!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 Supported species : Al Cu random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.0497636795 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.821723049998889e-01 1.821723049753548e-01 2.45341e-11 1.03604e-10 2 -5.131290190063598e-01 -5.131290190397132e-01 3.33534e-11 3.73292e-10 3 -5.401038915076132e-01 -5.401038915427521e-01 3.51389e-11 5.61500e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.371143241785676e-01 -1.371143243520464e-01 1.73479e-10 2.15332e-10 2 2.244744914456360e-01 2.244744914226520e-01 2.29841e-11 2.19139e-10 3 5.479308579805844e-01 5.479308580123791e-01 3.17947e-11 7.03074e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.885875378260023e-01 1.885875378334645e-01 7.46211e-12 2.73289e-10 2 5.171456481840750e-01 5.171456483273779e-01 1.43303e-10 5.34279e-10 3 7.014004890828600e-02 7.014004885271292e-02 5.55731e-11 4.78408e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.171447651631800e-01 5.171447651621458e-01 1.03417e-12 5.74837e-10 2 7.592343290942435e-01 7.592343291375353e-01 4.32918e-11 6.38678e-10 3 8.037051492778301e-01 8.037051492639821e-01 1.38480e-11 9.40344e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 -4.842868803784879e-02 -4.842868802072685e-02 1.71219e-11 1.54073e-10 2 1.166791619420475e-01 1.166791620724546e-01 1.30407e-10 1.64435e-10 3 3.623971490070831e-01 3.623971490302257e-01 2.31427e-11 1.43900e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.569252091335669e-01 -1.569252091333641e-01 2.02782e-13 2.49661e-10 2 3.039842617760395e-01 3.039842617745431e-01 1.49641e-12 2.01279e-10 3 -4.022099171498640e-02 -4.022099177804934e-02 6.30629e-11 4.08592e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.406917972172262e-01 1.406917972540186e-01 3.67924e-11 4.37595e-10 2 -1.245308000414926e+00 -1.245308000372649e+00 4.22771e-11 7.71766e-10 3 -1.040499491666132e+00 -1.040499491548822e+00 1.17310e-10 7.68061e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.452492547671443e+00 -1.452492547582843e+00 8.85998e-11 5.40890e-10 2 -1.216482565761554e+00 -1.216482565744019e+00 1.75344e-11 4.46801e-10 3 -2.513513201804497e-01 -2.513513202979702e-01 1.17521e-10 6.01312e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.092187715145614e-01 -5.092187715770889e-01 6.25275e-11 3.40129e-10 2 -1.038731007263545e+00 -1.038731007280306e+00 1.67615e-11 7.95382e-10 3 -8.850220113794158e-01 -8.850220113212945e-01 5.81213e-11 2.75179e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.878314010708691e-01 -2.878314010929730e-01 2.21039e-11 7.65379e-10 2 8.453136702716498e-01 8.453136702462331e-01 2.54168e-11 3.23760e-10 3 -7.848978305226503e-01 -7.848978305573243e-01 3.46740e-11 5.04383e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 7.551396606153003e-02 7.551396604618389e-02 1.53461e-11 2.43553e-10 2 -1.069007637285617e+00 -1.069007637211529e+00 7.40883e-11 1.33190e-10 3 9.601820995662307e-01 9.601820995086164e-01 5.76142e-11 1.95478e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.892578452392187e-02 -1.892578441920209e-02 1.04720e-10 1.21675e-10 2 1.123976419582322e+00 1.123976419613595e+00 3.12732e-11 1.84485e-10 3 1.412391947944243e-01 1.412391948268084e-01 3.23840e-11 3.87829e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.353125879576853e-01 2.353125879089484e-01 4.87370e-11 2.45746e-10 2 -3.253147443068179e-01 -3.253147442140343e-01 9.27837e-11 5.97402e-10 3 -1.626717566147697e+00 -1.626717566217499e+00 6.98017e-11 3.60846e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -9.690452140289115e-01 -9.690452140394121e-01 1.05006e-11 3.18520e-10 2 -9.233292238119007e-01 -9.233292238185368e-01 6.63603e-12 4.06223e-10 3 8.098566028756592e-01 8.098566028995711e-01 2.39119e-11 8.75178e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.866047630025327e+00 1.866047629955076e+00 7.02509e-11 7.97342e-10 2 9.995846078643412e-01 9.995846078167729e-01 4.75683e-11 8.14997e-09 * 3 1.817707645506158e-01 1.817707645141022e-01 3.65135e-11 2.02057e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 9.942079555085389e-01 9.942079554040945e-01 1.04444e-10 6.01108e-10 2 1.076791593908506e+00 1.076791593892417e+00 1.60894e-11 3.24228e-10 3 4.890198700350701e-01 4.890198700416932e-01 6.62304e-12 4.27898e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.508147762455906e-01 2.508147762745667e-01 2.89761e-11 2.78659e-10 2 2.356180634371101e-01 2.356180634622440e-01 2.51340e-11 9.87728e-10 3 -1.338149905187085e-01 -1.338149905557234e-01 3.70150e-11 1.59468e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.863282703471228e-01 2.863282704075643e-01 6.04415e-11 3.92395e-10 2 3.666578473329385e-01 3.666578474164076e-01 8.34691e-11 1.33972e-09 3 -5.983671348875357e-01 -5.983671349619699e-01 7.44342e-11 1.56452e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.348404795661742e-01 2.348404796338708e-01 6.76966e-11 1.00998e-10 2 2.669533127875056e-02 2.669533126043009e-02 1.83205e-11 4.56919e-10 3 -1.374115814764449e-01 -1.374115814402400e-01 3.62048e-11 1.67539e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.359041719731015e-03 6.359041764679827e-03 4.49488e-11 1.67722e-10 2 1.741228747661806e-01 1.741228747368244e-01 2.93561e-11 5.31790e-10 3 -6.996356568205345e-02 -6.996356580832189e-02 1.26268e-10 2.96101e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.387072897800627e-01 -2.387072897023371e-01 7.77255e-11 2.58712e-10 2 2.524416504412039e-01 2.524416503526319e-01 8.85720e-11 1.59977e-10 3 7.755283293839571e-01 7.755283293571509e-01 2.68062e-11 1.88734e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.101520044371338e-01 2.101520044264684e-01 1.06654e-11 4.38108e-10 2 7.972972268365350e-01 7.972972268690535e-01 3.25184e-11 4.03708e-11 3 1.766231321453364e+00 1.766231321454630e+00 1.26565e-12 3.58692e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -9.549365515092421e-01 -9.549365514309249e-01 7.83171e-11 8.26688e-11 2 7.581930630875201e-01 7.581930630793023e-01 8.21776e-12 1.55185e-10 3 -1.130330709504459e+00 -1.130330709486553e+00 1.79055e-11 7.07469e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.353769803200208e-01 3.353769803744596e-01 5.44388e-11 6.54456e-10 2 -2.082034035097645e-01 -2.082034035701776e-01 6.04130e-11 7.49291e-10 3 -4.210013777370572e-01 -4.210013776696699e-01 6.73873e-11 3.10066e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 5.264062226553007e-02 5.264062234709870e-02 8.15686e-11 1.14187e-09 2 -8.014999155670769e-01 -8.014999155635230e-01 3.55393e-12 1.67030e-09 3 8.125041749650617e-01 8.125041749843883e-01 1.93267e-11 1.85056e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.534727483662568e-01 -4.534727483584227e-01 7.83412e-12 4.86117e-10 2 2.667516776657005e-01 2.667516776474438e-01 1.82567e-11 4.21707e-10 3 -4.322488335699582e-01 -4.322488335354518e-01 3.45064e-11 9.44725e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.275804816361796e-01 9.275804816337502e-01 2.42939e-12 2.52699e-10 2 -1.586996978034241e+00 -1.586996978041010e+00 6.76970e-12 7.29176e-10 3 -1.073181253174713e-01 -1.073181253456311e-01 2.81598e-11 7.74137e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.512615217797109e-01 -9.512615217353457e-01 4.43652e-11 3.51672e-10 2 8.865157761157880e-01 