au.txt

一个很好的分子动力学程序

* Johnson's potential for Au *
* cutoff = 5.700 A           *

#  DTIME determined for fcc Au, 200K  (P. Chantrenne)
calc DTIME=1.28e-14
calc MASS=196.97
calc A0=4.08

potential set eam 1
eunit eV

POTENTIAL PAIR 1 1 3000 1 5.7000
1.529143e+02 1.520779e+02 1.512460e+02
1.504188e+02 1.495960e+02 1.487778e+02
1.479640e+02 1.471547e+02 1.463498e+02
1.455493e+02 1.447532e+02 1.439615e+02
1.431741e+02 1.423909e+02 1.416121e+02
1.408375e+02 1.400672e+02 1.393011e+02
1.385391e+02 1.377814e+02 1.370278e+02
1.362783e+02 1.355329e+02 1.347915e+02
1.340543e+02 1.333210e+02 1.325918e+02
1.318666e+02 1.311453e+02 1.304280e+02
1.297146e+02 1.290051e+02 1.282995e+02
1.275977e+02 1.268998e+02 1.262057e+02
1.255154e+02 1.248289e+02 1.241461e+02
1.234671e+02 1.227917e+02 1.221201e+02
1.214521e+02 1.207878e+02 1.201272e+02
1.194701e+02 1.188166e+02 1.181668e+02
1.175204e+02 1.168776e+02 1.162383e+02
1.156026e+02 1.149702e+02 1.143414e+02
1.137160e+02 1.130940e+02 1.124754e+02
1.118602e+02 1.112484e+02 1.106399e+02
1.100347e+02 1.094329e+02 1.088343e+02
1.082390e+02 1.076470e+02 1.070582e+02
1.064726e+02 1.058902e+02 1.053110e+02
1.047350e+02 1.041622e+02 1.035924e+02
1.030258e+02 1.024623e+02 1.019019e+02
1.013445e+02 1.007902e+02 1.002389e+02
9.969060e+01 9.914533e+01 9.860304e+01
9.806371e+01 9.752733e+01 9.699389e+01
9.646336e+01 9.593574e+01 9.541100e+01
9.488914e+01 9.437012e+01 9.385395e+01
9.334060e+01 9.283005e+01 9.232230e+01
9.181733e+01 9.131512e+01 9.081566e+01
9.031892e+01 8.982491e+01 8.933359e+01
8.884497e+01 8.835902e+01 8.787572e+01
8.739507e+01 8.691705e+01 8.644164e+01
8.596883e+01 8.549861e+01 8.503096e+01
8.456587e+01 8.410332e+01 8.364330e+01
8.318580e+01 8.273080e+01 8.227829e+01
8.182825e+01 8.138068e+01 8.093555e+01
8.049286e+01 8.005259e+01 7.961473e+01
7.917926e+01 7.874618e+01 7.831546e+01
7.788710e+01 7.746108e+01 7.703740e+01
7.661603e+01 7.619696e+01 7.578019e+01
7.536569e+01 7.495347e+01 7.454350e+01
7.413577e+01 7.373027e+01 7.332699e+01
7.292591e+01 7.252703e+01 7.213033e+01
7.173580e+01 7.134343e+01 7.095321e+01
7.056512e+01 7.017915e+01 6.979529e+01
6.941353e+01 6.903386e+01 6.865627e+01
6.828074e+01 6.790727e+01 6.753584e+01
6.716644e+01 6.679906e+01 6.643369e+01
6.607032e+01 6.570894e+01 6.534953e+01
6.499209e+01 6.463660e+01 6.428306e+01
6.393145e+01 6.358177e+01 6.323400e+01
6.288813e+01 6.254415e+01 6.220205e+01
6.186183e+01 6.152346e+01 6.118695e+01
6.085228e+01 6.051944e+01 6.018841e+01
5.985920e+01 5.953179e+01 5.920617e+01
5.888233e+01 5.856027e+01 5.823996e+01
5.792141e+01 5.760460e+01 5.728952e+01
