nial.txt

一个很好的分子动力学程序

#
#  Al EAM potential from Voter and Chen
#
# A.F. Voter and S.P. Chen, Mat. Res. Soc. Symp. Proc. {\bf 82}, 175 (1987).
# %``Accurate Interatomic Potentials for Ni, Al, and Ni$_3$Al"
# 
# A.F. Voter, in {\it Intermetallic Compounds: Principles and Practice}, 
# edited by J.H. Westbrook and R.L. Fleischer,
# John Wiley and Sons, Ltd, 1995), Vol. 1, p. 77.
# %``The Embedded Atom Method"
# 
# The second paper gives the complete details of the fit.
# 
#
# NiAl A0 = 2.871 angs
# NiAl E0 = -7.023525227e-12 ergs at A0
#
*
* Set echo off
*
echo off
*
* Set optimal time step
*
 dtime 3.5e-15
*
* Set mass constants
*
calc MASS1=58.71
calc MASS2=26.982
calc DTIME=3.5e-15
*
*  Set energy units for potential
*
 eunit K
*
*  Set potential type to EAM
*
 potential set eam 2
*
*  Read in individual potential functions
*
 POTENTIAL PAIR   1  1  3000  1.000000E+00  4.789502E+00
  0.000000E+00  9.146377E+05  9.097009E+05  9.047881E+05
  8.998996E+05  8.950352E+05  8.901946E+05  8.853778E+05
  8.805849E+05  8.758153E+05  8.710694E+05  8.663468E+05
  8.616475E+05  8.569713E+05  8.523182E+05  8.476880E+05
  8.430806E+05  8.384959E+05  8.339340E+05  8.293944E+05
  8.248773E+05  8.203825E+05  8.159098E+05  8.114594E+05
  8.070308E+05  8.026242E+05  7.982392E+05  7.938760E+05
  7.895344E+05  7.852142E+05  7.809154E+05  7.766379E+05
  7.723816E+05  7.681462E+05  7.639320E+05  7.597385E+05
  7.555659E+05  7.514138E+05  7.472825E+05  7.431715E+05
  7.390810E+05  7.350108E+05  7.309607E+05  7.269308E+05
  7.229208E+05  7.189308E+05  7.149605E+05  7.110101E+05
  7.070791E+05  7.031678E+05  6.992759E+05  6.954034E+05
  6.915501E+05  6.877160E+05  6.839009E+05  6.801049E+05
  6.763278E+05  6.725694E+05  6.688297E+05  6.651088E+05
  6.614063E+05  6.577224E+05  6.540567E+05  6.504094E+05
  6.467802E+05  6.431692E+05  6.395762E+05  6.360010E+05
  6.324438E+05  6.289043E+05  6.253825E+05  6.218784E+05
  6.183916E+05  6.149224E+05  6.114705E+05  6.080359E+05
  6.046184E+05  6.012180E+05  5.978348E+05  5.944683E+05
  5.911188E+05  5.877861E+05  5.844700E+05  5.811706E+05
  5.778877E+05  5.746213E+05  5.713713E+05  5.681374E+05
  5.649200E+05  5.617185E+05  5.585333E+05  5.553640E+05
  5.522107E+05  5.490731E+05  5.459514E+05  5.428453E+05
  5.397548E+05  5.366799E+05  5.336205E+05  5.305764E+05
  5.275477E+05  5.245342E+05  5.215359E+05  5.185528E+05
  5.155846E+05  5.126314E+05  5.096930E+05  5.067695E+05
  5.038608E+05  5.009667E+05  4.980873E+05  4.952223E+05
  4.923718E+05  4.895358E+05  4.867140E+05  4.839066E+05
  4.811132E+05  4.783341E+05  4.755690E+05  4.728178E+05
  4.700806E+05  4.673572E+05  4.646477E+05  4.619518E+05
  4.592696E+05  4.566010E+05  4.539460E+05  4.513044E+05
  4.486761E+05  4.460612E+05  4.434596E+05  4.408711E+05
  4.382958E+05  4.357336E+05  4.331844E+05  4.306481E+05
  4.281247E+05  4.256142E+05  4.231164E+05  4.206313E+05
  4.181589E+05  4.156990E+05  4.132517E+05  4.108168E+05