8.865157761188216e-01 3.03357e-12 7.71998e-11 3 -3.742335263630025e-02 -3.742335261519035e-02 2.11099e-11 2.06429e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.729004526380538e-01 -2.729004525732596e-01 6.47943e-11 1.27553e-10 2 -3.582224082803168e-01 -3.582224083392433e-01 5.89265e-11 1.53573e-10 3 7.214743243945867e-01 7.214743244152221e-01 2.06354e-11 5.91316e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.230339614967271e-01 -3.230339613862353e-01 1.10492e-10 2.23053e-10 2 1.634818018970876e-01 1.634818019222857e-01 2.51982e-11 7.07053e-10 3 -3.635665855019869e-01 -3.635665855776699e-01 7.56830e-11 1.72603e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.458717508380274e-01 -2.458717507645141e-01 7.35133e-11 1.85695e-10 2 -4.831175319560584e-01 -4.831175320073146e-01 5.12562e-11 1.68959e-10 3 1.914054335610490e-01 1.914054336785385e-01 1.17490e-10 9.61257e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.163950152709100e-01 5.163950153604567e-01 8.95467e-11 2.23578e-10 2 -1.256170617294986e-01 -1.256170617519105e-01 2.24119e-11 3.05309e-10 3 -3.312596080288219e-02 -3.312596090711314e-02 1.04231e-10 3.66934e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.06849e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.61472797394 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.604716788931274e+00 1.604716788943306e+00 1.20322e-11 3.65112e-11 2 1.769244198847295e+00 1.769244198829865e+00 1.74301e-11 1.80733e-10 3 1.716300599198801e+00 1.716300599186825e+00 1.19764e-11 1.13479e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.654908896081262e-01 -4.654908895823935e-01 2.57327e-11 3.73001e-11 2 -1.054505224781018e+00 -1.054505224797685e+00 1.66667e-11 3.16081e-10 3 -1.140245898056476e+00 -1.140245898100423e+00 4.39466e-11 1.04887e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.770792851789723e-01 4.770792851641042e-01 1.48681e-11 5.17644e-10 2 -7.107130381333201e-01 -7.107130380651404e-01 6.81797e-11 2.35169e-10 3 -1.548506817999892e+00 -1.548506817935563e+00 6.43290e-11 1.48694e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -8.632853770692841e-01 -8.632853770565924e-01 1.26917e-11 4.66672e-10 2 -1.800230203279475e+00 -1.800230203266118e+00 1.33571e-11 2.08011e-10 3 9.740048981294513e-01 9.740048982293570e-01 9.99056e-11 1.08668e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -2.206769147759216e-01 -2.206769147884089e-01 1.24872e-11 4.65615e-10 2 1.560451712232473e-01 1.560451712278397e-01 4.59238e-12 2.11610e-10 3 3.248447416207811e-01 3.248447416262601e-01 5.47901e-12 1.78636e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.442417121221291e-02 -7.442417127919848e-02 6.69856e-11 5.69127e-10 2 7.607519153605237e-02 7.607519152060561e-02 1.54468e-11 1.78304e-10 3 6.786033221972033e-01 6.786033221807247e-01 1.64786e-11 2.15183e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 7.483250649173413e-02 7.483250655000018e-02 5.82660e-11 2.99843e-10 2 -4.765394731415178e-01 -4.765394730989351e-01 4.25827e-11 5.23881e-10 3 -1.311890613455305e+00 -1.311890613431606e+00 2.36997e-11 5.60613e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 9.681708222175357e-01 9.681708222389301e-01 2.13944e-11 1.45235e-10 2 1.023607988181390e+00 1.023607988156983e+00 2.44069e-11 4.05951e-10 3 -4.495862795986544e-01 -4.495862795536912e-01 4.49633e-11 7.56843e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.752368498845158e-01 -1.752368499062465e-01 2.17306e-11 3.01791e-10 2 1.300608994535050e+00 1.300608994482881e+00 5.21689e-11 2.86235e-11 3 -1.327512421111784e+00 -1.327512421089111e+00 2.26732e-11 2.55637e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.409942924120464e-01 