co.txt

一个很好的分子动力学程序

*
*  EAM POTENTIAL FOR Co  (From S. Chen)
*
*
*  Estimated optimum time step size
*
dtime 4.0e-15
*
potential set eam  2
 POTENTIAL PAIR   1  1   501  0.000000E+00  4.330000E+00
 -1.637340E+06 -1.623727E+06 -1.610208E+06 -1.596769E+06
 -1.583412E+06 -1.570148E+06 -1.556965E+06 -1.543863E+06
 -1.530854E+06 -1.517914E+06 -1.505068E+06 -1.492302E+06
 -1.479618E+06 -1.467015E+06 -1.454494E+06 -1.442054E+06
 -1.429694E+06 -1.417416E+06 -1.405208E+06 -1.393093E+06
 -1.381058E+06 -1.369094E+06 -1.357210E+06 -1.345408E+06
 -1.333687E+06 -1.322036E+06 -1.310466E+06 -1.298966E+06
 -1.287558E+06 -1.276209E+06 -1.264952E+06 -1.253753E+06
 -1.242647E+06 -1.231599E+06 -1.220633E+06 -1.209748E+06
 -1.198932E+06 -1.188186E+06 -1.177521E+06 -1.166926E+06
 -1.156395E+06 -1.145943E+06 -1.135564E+06 -1.125254E+06
 -1.115016E+06 -1.104849E+06 -1.094753E+06 -1.084726E+06
 -1.074770E+06 -1.064883E+06 -1.055065E+06 -1.045317E+06
 -1.035637E+06 -1.026024E+06 -1.016480E+06 -1.007004E+06
 -9.975947E+05 -9.882528E+05 -9.789771E+05 -9.697675E+05
 -9.606251E+05 -9.515466E+05 -9.425343E+05 -9.335870E+05
 -9.247047E+05 -9.158861E+05 -9.071326E+05 -8.984417E+05
 -8.898146E+05 -8.812514E+05 -8.727498E+05 -8.643107E+05
 -8.559355E+05 -8.476205E+05 -8.393672E+05 -8.311765E+05
 -8.230449E+05 -8.149749E+05 -8.069653E+05 -7.990160E+05
 -7.911258E+05 -7.832960E+05 -7.755242E+05 -7.678117E+05
 -7.601583E+05 -7.525629E+05 -7.450244E+05 -7.375451E+05
 -7.301215E+05 -7.227559E+05 -7.154471E+05 -7.081941E+05
 -7.009979E+05 -6.938575E+05 -6.867727E+05 -6.797425E+05
 -6.727680E+05 -6.658480E+05 -6.589814E+05 -6.521706E+05
 -6.454118E+05 -6.387077E+05 -6.320570E+05 -6.254585E+05
 -6.189133E+05 -6.124204E+05 -6.059798E+05 -5.995901E+05
 -5.932527E+05 -5.869664E+05 -5.807311E+05 -5.745457E+05
 -5.684114E+05 -5.623269E+05 -5.562935E+05 -5.503090E+05
 -5.443731E+05 -5.384871E+05 -5.326487E+05 -5.268590E+05
 -5.211181E+05 -5.154248E+05 -5.097802E+05 -5.041820E+05
 -4.986314E+05 -4.931272E+05 -4.876694E+05 -4.822581E+05
 -4.768932E+05 -4.715735E+05 -4.663003E+05 -4.610712E+05
 -4.558872E+05 -4.507486E+05 -4.456541E+05 -4.406037E+05
 -4.355973E+05 -4.306351E+05 -4.257158E+05 -4.208394E+05
 -4.160060E+05 -4.112156E+05 -4.064680E+05 -4.017622E+05
 -3.970971E+05 -3.924749E+05 -3.878944E+05 -3.833534E+05
 -3.788543E+05 -3.743969E+05 -3.699777E+05 -3.656003E+05
 -3.612625E+05 -3.569629E+05 -3.527039E+05 -3.484844E+05
 -3.443031E+05 -3.401602E+05 -3.360567E+05 -3.319904E+05
 -3.279624E+05 -3.239714E+05 -3.200188E+05 -3.161034E+05
 -3.122238E+05 -3.083827E+05 -3.045762E+05 -3.008070E+05
 -2.970737E+05 -2.933764E+05 -2.897139E+05 -2.860874E+05
 -2.824957E+05 -2.789388E+05 -2.754167E+05 -2.719283E+05
