.501856 -9.093969 2.018143 100 Be 3.912060 -10.254240 -7.226552 101 Be -7.851001 -3.228615 7.172669 102 Be -0.237798 -2.193193 5.883989 103 Be -3.462990 7.977272 -2.744954 104 Be -2.246446 -3.979039 -7.303810 105 Be 10.724356 5.258056 8.403722 106 Be 8.700814 -6.010051 8.595033 107 Be 2.976058 8.206132 2.130101 108 Be -7.907661 4.971959 -3.693176 109 Be -6.304707 -0.771175 2.962019 110 Be 11.479819 -5.222530 -3.651546 111 Be -0.255038 3.889654 -4.289414 112 Be 4.536459 -2.358703 3.225352 113 H 0.597190 3.816344 1.984476 114 H 6.846576 2.969229 -4.786991 115 H 6.934000 -6.961110 3.188683 116 H -11.631941 1.025819 3.485382 **************************************************************** FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED CPU TIME FOR INITIALIZATION: 29.57 SECONDS KCHF140R argument 0.2458201488547167D+004 for dexp is more than 709.783. 0x0000000010ceefa4 hf_err+0x660 0x0000000010ced9c0 ppc_err+0xbc 0x0000000010cecd8c ._hf_dexp+0x124 0x000000001038ef14 _parallel_func_1_ENOSMOVE+0x8a8 0x000000001038e0f8 ENOSMOVE+0xf0 0x000000001038d904 NOSEUP+0xf4 0x000000001037b214 MDMAIN+0x1158 0x000000001037a05c MDPT+0xbe8 0x0000000010000b68 CPMD+0x4c8 0x0000000010000650 CPMD_STUTTGART+0x28 0x0000000010e02860 ._call_on_stack+0x48 0x0000000010000464 __start+0x164