3.409942923858147e-01 2.62317e-11 2.28618e-10 2 -2.161091153166287e-01 -2.161091153475681e-01 3.09394e-11 3.97036e-10 3 -2.542876970698319e-03 -2.542876954825338e-03 1.58730e-11 7.45577e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 2.583956709651666e+00 2.583956709680937e+00 2.92713e-11 3.71724e-10 2 -4.138886277432925e-01 -4.138886278107048e-01 6.74123e-11 2.44847e-10 3 5.380527368362249e-02 5.380527363202076e-02 5.16017e-11 1.42648e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.457754986789543e+00 -1.457754986722457e+00 6.70859e-11 1.67345e-10 2 1.687583499314052e+00 1.687583499298085e+00 1.59672e-11 3.47537e-10 3 -1.557211114262235e+00 -1.557211114243347e+00 1.88884e-11 2.75858e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 6.204877448166141e-01 6.204877448185701e-01 1.95599e-12 4.06135e-10 2 1.187211166230518e+00 1.187211166163209e+00 6.73090e-11 3.35262e-10 3 7.001757304818663e-01 7.001757305001624e-01 1.82960e-11 5.18127e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.705517490617285e+00 -1.705517490611499e+00 5.78537e-12 2.29779e-10 2 -1.956217298678597e+00 -1.956217298627526e+00 5.10714e-11 9.82598e-11 3 2.093614857307307e+00 2.093614857303284e+00 4.02345e-12 1.52665e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.470820994976146e-01 -7.470820995671755e-01 6.95609e-11 3.31316e-10 2 5.378619604264455e-02 5.378619612152320e-02 7.88786e-11 1.00367e-10 3 -8.480812976375638e-01 -8.480812976119624e-01 2.56014e-11 3.30759e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.083186697599727e+00 -1.083186697538709e+00 6.10179e-11 4.24245e-09 * 2 1.264810968909036e+00 1.264810968881688e+00 2.73481e-11 1.59280e-09 * 3 -4.497653600040288e+00 -4.497653600160302e+00 1.20014e-10 8.93103e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.117603603021202e-01 -6.117603603063128e-01 4.19254e-12 4.27499e-11 2 -1.270809402183508e+00 -1.270809402092311e+00 9.11975e-11 3.57318e-10 3 -2.237397436479466e-01 -2.237397436847361e-01 3.67896e-11 9.60060e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.571028896421601e+00 -1.571028896435272e+00 1.36704e-11 1.63698e-10 2 3.521098068457884e-02 3.521098071740462e-02 3.28258e-11 1.35545e-09 3 -1.298384518352411e+00 -1.298384518408476e+00 5.60649e-11 9.97777e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.827663775969942e-02 1.827663764831809e-02 1.11381e-10 4.60567e-10 2 -5.560052135979398e-01 -5.560052135246776e-01 7.32622e-11 6.92691e-10 3 -1.775638617582956e-01 -1.775638618639021e-01 1.05606e-10 8.68641e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.225225200077368e-03 -9.225225221837831e-03 2.17605e-11 4.63960e-10 2 1.556889528466448e+00 1.556889528440519e+00 2.59293e-11 3.39916e-10 3 1.220051583077644e+00 1.220051583063732e+00 1.39115e-11 9.61293e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -3.306907156620911e-01 -3.306907158275419e-01 1.65451e-10 2.34926e-10 2 -1.099557241231015e+00 -1.099557241220619e+00 1.03959e-11 3.09266e-10 3 2.316421247503055e+00 2.316421247556244e+00 5.31886e-11 2.16156e-07 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.229935502084365e-02 1.229935507653403e-02 5.56904e-11 2.34639e-10 2 1.304478221279194e+00 1.304478221367237e+00 8.80431e-11 3.91954e-10 3 1.265862953163016e+00 1.265862953217172e+00 5.41558e-11 3.15274e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.391924943662552e+00 -1.391924943659975e+00 2.57683e-12 1.22451e-10 2 1.502183058430460e+00 1.502183058323290e+00 1.07170e-10 3.16935e-10 3 -2.121868254788160e+00 -2.121868254803938e+00 1.57776e-11 3.61791e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.945144883702462e+00 