5.697616e+01 5.666452e+01 5.635458e+01
5.604634e+01 5.573979e+01 5.543491e+01
5.513170e+01 5.483014e+01 5.453024e+01
5.423198e+01 5.393535e+01 5.364034e+01
5.334694e+01 5.305515e+01 5.276496e+01
5.247635e+01 5.218932e+01 5.190386e+01
5.161997e+01 5.133762e+01 5.105682e+01
5.077756e+01 5.049982e+01 5.022360e+01
4.994889e+01 4.967569e+01 4.940398e+01
4.913376e+01 4.886501e+01 4.859773e+01
4.833192e+01 4.806756e+01 4.780465e+01
4.754317e+01 4.728313e+01 4.702450e+01
4.676729e+01 4.651149e+01 4.625709e+01
4.600408e+01 4.575245e+01 4.550220e+01
4.525332e+01 4.500579e+01 4.475963e+01
4.451481e+01 4.427132e+01 4.402918e+01
4.378835e+01 4.354884e+01 4.331064e+01
4.307375e+01 4.283815e+01 4.260384e+01
4.237081e+01 4.213905e+01 4.190857e+01
4.167934e+01 4.145137e+01 4.122464e+01
4.099916e+01 4.077490e+01 4.055188e+01
4.033007e+01 4.010948e+01 3.989010e+01
3.967191e+01 3.945492e+01 3.923911e+01
3.902449e+01 3.881103e+01 3.859875e+01
3.838763e+01 3.817766e+01 3.796884e+01
3.776116e+01 3.755462e+01 3.734921e+01
3.714492e+01 3.694175e+01 3.673969e+01
3.653874e+01 3.633888e+01 3.614012e+01
3.594245e+01 3.574585e+01 3.555033e+01
3.535588e+01 3.516250e+01 3.497017e+01
3.477890e+01 3.458867e+01 3.439948e+01
3.421132e+01 3.402420e+01 3.383810e+01
3.365301e+01 3.346894e+01 3.328588e+01
3.310382e+01 3.292275e+01 3.274267e+01
3.256358e+01 3.238547e+01 3.220833e+01
3.203216e+01 3.185695e+01 3.168271e+01
3.150941e+01 3.133707e+01 3.116566e+01
3.099520e+01 3.082566e+01 3.065706e+01
3.048937e+01 3.032261e+01 3.015675e+01
2.999180e+01 2.982776e+01 2.966461e+01
2.950235e+01 2.934099e+01 2.918050e+01
2.902089e+01 2.886216e+01 2.870429e+01
2.854729e+01 2.839114e+01 2.823585e+01
2.808141e+01 2.792781e+01 2.777506e+01
2.762314e+01 2.747205e+01 2.732179e+01
2.717234e+01 2.702372e+01 2.687591e+01
2.672891e+01 2.658271e+01 2.643731e+01
2.629271e+01 2.614889e+01 2.600587e+01
2.586362e+01 2.572216e+01 2.558147e+01
2.544154e+01 2.530239e+01 2.516399e+01
2.502635e+01 2.488947e+01 2.475333e+01
2.461794e+01 2.448328e+01 2.434937e+01
2.421618e+01 2.408373e+01 2.395200e+01
2.382099e+01 2.369070e+01 2.356112e+01
2.343224e+01 2.330408e+01 2.317661e+01
2.304984e+01 2.292377e+01 2.279838e+01
2.267368e+01 2.254966e+01 2.242633e+01
2.230366e+01 2.218167e+01 2.206034e+01
2.193968e+01 2.181967e+01 2.170033e+01
2.158163e+01 2.146359e+01 2.134619e+01
2.122943e+01 2.111332e+01 2.099783e+01
2.088298e+01 2.076876e+01 2.065516e+01
2.054218e+01 2.042982e+01 2.031808e+01
2.020695e+01 2.009642e+01 1.998650e+01
1.987718e+01 1.976846e+01 1.966033e+01
1.955279e+01 1.944585e+01 1.933948e+01