 -2.684747E+05 -2.650548E+05 -2.616696E+05 -2.583170E+05
 -2.549968E+05 -2.517104E+05 -2.484575E+05 -2.452360E+05
 -2.420470E+05 -2.388905E+05 -2.357665E+05 -2.326726E+05
 -2.296112E+05 -2.265812E+05 -2.235814E+05 -2.206128E+05
 -2.176756E+05 -2.147675E+05 -2.118906E+05 -2.090428E+05
 -2.062251E+05 -2.034365E+05 -2.006780E+05 -1.979486E+05
 -1.952470E+05 -1.925744E+05 -1.899308E+05 -1.873150E+05
 -1.847272E+05 -1.821683E+05 -1.796361E+05 -1.771306E+05
 -1.746542E+05 -1.722032E+05 -1.697789E+05 -1.673826E+05
 -1.650117E+05 -1.626675E+05 -1.603489E+05 -1.580569E+05
 -1.557893E+05 -1.535472E+05 -1.513319E+05 -1.491397E+05
 -1.469731E+05 -1.448320E+05 -1.427141E+05 -1.406206E+05
 -1.385515E+05 -1.365067E+05 -1.344851E+05 -1.324868E+05
 -1.305116E+05 -1.285597E+05 -1.266310E+05 -1.247254E+05
 -1.228420E+05 -1.209806E+05 -1.191412E+05 -1.173239E+05
 -1.155291E+05 -1.137555E+05 -1.120034E+05 -1.102725E+05
 -1.085628E+05 -1.068738E+05 -1.052057E+05 -1.035581E+05
 -1.019309E+05 -1.003238E+05 -9.873685E+04 -9.716973E+04
 -9.562234E+04 -9.409433E+04 -9.258569E+04 -9.109633E+04
 -8.962588E+04 -8.817423E+04 -8.674127E+04 -8.532675E+04
 -8.393069E+04 -8.255261E+04 -8.119264E+04 -7.985042E+04
 -7.852596E+04 -7.721890E+04 -7.592926E+04 -7.465667E+04
 -7.340126E+04 -7.216267E+04 -7.094068E+04 -6.973528E+04
 -6.854625E+04 -6.737346E+04 -6.621670E+04 -6.507594E+04
 -6.395085E+04 -6.284143E+04 -6.174743E+04 -6.066865E+04
 -5.960518E+04 -5.855657E+04 -5.752292E+04 -5.650390E+04
 -5.549938E+04 -5.450937E+04 -5.353352E+04 -5.257183E+04
 -5.162406E+04 -5.069022E+04 -4.976995E+04 -4.886327E+04
 -4.797004E+04 -4.708993E+04 -4.622305E+04 -4.536904E+04
 -4.452792E+04 -4.369946E+04 -4.288363E+04 -4.208011E+04
 -4.128889E+04 -4.050998E+04 -3.974290E+04 -3.898777E+04
 -3.824436E+04 -3.751268E+04 -3.679236E+04 -3.608354E+04
 -3.538586E+04 -3.469920E+04 -3.402356E+04 -3.335884E+04
 -3.270479E+04 -3.206130E+04 -3.142837E+04 -3.080577E+04
 -3.019327E+04 -2.959097E+04 -2.899867E+04 -2.841610E+04
 -2.784340E+04 -2.728022E+04 -2.672655E+04 -2.618228E+04
 -2.564730E+04 -2.512148E+04 -2.460460E+04 -2.409677E+04
 -2.359765E+04 -2.310723E+04 -2.262540E+04 -2.215203E+04
 -2.168703E+04 -2.123026E+04 -2.078162E+04 -2.034098E+04
 -1.990835E+04 -1.948350E+04 -1.906631E+04 -1.865677E+04
 -1.825466E+04 -1.786010E+04 -1.747273E+04 -1.709255E+04
 -1.671946E+04 -1.635332E+04 -1.599415E+04 -1.564171E+04
 -1.529589E+04 -1.495679E+04 -1.462420E+04 -1.429787E+04
 -1.397793E+04 -1.366425E+04 -1.335660E+04 -1.305499E+04
 -1.275942E+04 -1.246964E+04 -1.218556E+04 -1.190716E+04
 -1.163433E+04 -1.136699E+04 -1.110505E+04 -1.084843E+04
 -1.059703E+04 -1.035077E+04 -1.010958E+04 -9.873349E+03