1.945144883689946e+00 1.25164e-11 3.24783e-10 2 -3.086659876204576e-02 -3.086659877141316e-02 9.36740e-12 3.06814e-10 3 8.380238839207269e-01 8.380238838886495e-01 3.20775e-11 1.54129e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.125745944761875e+00 -2.125745944784372e+00 2.24967e-11 4.17618e-10 2 -2.252828290668061e+00 -2.252828290641436e+00 2.66245e-11 1.30434e-09 3 4.317090633061532e-01 4.317090633237402e-01 1.75870e-11 5.83932e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.876495076579657e+00 1.876495076427124e+00 1.52533e-10 2.54327e-10 2 1.874737622342621e+00 1.874737622381208e+00 3.85869e-11 1.57774e-09 * 3 -7.844931099078341e-01 -7.844931100592164e-01 1.51382e-10 2.21104e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.226714605465502e+00 1.226714605555739e+00 9.02374e-11 7.45828e-10 2 -1.185925440441161e+00 -1.185925440498459e+00 5.72979e-11 2.10105e-10 3 2.344937749068373e+00 2.344937749067008e+00 1.36513e-12 1.32386e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.801875935346921e-01 -3.801875935665321e-01 3.18400e-11 4.28554e-10 2 6.605902558684650e-02 6.605902556229575e-02 2.45508e-11 6.84860e-10 3 1.350278010602161e-01 1.350278009847638e-01 7.54524e-11 7.12977e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.602977695183686e-01 -9.602977696529182e-01 1.34550e-10 3.03030e-10 2 -2.286928130552494e+00 -2.286928130410088e+00 1.42406e-10 9.96994e-11 3 8.331820815486458e-01 8.331820815206635e-01 2.79823e-11 1.94795e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.429555855964644e+00 3.429555856001266e+00 3.66214e-11 9.68746e-10 2 1.510860991569568e+00 1.510860991579563e+00 9.99578e-12 1.97526e-09 * 3 4.780511949985389e-01 4.780511950074835e-01 8.94462e-12 4.15527e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.092342904101585e-02 -3.092342898370203e-02 5.73138e-11 3.96180e-10 2 -1.107856528562996e+00 -1.107856528498250e+00 6.47464e-11 3.16657e-10 3 4.699194046864493e-01 4.699194046983540e-01 1.19048e-11 4.43578e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -9.742842090340271e-01 -9.742842090733126e-01 3.92855e-11 6.25486e-10 2 4.958702389406783e-02 4.958702395131915e-02 5.72513e-11 3.13181e-10 3 4.147440226356932e-01 4.147440226480291e-01 1.23360e-11 5.47108e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 10, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.24213e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Cu | a0 = 3.73177918923 | (Configuration in file "config-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.004250356461468e+00 1.337100179010342e+00 3.32850e-01 1.21753e-10 2 1.265973960794050e+00 1.456494718322425e+00 1.90521e-01 3.46734e-09 3 1.455964967204272e+00 1.755756998267989e+00 2.99792e-01 6.49752e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.749566944632547e+00 -4.887307010432657e+00 1.37740e-01 6.22314e-10 2 -1.065534815112348e+00 -1.297757679296029e+00 2.32223e-01 6.09591e-09 3 -5.136616498245070e+00 -5.223194721201383e+00 8.65782e-02 1.25133e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.157018031723200e+00 9.766114339851685e-01 1.80407e-01 7.21341e-09 2 -2.830210318186211e+00 -2.924324720599400e+00 9.41144e-02 1.18678e-09 3 -2.971864638086342e+00 -3.182595451858548e+00 2.10731e-01 1.10643e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.100336641092788e+00 -1.388942984883766e+00 2.88606e-01 7.07690e-10 2 -4.698136254777943e-01 -4.638707551689586e-01 5.94287e-03 1.03395e-09 3 -3.384341164602198e-01 -5.266589441315161e-01 1.88225e-01 1.48587e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.835866103253714e-01 4.064043110326687e-01 