  4.083943E+05  4.059841E+05  4.035863E+05  4.012006E+05
  3.988272E+05  3.964658E+05  3.941164E+05  3.917791E+05
  3.894537E+05  3.871401E+05  3.848384E+05  3.825484E+05
  3.802701E+05  3.780035E+05  3.757484E+05  3.735050E+05
  3.712729E+05  3.690522E+05  3.668430E+05  3.646450E+05
  3.624584E+05  3.602829E+05  3.581185E+05  3.559653E+05
  3.538230E+05  3.516918E+05  3.495715E+05  3.474621E+05
  3.453635E+05  3.432756E+05  3.411986E+05  3.391321E+05
  3.370763E+05  3.350311E+05  3.329963E+05  3.309721E+05
  3.289582E+05  3.269547E+05  3.249616E+05  3.229787E+05
  3.210059E+05  3.190434E+05  3.170910E+05  3.151486E+05
  3.132162E+05  3.112939E+05  3.093813E+05  3.074788E+05
  3.055860E+05  3.037030E+05  3.018297E+05  2.999662E+05
  2.981122E+05  2.962678E+05  2.944330E+05  2.926076E+05
  2.907917E+05  2.889852E+05  2.871880E+05  2.854002E+05
  2.836217E+05  2.818523E+05  2.800921E+05  2.783411E+05
  2.765991E+05  2.748662E+05  2.731422E+05  2.714272E+05
  2.697211E+05  2.680239E+05  2.663356E+05  2.646560E+05
  2.629851E+05  2.613229E+05  2.596693E+05  2.580244E+05
  2.563880E+05  2.547602E+05  2.531408E+05  2.515299E+05
  2.499274E+05  2.483333E+05  2.467474E+05  2.451698E+05
  2.436004E+05  2.420393E+05  2.404864E+05  2.389415E+05
  2.374047E+05  2.358759E+05  2.343552E+05  2.328423E+05
  2.313375E+05  2.298405E+05  2.283514E+05  2.268700E+05
  2.253964E+05  2.239305E+05  2.224723E+05  2.210218E+05
  2.195789E+05  2.181435E+05  2.167157E+05  2.152955E+05
  2.138826E+05  2.124772E+05  2.110791E+05  2.096885E+05
  2.083052E+05  2.069291E+05  2.055603E+05  2.041987E+05
  2.028443E+05  2.014970E+05  2.001568E+05  1.988237E+05
  1.974976E+05  1.961786E+05  1.948665E+05  1.935614E+05
  1.922631E+05  1.909716E+05  1.896870E+05  1.884093E+05
  1.871382E+05  1.858740E+05  1.846164E+05  1.833654E+05
  1.821211E+05  1.808835E+05  1.796523E+05  1.784277E+05
  1.772096E+05  1.759980E+05  1.747928E+05  1.735940E+05
  1.724016E+05  1.712155E+05  1.700358E+05  1.688623E+05
  1.676951E+05  1.665341E+05  1.653792E+05  1.642305E+05
  1.630880E+05  1.619516E+05  1.608211E+05  1.596968E+05
  1.585785E+05  1.574661E+05  1.563597E+05  1.552592E+05
  1.541646E+05  1.530758E+05  1.519930E+05  1.509158E+05
  1.498444E+05  1.487788E+05  1.477189E+05  1.466647E+05
  1.456161E+05  1.445733E+05  1.435359E+05  1.425042E+05
  1.414780E+05  1.404573E+05  1.394421E+05  1.384323E+05
  1.374281E+05  1.364292E+05  1.354357E+05  1.344476E+05
  1.334648E+05  1.324873E+05  1.315151E+05  1.305480E+05
  1.295864E+05  1.286298E+05  1.276785E+05  1.267322E+05
  1.257911E+05  1.248550E+05  1.239241E+05  1.229982E+05
  1.220774E+05  1.211615E+05  1.202506E+05  1.193447E+05
  1.184436E+05  1.175475E+05  1.166562E+05  1.157698E+05
  1.148882E+05  1.140114E+05  1.131394E+05  1.122721E+05
  1.114096E+05  1.105518E+05  1.096986E+05  1.088501E+05
  1.080062E+05  1.071670E+05  1.063323E+05  1.055023E+05
  1.046767E+05  1.038557E+05  1.030392E+05  1.022271E+05
  1.014195E+05  1.006164E+05  9.981760E+04  9.902322E+04
