!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 Supported species : Re W 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 = Re | a0 = 3.8976497650146484 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 1.863837821671008e+00 1.863837821676495e+00 5.48717e-12 3.14863e-10 2 1.853720991451192e+00 1.853720991423996e+00 2.71960e-11 2.02271e-09 3 2.114884662769034e+00 2.114884662747460e+00 2.15747e-11 2.31529e-10 ----------------------------------------------------------------------------------------------------- 2 Re 1 8.538246558061860e-02 8.538246560904540e-02 2.84268e-11 9.86582e-10 2 5.784600031698193e-01 5.784600030998319e-01 6.99873e-11 7.90040e-10 3 2.688613673962661e+00 2.688613673890820e+00 7.18412e-11 7.60023e-11 ----------------------------------------------------------------------------------------------------- 3 Re 1 5.653122072957584e-01 5.653122073150563e-01 1.92979e-11 1.99665e-10 2 2.115667952315638e+00 2.115667952312522e+00 3.11573e-12 1.28946e-10 3 3.734165693441800e-01 3.734165693894590e-01 4.52790e-11 8.76523e-11 ----------------------------------------------------------------------------------------------------- 4 Re 1 2.583232544586803e+00 2.583232544157170e+00 4.29633e-10 1.28481e-09 2 -3.938337592558021e-01 -3.938337594037322e-01 1.47930e-10 9.41244e-10 3 -1.240474895764099e-01 -1.240474895831073e-01 6.69748e-12 5.17919e-10 ----------------------------------------------------------------------------------------------------- 5 Re 1 -4.506443510050473e-01 -4.506443510371664e-01 3.21191e-11 3.29215e-10 2 1.922746927594122e+00 1.922746927655836e+00 6.17146e-11 5.04804e-10 3 1.625938458559613e+00 1.625938458605503e+00 4.58908e-11 1.21452e-07 * ----------------------------------------------------------------------------------------------------- 6 Re 1 -2.458180017987041e+00 -2.458180017940110e+00 4.69313e-11 1.15215e-10 2 9.036714737232882e-01 9.036714736460606e-01 7.72276e-11 2.30739e-11 3 2.418927097970939e+00 2.418927097968765e+00 2.17382e-12 5.03437e-10 ----------------------------------------------------------------------------------------------------- 7 Re 1 -9.750816089306567e-01 -9.750816089524987e-01 2.18421e-11 1.33495e-07 * 2 -8.226917573866017e-01 -8.226917575337791e-01 1.47177e-10 1.84545e-09 3 -1.655772803778982e+00 -1.655772803757484e+00 2.14975e-11 3.41756e-10 ----------------------------------------------------------------------------------------------------- 8 Re 1 -2.979892590595734e+00 -2.979892590595037e+00 6.96332e-13 2.07837e-10 2 -3.919962879206267e+00 -3.919962879171833e+00 3.44342e-11 7.81481e-10 3 -1.013387524655755e+00 -1.013387524631472e+00 2.42830e-11 1.57458e-10 ----------------------------------------------------------------------------------------------------- 9 Re 1 1.611638852862049e+00 1.611638852738862e+00 1.23187e-10 9.46499e-10 2 -5.143692163472984e-01 -5.143692162689809e-01 7.83175e-11 3.72655e-09 3 2.102327433766739e+00 2.102327433695393e+00 7.13456e-11 1.14855e-10 ----------------------------------------------------------------------------------------------------- 10 Re 1 -1.737247385731118e-01 -1.737247385773259e-01 4.21410e-12 8.63341e-11 2 -1.555000181442104e+00 -1.555000181368167e+00 7.39373e-11 1.05521e-10 3 1.450978254675539e+00 1.450978254690692e+00 1.51539e-11 1.53052e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 -1.139769891420998e+00 -1.139769891424187e+00 3.18923e-12 7.29470e-11 2 -7.881498133016930e-01 -7.881498132535120e-01 4.81810e-11 1.97401e-10 3 1.335163379598449e-01 1.335163379403203e-01 1.95246e-11 3.35169e-10 ----------------------------------------------------------------------------------------------------- 12 Re 1 2.062451802353731e+00 2.062451802460906e+00 1.07174e-10 4.12892e-11 2 -1.831831783232262e+00 -1.831831783231330e+00 9.32365e-13 8.27078e-11 3 6.850822627080701e-02 6.850822627126289e-02 4.55885e-13 1.29365e-10 ----------------------------------------------------------------------------------------------------- 13 Re 1 -1.084395059668649e+00 -1.084395059694595e+00 2.59461e-11 3.71061e-11 2 -1.178527008075075e+00 -1.178527007971234e+00 1.03841e-10 1.06843e-09 3 -2.212847307300690e+00 -2.212847307301733e+00 1.04228e-12 3.53615e-10 ----------------------------------------------------------------------------------------------------- 14 Re 