 -9.642017E+03 -9.415490E+03 -9.193687E+03 -8.976537E+03
 -8.763971E+03 -8.555873E+03 -8.352196E+03 -8.152860E+03
 -7.957771E+03 -7.766871E+03 -7.580079E+03 -7.397314E+03
 -7.218518E+03 -7.043622E+03 -6.872531E+03 -6.705178E+03
 -6.541515E+03 -6.381461E+03 -6.224934E+03 -6.071889E+03
 -5.922233E+03 -5.775931E+03 -5.632890E+03 -5.493063E+03
 -5.356381E+03 -5.222774E+03 -5.092196E+03 -4.964566E+03
 -4.839838E+03 -4.717940E+03 -4.598816E+03 -4.482420E+03
 -4.368692E+03 -4.257552E+03 -4.148977E+03 -4.042886E+03
 -3.939231E+03 -3.837979E+03 -3.739036E+03 -3.642391E+03
 -3.547974E+03 -3.455727E+03 -3.365615E+03 -3.277581E+03
 -3.191577E+03 -3.107558E+03 -3.025477E+03 -2.945299E+03
 -2.866955E+03 -2.790421E+03 -2.715639E+03 -2.642575E+03
 -2.571182E+03 -2.501425E+03 -2.433270E+03 -2.366658E+03
 -2.301567E+03 -2.237949E+03 -2.175770E+03 -2.114996E+03
 -2.055590E+03 -1.997508E+03 -1.940737E+03 -1.885219E+03
 -1.830944E+03 -1.777863E+03 -1.725955E+03 -1.675183E+03
 -1.625514E+03 -1.576937E+03 -1.529403E+03 -1.482903E+03
 -1.437400E+03 -1.392872E+03 -1.349296E+03 -1.306648E+03
 -1.264894E+03 -1.224033E+03 -1.184020E+03 -1.144844E+03
 -1.106488E+03 -1.068930E+03 -1.032152E+03 -9.961360E+02
 -9.608654E+02 -9.263223E+02 -8.924942E+02 -8.593647E+02
 -8.269198E+02 -7.951492E+02 -7.640366E+02 -7.335716E+02
 -7.037471E+02 -6.745482E+02 -6.459689E+02 -6.180001E+02
 -5.906335E+02 -5.638634E+02 -5.376841E+02 -5.120872E+02
 -4.870729E+02 -4.626355E+02 -4.387713E+02 -4.154791E+02
 -3.927580E+02 -3.706055E+02 -3.490251E+02 -3.280145E+02
 -3.075773E+02 -2.877167E+02 -2.684341E+02 -2.497352E+02
 -2.316247E+02 -2.141083E+02 -1.971908E+02 -1.808825E+02
 -1.651904E+02 -1.501215E+02 -1.356885E+02 -1.218997E+02
 -1.087658E+02 -9.630053E+01 -8.451603E+01 -7.342505E+01
 -6.304323E+01 -5.338487E+01 -4.446561E+01 -3.630287E+01
 -2.891372E+01 -2.231601E+01 -1.652948E+01 -1.157357E+01
 -7.468603E+00 -4.236374E+00 -1.898797E+00 -4.787198E-01
  0.000000E+00
 POTENTIAL DENS   1   501  0.000000E+00  4.330000E+00
  1.511520E+02  1.485540E+02  1.460020E+02  1.434930E+02
  1.410270E+02  1.386030E+02  1.362210E+02  1.338800E+02
  1.315790E+02  1.293180E+02  1.270950E+02  1.249110E+02
  1.227640E+02  1.206540E+02  1.185800E+02  1.165420E+02
  1.145390E+02  1.125700E+02  1.106350E+02  1.087330E+02
  1.068640E+02  1.050270E+02  1.032220E+02  1.014470E+02
  9.970300E+01  9.798890E+01  9.630420E+01  9.464850E+01
  9.302120E+01  9.142180E+01  8.984990E+01  8.830490E+01
  8.678650E+01  8.529420E+01  8.382750E+01  8.238600E+01
  8.096920E+01  7.957670E+01  7.820820E+01  7.686310E+01
  7.554120E+01  7.424190E+01  7.296500E+01  7.170990E+01
  7.047650E+01  6.926420E+01  6.807270E+01  6.690160E+01