2.28177e-02 3.09381e-10 2 -6.005963064497652e-01 -7.262365605726888e-01 1.25640e-01 1.85057e-09 3 -4.068858233476230e-01 -4.833792670296746e-01 7.64934e-02 2.12510e-08 * ----------------------------------------------------------------------------------------------------- 6 Al 1 9.633742471361038e-01 1.186824605290038e+00 2.23450e-01 8.11629e-11 2 -1.235963723340139e+00 -1.282980616421515e+00 4.70169e-02 8.64311e-10 3 -2.102467009505487e-01 -2.681597578693168e-01 5.79131e-02 1.31796e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -2.688979408450664e-01 -2.327098058129285e-01 3.61881e-02 2.84743e-10 2 -4.510176611698610e-01 -5.795479483678031e-01 1.28530e-01 6.11375e-11 3 -2.915901964621889e-01 -5.178089856101000e-01 2.26219e-01 7.41788e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 4.474242846644382e+00 4.446063479997883e+00 2.81794e-02 1.09349e-09 2 3.355909820637676e-01 2.918078756919000e-01 4.37831e-02 4.07689e-10 3 4.523962632897099e+00 4.523775568490692e+00 1.87064e-04 1.40743e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -7.997893506306659e-01 -9.235651644925553e-01 1.23776e-01 1.35029e-08 2 -5.169137027865267e-02 -1.352350232029663e-01 8.35437e-02 6.72555e-10 3 -1.642050706331650e+00 -1.827943097837307e+00 1.85892e-01 7.18243e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.037714134917405e-01 2.128951922248757e-01 9.12378e-03 3.96130e-10 2 -3.302726025101839e-01 -2.898130350729182e-01 4.04596e-02 5.47158e-10 3 2.538050403668607e-01 1.551150914551519e-01 9.86899e-02 4.62780e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.906999555448770e+00 1.895773796629906e+00 1.12258e-02 1.06319e-09 2 -1.014975651249425e-01 -9.570539744607015e-02 5.79217e-03 6.72361e-10 3 9.143221408211678e-01 8.960833682624889e-01 1.82388e-02 1.38914e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -9.424826071388315e-01 -1.078195813148798e+00 1.35713e-01 2.94397e-10 2 2.329934934578556e+00 2.451089945050641e+00 1.21155e-01 9.20684e-10 3 -5.365515525796735e-01 -4.908315909261062e-01 4.57200e-02 9.80451e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 3.006340022166723e-01 2.251187076864364e-01 7.55153e-02 4.62753e-10 2 2.766720994605954e+00 2.982187065625606e+00 2.15466e-01 7.50902e-10 3 -2.846878094783369e-01 -5.392990014386149e-01 2.54611e-01 8.22718e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.466483425643532e-01 -5.743184900165950e-01 2.76701e-02 5.10860e-10 2 -7.195984866821209e-01 -7.569740579872535e-01 3.73756e-02 1.42191e-09 3 6.930398986634202e-01 7.765937905236012e-01 8.35539e-02 7.19606e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.169321475963383e+00 1.330099639904724e+00 1.60778e-01 7.10354e-10 2 -7.227958678697584e-01 -6.797960136689527e-01 4.29999e-02 7.89394e-10 3 -3.921584318461825e+00 -3.988018361328411e+00 6.64340e-02 3.52471e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -7.811835184598781e-01 -6.173814902391309e-01 1.63802e-01 4.34916e-09 2 9.600896323719263e-01 1.165167599408633e+00 2.05078e-01 1.46599e-08 * 3 -1.141644876224486e+00 -1.273777190441180e+00 1.32132e-01 3.66041e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -4.035319577534339e+00 -4.051651865255335e+00 1.63323e-02 4.26541e-09 2 -1.840171041302127e+00 -1.970632720912167e+00 1.30462e-01 5.31362e-10 3 1.672090858683174e+00 1.665899622414526e+00 6.19124e-03 2.40316e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.381360518426396e+00 2.382550083145212e+00 1.18956e-03 1.35625e-09 2 3.174685915754220e+00 3.106721655863068e+00 6.79643e-02 9.65658e-10 3 7.293222572091778e-01 7.232615293853240e-01 6.06073e-03 6.76514e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.890041341705111e-01 