  9.823321E+04  9.744754E+04  9.666620E+04  9.588915E+04
  9.511638E+04  9.434787E+04  9.358360E+04  9.282353E+04
  9.206766E+04  9.131597E+04  9.056842E+04  8.982501E+04
  8.908570E+04  8.835048E+04  8.761933E+04  8.689223E+04
  8.616916E+04  8.545010E+04  8.473502E+04  8.402391E+04
  8.331674E+04  8.261351E+04  8.191418E+04  8.121875E+04
  8.052718E+04  7.983946E+04  7.915557E+04  7.847550E+04
  7.779921E+04  7.712669E+04  7.645794E+04  7.579291E+04
  7.513160E+04  7.447399E+04  7.382006E+04  7.316979E+04
  7.252316E+04  7.188016E+04  7.124076E+04  7.060495E+04
  6.997270E+04  6.934401E+04  6.871886E+04  6.809722E+04
  6.747907E+04  6.686441E+04  6.625321E+04  6.564545E+04
  6.504112E+04  6.444021E+04  6.384268E+04  6.324854E+04
  6.265775E+04  6.207030E+04  6.148619E+04  6.090537E+04
  6.032786E+04  5.975361E+04  5.918263E+04  5.861489E+04
  5.805038E+04  5.748907E+04  5.693096E+04  5.637602E+04
  5.582425E+04  5.527562E+04  5.473013E+04  5.418775E+04
  5.364846E+04  5.311225E+04  5.257912E+04  5.204903E+04
  5.152198E+04  5.099795E+04  5.047693E+04  4.995889E+04
  4.944384E+04  4.893173E+04  4.842258E+04  4.791635E+04
  4.741304E+04  4.691263E+04  4.641510E+04  4.592045E+04
  4.542866E+04  4.493970E+04  4.445357E+04  4.397026E+04
  4.348974E+04  4.301200E+04  4.253704E+04  4.206483E+04
  4.159537E+04  4.112863E+04  4.066461E+04  4.020330E+04
  3.974466E+04  3.928870E+04  3.883540E+04  3.838475E+04
  3.793672E+04  3.749133E+04  3.704853E+04  3.660833E+04
  3.617070E+04  3.573564E+04  3.530314E+04  3.487318E+04
  3.444574E+04  3.402082E+04  3.359840E+04  3.317847E+04
  3.276102E+04  3.234602E+04  3.193349E+04  3.152339E+04
  3.111571E+04  3.071045E+04  3.030759E+04  2.990712E+04
  2.950902E+04  2.911330E+04  2.871992E+04  2.832888E+04
  2.794018E+04  2.755379E+04  2.716970E+04  2.678791E+04
  2.640840E+04  2.603116E+04  2.565618E+04  2.528344E+04
  2.491294E+04  2.454467E+04  2.417860E+04  2.381474E+04
  2.345307E+04  2.309357E+04  2.273624E+04  2.238107E+04
  2.202805E+04  2.167715E+04  2.132838E+04  2.098173E+04
  2.063717E+04  2.029471E+04  1.995432E+04  1.961601E+04
  1.927975E+04  1.894554E+04  1.861337E+04  1.828322E+04
  1.795510E+04  1.762898E+04  1.730485E+04  1.698271E+04
  1.666255E+04  1.634434E+04  1.602810E+04  1.571380E+04
  1.540144E+04  1.509100E+04  1.478248E+04  1.447586E+04
  1.417114E+04  1.386830E+04  1.356734E+04  1.326825E+04
  1.297101E+04  1.267561E+04  1.238206E+04  1.209034E+04
  1.180043E+04  1.151233E+04  1.122604E+04  1.094153E+04
  1.065880E+04  1.037785E+04  1.009866E+04  9.821219E+03
  9.545530E+03  9.271575E+03  8.999343E+03  8.728833E+03
  8.460026E+03  8.192923E+03  7.927517E+03  7.663782E+03
  7.401732E+03  7.141341E+03  6.882603E+03  6.625519E+03
  6.370075E+03  6.116259E+03  5.864065E+03  5.613485E+03
  5.364511E+03  5.117133E+03  4.871344E+03  4.627136E+03
  4.384501E+03  4.143429E+03  3.903913E+03  3.665946E+03
  3.429518E+03  3.194622E+03  2.961250E+03  2.729393E+03