1.923370e+01 1.912850e+01 1.902388e+01
1.891982e+01 1.881634e+01 1.871342e+01
1.861106e+01 1.850926e+01 1.840802e+01
1.830734e+01 1.820720e+01 1.810761e+01
1.800857e+01 1.791007e+01 1.781211e+01
1.771468e+01 1.761779e+01 1.752142e+01
1.742559e+01 1.733028e+01 1.723548e+01
1.714121e+01 1.704746e+01 1.695421e+01
1.686148e+01 1.676925e+01 1.667753e+01
1.658631e+01 1.649559e+01 1.640536e+01
1.631563e+01 1.622639e+01 1.613763e+01
1.604937e+01 1.596158e+01 1.587428e+01
1.578745e+01 1.570110e+01 1.561522e+01
1.552981e+01 1.544486e+01 1.536039e+01
1.527637e+01 1.519281e+01 1.510971e+01
1.502707e+01 1.494487e+01 1.486313e+01
1.478183e+01 1.470098e+01 1.462057e+01
1.454060e+01 1.446107e+01 1.438197e+01
1.430331e+01 1.422507e+01 1.414727e+01
1.406989e+01 1.399293e+01 1.391639e+01
1.384027e+01 1.376457e+01 1.368928e+01
1.361441e+01 1.353994e+01 1.346588e+01
1.339223e+01 1.331898e+01 1.324613e+01
1.317367e+01 1.310162e+01 1.302996e+01
1.295869e+01 1.288781e+01 1.281732e+01
1.274721e+01 1.267749e+01 1.260814e+01
1.253918e+01 1.247060e+01 1.240239e+01
1.233455e+01 1.226708e+01 1.219999e+01
1.213326e+01 1.206689e+01 1.200089e+01
1.193525e+01 1.186997e+01 1.180504e+01
1.174047e+01 1.167625e+01 1.161239e+01
1.154887e+01 1.148570e+01 1.142288e+01
1.136040e+01 1.129826e+01 1.123647e+01
1.117501e+01 1.111388e+01 1.105309e+01
1.099264e+01 1.093251e+01 1.087271e+01
1.081324e+01 1.075410e+01 1.069528e+01
1.063678e+01 1.057860e+01 1.052074e+01
1.046319e+01 1.040596e+01 1.034904e+01
1.029244e+01 1.023614e+01 1.018015e+01
1.012447e+01 1.006909e+01 1.001402e+01
9.959245e+00 9.904771e+00 9.850595e+00
9.796715e+00 9.743131e+00 9.689839e+00
9.636838e+00 9.584128e+00 9.531706e+00
9.479571e+00 9.427720e+00 9.376154e+00
9.324869e+00 9.273865e+00 9.223140e+00
9.172693e+00 9.122521e+00 9.072624e+00
9.022999e+00 8.973647e+00 8.924564e+00
8.875749e+00 8.827202e+00 8.778920e+00
8.730902e+00 8.683147e+00 8.635653e+00
8.588418e+00 8.541442e+00 8.494723e+00
8.448260e+00 8.402051e+00 8.356094e+00
8.310389e+00 8.264934e+00 8.219728e+00
8.174768e+00 8.130055e+00 8.085586e+00
8.041361e+00 7.997377e+00 7.953634e+00
7.910130e+00 7.866864e+00 7.823835e+00
7.781041e+00 7.738481e+00 7.696154e+00
7.654059e+00 7.612194e+00 7.570557e+00
7.529149e+00 7.487967e+00 7.447010e+00
7.406277e+00 7.365767e+00 7.325479e+00
7.285411e+00 7.245562e+00 7.205931e+00
7.166517e+00 7.127319e+00 7.088335e+00
7.049564e+00 7.011005e+00 6.972657e+00
6.934519e+00 6.896589e+00 6.858867e+00
6.821351e+00 6.784041e+00 6.746934e+00
6.710030e+00 6.673329e+00 6.636828e+00
6.600527e+00 6.564424e+00 6.528518e+00
6.492810e+00 6.457296e+00 6.421977e+00