6.349737773804426e-01 5.40304e-02 3.35004e-09 2 -5.240916101315788e-01 -6.545469901902523e-01 1.30455e-01 1.30346e-09 3 1.220070697475438e+00 1.308527840525494e+00 8.84571e-02 1.73474e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.834003288766017e-01 -5.146388613422381e-01 1.31239e-01 4.69243e-09 2 6.578979741528077e-01 7.466997831248020e-01 8.88018e-02 8.28898e-11 3 3.450146429936584e-01 5.009242816631656e-01 1.55910e-01 4.12251e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.467402654427151e+00 1.939254511619727e+00 5.28148e-01 6.34029e-09 2 4.681139857814533e-01 3.503540329609096e-01 1.17760e-01 4.28986e-10 3 1.434491904840117e+00 7.951815447267537e-01 6.39310e-01 6.17818e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 -1.909900126024627e-02 1.404834565820951e-01 1.59582e-01 8.17769e-11 2 -1.908656061278332e+00 -1.909536056560325e+00 8.79995e-04 1.06959e-09 3 3.244389113004525e+00 3.271569979616421e+00 2.71809e-02 7.78011e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.086774983285377e+00 -2.010330933543083e+00 1.07644e+00 7.80351e-10 2 2.273719522612427e+00 1.779012241183873e+00 4.94707e-01 6.89164e-09 3 -3.031745538272364e+00 -2.196869948515409e+00 8.34876e-01 8.50756e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.368332169165008e-01 5.992270787973135e-01 3.37606e-01 3.95454e-09 2 -5.991966704268109e-01 -1.905147162738587e-01 4.08682e-01 3.08210e-10 3 -9.916625536586570e-01 -9.274435258583368e-01 6.42190e-02 1.72049e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.482453694225755e-01 -9.391770290760456e-01 1.90932e-01 1.18847e-09 2 -1.544220687879680e+00 -1.599948975096675e+00 5.57283e-02 1.00481e-08 3 1.350655285397758e+00 1.273648467637634e+00 7.70068e-02 3.92328e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 6.721121460750143e-01 6.638465382599260e-01 8.26561e-03 1.61919e-08 * 2 8.542967504100408e-01 1.011985608036027e+00 1.57689e-01 2.62095e-09 3 2.919007467731743e-01 4.429886439441401e-01 1.51088e-01 2.81486e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.543341951420153e-01 8.098799838243069e-02 7.33462e-02 4.95388e-09 2 -5.279624727182065e-01 -5.698976082226577e-01 4.19351e-02 3.03191e-10 3 -4.077433793562035e-01 -3.065442965545762e-01 1.01199e-01 2.24455e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -8.524433539730757e-02 -9.222361406821969e-02 6.97928e-03 1.21063e-09 2 4.008696960718269e-02 1.121607122246473e-01 7.20737e-02 1.92445e-09 3 4.077898443351814e-02 1.290754649295516e-01 8.82965e-02 2.04013e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.328288786637202e+00 -1.528080249610979e+00 1.99791e-01 5.17816e-09 2 -9.133562401805662e-01 -1.029535890693795e+00 1.16180e-01 2.00381e-09 3 1.497867599452171e+00 1.638554434853293e+00 1.40687e-01 8.10713e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 9.446290561005699e-01 1.051951463671519e+00 1.07322e-01 4.36438e-10 2 2.001923031663062e+00 2.107268456774545e+00 1.05345e-01 9.28316e-09 3 2.057320017678870e+00 2.007990465813604e+00 4.93296e-02 8.90984e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.637937024781504e-01 -5.748710179340615e-02 1.06307e-01 2.27901e-09 2 -7.751629777604440e-01 -8.059071472722068e-01 3.07442e-02 1.28261e-10 3 -3.855282266729351e-01 -2.907191150240545e-01 9.48091e-02 1.25056e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 -7.698030304133184e-01 -6.141558284726760e-01 1.55647e-01 8.71961e-11 2 8.277544948407103e-02 4.018122277089624e-01 3.19037e-01 2.41404e-10 3 -2.615985330627958e-02 1.782961525227412e-01 2.04456e-01 7.64723e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.