  6.575070E+01  6.461960E+01  6.350780E+01  6.241520E+01
  6.134130E+01  6.028580E+01  5.924850E+01  5.822900E+01
  5.722690E+01  5.624210E+01  5.527420E+01  5.432290E+01
  5.338800E+01  5.246910E+01  5.156600E+01  5.067840E+01
  4.980600E+01  4.894860E+01  4.810590E+01  4.727770E+01
  4.646380E+01  4.566380E+01  4.487750E+01  4.410470E+01
  4.334520E+01  4.259880E+01  4.186510E+01  4.114410E+01
  4.043540E+01  3.973890E+01  3.905440E+01  3.838160E+01
  3.772040E+01  3.707050E+01  3.643180E+01  3.580410E+01
  3.518710E+01  3.458070E+01  3.398480E+01  3.339910E+01
  3.282340E+01  3.225760E+01  3.170150E+01  3.115500E+01
  3.061790E+01  3.009000E+01  2.957110E+01  2.906120E+01
  2.856000E+01  2.806750E+01  2.758340E+01  2.710760E+01
  2.663990E+01  2.618040E+01  2.572870E+01  2.528470E+01
  2.484840E+01  2.441960E+01  2.399810E+01  2.358390E+01
  2.317680E+01  2.277670E+01  2.238340E+01  2.199690E+01
  2.161710E+01  2.124370E+01  2.087680E+01  2.051620E+01
  2.016180E+01  1.981350E+01  1.947110E+01  1.913460E+01
  1.880390E+01  1.847890E+01  1.815950E+01  1.784560E+01
  1.753700E+01  1.723380E+01  1.693570E+01  1.664280E+01
  1.635490E+01  1.607200E+01  1.579390E+01  1.552060E+01
  1.525200E+01  1.498800E+01  1.472850E+01  1.447350E+01
  1.422290E+01  1.397660E+01  1.373450E+01  1.349660E+01
  1.326270E+01  1.303290E+01  1.280700E+01  1.258500E+01
  1.236690E+01  1.215240E+01  1.194170E+01  1.173460E+01
  1.153100E+01  1.133100E+01  1.113430E+01  1.094110E+01
  1.075120E+01  1.056450E+01  1.038100E+01  1.020070E+01
  1.002350E+01  9.849380E+00  9.678220E+00  9.509990E+00
  9.344670E+00  9.182180E+00  9.022480E+00  8.865530E+00
  8.711280E+00  8.559680E+00  8.410680E+00  8.264250E+00
  8.120340E+00  7.978890E+00  7.839890E+00  7.703270E+00
  7.569000E+00  7.437040E+00  7.307340E+00  7.179880E+00
  7.054610E+00  6.931490E+00  6.810500E+00  6.691580E+00
  6.574710E+00  6.459850E+00  6.346960E+00  6.236010E+00
  6.126980E+00  6.019820E+00  5.914500E+00  5.811000E+00
  5.709270E+00  5.609300E+00  5.511050E+00  5.414480E+00
  5.319580E+00  5.226310E+00  5.134650E+00  5.044570E+00
  4.956030E+00  4.869020E+00  4.783510E+00  4.699470E+00
  4.616870E+00  4.535700E+00  4.455930E+00  4.377530E+00
  4.300480E+00  4.224750E+00  4.150330E+00  4.077190E+00
  4.005320E+00  3.934680E+00  3.865250E+00  3.797030E+00
  3.729980E+00  3.664080E+00  3.599320E+00  3.535670E+00
  3.473130E+00  3.411660E+00  3.351250E+00  3.291880E+00
  3.233530E+00  3.176200E+00  3.119850E+00  3.064470E+00
  3.010050E+00  2.956560E+00  2.904000E+00  2.852340E+00
  2.801580E+00  2.751690E+00  2.702670E+00  2.654490E+00
  2.607140E+00  2.560610E+00  2.514880E+00  2.469940E+00