6.386851e+00 6.351917e+00 6.317174e+00
6.282621e+00 6.248257e+00 6.214081e+00
6.180092e+00 6.146289e+00 6.112671e+00
6.079236e+00 6.045985e+00 6.012915e+00
5.980026e+00 5.947318e+00 5.914788e+00
5.882436e+00 5.850261e+00 5.818262e+00
5.786438e+00 5.754788e+00 5.723311e+00
5.692006e+00 5.660873e+00 5.629910e+00
5.599116e+00 5.568490e+00 5.538033e+00
5.507741e+00 5.477616e+00 5.447655e+00
5.417858e+00 5.388224e+00 5.358752e+00
5.329442e+00 5.300291e+00 5.271300e+00
5.242468e+00 5.213794e+00 5.185276e+00
5.156914e+00 5.128707e+00 5.100655e+00
5.072756e+00 5.045010e+00 5.017415e+00
4.989971e+00 4.962678e+00 4.935534e+00
4.908538e+00 4.881690e+00 4.854988e+00
4.828433e+00 4.802023e+00 4.775758e+00
4.749636e+00 4.723657e+00 4.697820e+00
4.672125e+00 4.646569e+00 4.621154e+00
4.595878e+00 4.570740e+00 4.545740e+00
4.520876e+00 4.496148e+00 4.471556e+00
4.447098e+00 4.422773e+00 4.398582e+00
4.374524e+00 4.350596e+00 4.326800e+00
4.303134e+00 4.279597e+00 4.256189e+00
4.232909e+00 4.209756e+00 4.186730e+00
4.163830e+00 4.141055e+00 4.118405e+00
4.095879e+00 4.073476e+00 4.051195e+00
4.029036e+00 4.006999e+00 3.985082e+00
3.963285e+00 3.941607e+00 3.920048e+00
3.898606e+00 3.877282e+00 3.856075e+00
3.834983e+00 3.814007e+00 3.793146e+00
3.772398e+00 3.751764e+00 3.731244e+00
3.710835e+00 3.690538e+00 3.670352e+00
3.650276e+00 3.630310e+00 3.610454e+00
3.590706e+00 3.571066e+00 3.551533e+00
3.532107e+00 3.512788e+00 3.493574e+00
3.474465e+00 3.455461e+00 3.436561e+00
3.417764e+00 3.399070e+00 3.380478e+00
3.361988e+00 3.343599e+00 3.325311e+00
3.307122e+00 3.289033e+00 3.271043e+00
3.253152e+00 3.235358e+00 3.217662e+00
3.200062e+00 3.182559e+00 3.165151e+00
3.147839e+00 3.130621e+00 3.113498e+00
3.096468e+00 3.079531e+00 3.062687e+00
3.045935e+00 3.029275e+00 3.012706e+00
2.996227e+00 2.979839e+00 2.963540e+00
2.947331e+00 2.931210e+00 2.915177e+00
2.899232e+00 2.883374e+00 2.867603e+00
2.851918e+00 2.836319e+00 2.820805e+00
2.805376e+00 2.790032e+00 2.774771e+00
2.759594e+00 2.744500e+00 2.729488e+00
2.714559e+00 2.699711e+00 2.684945e+00
2.670259e+00 2.655653e+00 2.641128e+00
2.626682e+00 2.612315e+00 2.598026e+00
2.583816e+00 2.569683e+00 2.555628e+00
2.541649e+00 2.527747e+00 2.513921e+00
2.500171e+00 2.486496e+00 2.472896e+00
2.459370e+00 2.445918e+00 2.432539e+00
2.419234e+00 2.406002e+00 2.392842e+00
2.379753e+00 2.366737e+00 2.353792e+00
2.340917e+00 2.328113e+00 2.315379e+00
2.302715e+00 2.290120e+00 2.277593e+00
2.265136e+00 2.252746e+00 2.240424e+00
2.228170e+00 2.215983e+00 2.203862e+00
2.191808e+00 2.179819e+00 2.167896e+00