  2.499045E+03  2.270197E+03  2.042841E+03  1.816970E+03
  1.592576E+03  1.369650E+03  1.148186E+03  9.281757E+02
  7.096119E+02  4.924863E+02  2.767920E+02  6.252125E+01
 -1.503333E+02 -3.617792E+02 -5.718235E+02 -7.804739E+02
 -9.877376E+02 -1.193622E+03 -1.398134E+03 -1.601281E+03
 -1.803070E+03 -2.003508E+03 -2.202603E+03 -2.400361E+03
 -2.596789E+03 -2.791895E+03 -2.985685E+03 -3.178166E+03
 -3.369345E+03 -3.559229E+03 -3.747826E+03 -3.935140E+03
 -4.121180E+03 -4.305952E+03 -4.489462E+03 -4.671718E+03
 -4.852726E+03 -5.032492E+03 -5.211023E+03 -5.388326E+03
 -5.564407E+03 -5.739273E+03 -5.912929E+03 -6.085382E+03
 -6.256639E+03 -6.426707E+03 -6.595588E+03 -6.763291E+03
 -6.929831E+03 -7.095195E+03 -7.259409E+03 -7.422467E+03
 -7.584381E+03 -7.745151E+03 -7.904783E+03 -8.063290E+03
 -8.220679E+03 -8.376948E+03 -8.532105E+03 -8.686156E+03
 -8.839114E+03 -8.990977E+03 -9.141748E+03 -9.291443E+03
 -9.440057E+03 -9.587609E+03 -9.734087E+03 -9.879514E+03
 -1.002389E+04 -1.016721E+04 -1.030949E+04 -1.045073E+04
 -1.059095E+04 -1.073014E+04 -1.086831E+04 -1.100547E+04
 -1.114162E+04 -1.127676E+04 -1.141091E+04 -1.154406E+04
 -1.167623E+04 -1.180741E+04 -1.193762E+04 -1.206686E+04
 -1.219512E+04 -1.232243E+04 -1.244878E+04 -1.257418E+04
 -1.269863E+04 -1.282215E+04 -1.294473E+04 -1.306638E+04
 -1.318710E+04 -1.330690E+04 -1.342579E+04 -1.354376E+04
 -1.366083E+04 -1.377700E+04 -1.389227E+04 -1.400665E+04
 -1.412015E+04 -1.423276E+04 -1.434449E+04 -1.445536E+04
 -1.456535E+04 -1.467448E+04 -1.478275E+04 -1.489017E+04
 -1.499675E+04 -1.510248E+04 -1.520737E+04 -1.531142E+04
 -1.541464E+04 -1.551704E+04 -1.561861E+04 -1.571937E+04
 -1.581931E+04 -1.591845E+04 -1.601678E+04 -1.611431E+04
 -1.621105E+04 -1.630700E+04 -1.640216E+04 -1.649654E+04
 -1.659013E+04 -1.668296E+04 -1.677502E+04 -1.686631E+04
 -1.695684E+04 -1.704662E+04 -1.713564E+04 -1.722391E+04
 -1.731143E+04 -1.739822E+04 -1.748427E+04 -1.756959E+04
 -1.765418E+04 -1.773804E+04 -1.782119E+04 -1.790362E+04
 -1.798533E+04 -1.806634E+04 -1.814664E+04 -1.822624E+04
 -1.830515E+04 -1.838336E+04 -1.846088E+04 -1.853772E+04
 -1.861387E+04 -1.868935E+04 -1.876415E+04 -1.883829E+04
 -1.891175E+04 -1.898456E+04 -1.905670E+04 -1.912819E+04
 -1.919902E+04 -1.926921E+04 -1.933875E+04 -1.940765E+04
 -1.947591E+04 -1.954354E+04 -1.961054E+04 -1.967691E+04
 -1.974266E+04 -1.980778E+04 -1.987229E+04 -1.993619E+04
 -1.999948E+04 -2.006216E+04 -2.012424E+04 -2.018572E+04
 -2.024660E+04 -2.030689E+04 -2.036659E+04 -2.042570E+04
 -2.048423E+04 -2.054218E+04 -2.059955E+04 -2.065636E+04
 -2.071259E+04 -2.076825E+04 -2.082335E+04 -2.087789E+04
 -2.093187E+04 -2.098530E+04 -2.103817E+04 -2.109050E+04
 -2.114229E+04 -2.119353E+04 -2.124423E+04 -2.129440E+04
 -2.134404E+04 -2.139314E+04 -2.144172E+04 -2.148978E+04
 -2.153731E+04 -2.158433E+04 -2.163084E+04 -2.167683E+04
 -2.172231E+04 -2.176729E+04 -2.181176E+04 -2.185574E+04
 -2.189921E+04 -2.194219E+04 -2.198468E+04 -2.202668E+04