2.156038e+00 2.144246e+00 2.132517e+00
2.120853e+00 2.109253e+00 2.097716e+00
2.086242e+00 2.074831e+00 2.063482e+00
2.052196e+00 2.040971e+00 2.029807e+00
2.018705e+00 2.007663e+00 1.996682e+00
1.985761e+00 1.974899e+00 1.964097e+00
1.953354e+00 1.942670e+00 1.932044e+00
1.921477e+00 1.910967e+00 1.900514e+00
1.890119e+00 1.879781e+00 1.869499e+00
1.859273e+00 1.849104e+00 1.838990e+00
1.828931e+00 1.818928e+00 1.808979e+00
1.799084e+00 1.789244e+00 1.779457e+00
1.769724e+00 1.760044e+00 1.750417e+00
1.740843e+00 1.731321e+00 1.721851e+00
1.712433e+00 1.703067e+00 1.693752e+00
1.684488e+00 1.675274e+00 1.666111e+00
1.656998e+00 1.647934e+00 1.638921e+00
1.629956e+00 1.621041e+00 1.612174e+00
1.603356e+00 1.594587e+00 1.585865e+00
1.577190e+00 1.568564e+00 1.559984e+00
1.551452e+00 1.542966e+00 1.534526e+00
1.526133e+00 1.517785e+00 1.509484e+00
1.501227e+00 1.493016e+00 1.484850e+00
1.476728e+00 1.468651e+00 1.460618e+00
1.452629e+00 1.444683e+00 1.436781e+00
1.428922e+00 1.421107e+00 1.413334e+00
1.405603e+00 1.397915e+00 1.390269e+00
1.382665e+00 1.375102e+00 1.367581e+00
1.360100e+00 1.352661e+00 1.345262e+00
1.337904e+00 1.330586e+00 1.323308e+00
1.316070e+00 1.308872e+00 1.301713e+00
1.294593e+00 1.287512e+00 1.280470e+00
1.273466e+00 1.266500e+00 1.259573e+00
1.252684e+00 1.245832e+00 1.239017e+00
1.232240e+00 1.225500e+00 1.218797e+00
1.212131e+00 1.205501e+00 1.198907e+00
1.192350e+00 1.185828e+00 1.179342e+00
1.172891e+00 1.166476e+00 1.160096e+00
1.153750e+00 1.147440e+00 1.141163e+00
1.134922e+00 1.128714e+00 1.122540e+00
1.116400e+00 1.110294e+00 1.104221e+00
1.098181e+00 1.092175e+00 1.086201e+00
1.080260e+00 1.074351e+00 1.068475e+00
1.062630e+00 1.056818e+00 1.051038e+00
1.045289e+00 1.039571e+00 1.033885e+00
1.028230e+00 1.022606e+00 1.017013e+00
1.011450e+00 1.005918e+00 1.000416e+00
9.949439e-01 9.895019e-01 9.840896e-01
9.787069e-01 9.733537e-01 9.680298e-01
9.627350e-01 9.574691e-01 9.522321e-01
9.470237e-01 9.418438e-01 9.366922e-01
9.315688e-01 9.264734e-01 9.214059e-01
9.163661e-01 9.113539e-01 9.063691e-01
9.014115e-01 8.964811e-01 8.915776e-01
8.867010e-01 8.818510e-01 8.770276e-01
8.722305e-01 8.674597e-01 8.627150e-01
8.579962e-01 8.533032e-01 8.486359e-01
8.439942e-01 8.393778e-01 8.347867e-01
8.302207e-01 8.256796e-01 8.211634e-01
8.166719e-01 8.122050e-01 8.077625e-01
8.033443e-01 7.989503e-01 7.945803e-01
7.902342e-01 7.859118e-01 7.816132e-01
7.773380e-01 7.730862e-01 7.688577e-01
7.646523e-01 7.604699e-01 7.563103e-01
7.521736e-01 7.480594e-01 7.439678e-01
7.398985e-01 7.358515e-01 7.318266e-01
7.278238e-01 7.238428e-01 7.198836e-01