1 -1.763014028446826e+00 -1.763014028455541e+00 8.71525e-12 2.07026e-11 2 -1.536708741124895e+00 -1.536708741095081e+00 2.98144e-11 1.18084e-10 3 1.843804298854569e+00 1.843804298852078e+00 2.49067e-12 2.64644e-11 ----------------------------------------------------------------------------------------------------- 15 Re 1 3.514212554349704e+00 3.514212554434834e+00 8.51292e-11 2.19628e-10 2 1.553578179662927e+00 1.553578179657762e+00 5.16520e-12 7.93376e-11 3 7.797710115041692e-01 7.797710114955330e-01 8.63620e-12 3.25324e-11 ----------------------------------------------------------------------------------------------------- 16 Re 1 3.361051491597822e-01 3.361051491641471e-01 4.36495e-12 2.26111e-10 2 1.006538315726974e+00 1.006538315632860e+00 9.41143e-11 2.69045e-10 3 3.184518970353529e-01 3.184518969781793e-01 5.71737e-11 1.07583e-09 ----------------------------------------------------------------------------------------------------- 17 Re 1 1.665562934788443e+00 1.665562935716649e+00 9.28206e-10 4.44326e-09 2 1.597487412314526e+00 1.597487412663100e+00 3.48574e-10 1.87422e-09 3 -3.983137958819991e-01 -3.983137957410832e-01 1.40916e-10 2.09039e-09 ----------------------------------------------------------------------------------------------------- 18 Re 1 1.011415630128669e+00 1.011415634327477e+00 4.19881e-09 8.07688e-09 * 2 9.921701991180840e-01 9.921701973354862e-01 1.78260e-09 8.50561e-09 * 3 -1.368040962657069e+00 -1.368040962444987e+00 2.12083e-10 1.57932e-09 ----------------------------------------------------------------------------------------------------- 19 Re 1 -1.531001726344969e-01 -1.531001729009407e-01 2.66444e-10 6.44535e-10 2 1.378055841674644e+00 1.378055841864501e+00 1.89857e-10 7.58821e-10 3 -1.505718868855291e+00 -1.505718868956926e+00 1.01634e-10 1.66110e-09 ----------------------------------------------------------------------------------------------------- 20 Re 1 2.096404178007247e+00 2.096404177917678e+00 8.95688e-11 3.09257e-10 2 5.626155143322447e-01 5.626155143682291e-01 3.59844e-11 7.83914e-11 3 -1.651282294284961e+00 -1.651282294232670e+00 5.22915e-11 3.13227e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 -1.368082851526932e+00 -1.368082851609551e+00 8.26192e-11 1.12081e-10 2 1.999332979965633e+00 1.999332979959931e+00 5.70188e-12 2.50057e-10 3 -2.058745238548937e-01 -2.058745238413384e-01 1.35553e-11 7.82195e-11 ----------------------------------------------------------------------------------------------------- 22 Re 1 -1.219857339311507e+00 -1.219857339310221e+00 1.28564e-12 2.55630e-10 2 2.476633281696949e+00 2.476633281792157e+00 9.52074e-11 1.73070e-10 3 2.641433157225459e+00 2.641433157034989e+00 1.90470e-10 5.79146e-10 ----------------------------------------------------------------------------------------------------- 23 Re 1 -2.038930821446817e+00 -2.038930821449656e+00 2.83817e-12 2.07815e-10 2 1.811480536303357e+00 1.811480536282601e+00 2.07558e-11 1.79772e-11 3 -2.152140156085133e+00 -2.152140156088473e+00 3.33999e-12 6.06548e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 8.429476089236482e-01 8.429476093547897e-01 4.31142e-10 8.09420e-10 2 6.814092406271767e-01 6.814092406150054e-01 1.21713e-11 1.50564e-09 3 -2.229755901508153e+00 -2.229755901611295e+00 1.03141e-10 4.07247e-10 ----------------------------------------------------------------------------------------------------- 25 Re 1 5.282698067905199e-01 5.282698068245090e-01 3.39890e-11 1.82931e-10 2 -9.692881492335345e-02 -9.692881491161245e-02 1.17410e-11 7.99450e-11 3 1.173999560190105e-01 1.173999560313032e-01 1.22927e-11 2.10096e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 -4.725822200046066e-01 -4.725822200543140e-01 4.97073e-11 6.56632e-09 * 2 -6.862267913783702e-01 -6.862267914262997e-01 4.79295e-11 9.54030e-10 3 -6.255954458308410e-01 -6.255954458476125e-01 1.67715e-11 2.76088e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 1.298730990224237e+00 1.298730990256042e+00 3.18050e-11 1.63403e-10 2 -2.246216015979039e+00 -2.246216015876587e+00 1.02452e-10 4.15371e-09 3 -1.571509210463823e+00 -1.571509210413629e+00 5.01938e-11 2.12089e-10 ----------------------------------------------------------------------------------------------------- 28 Re 1 7.954659132591351e-01 7.954659134788317e-01 2.19697e-10 1.01766e-09 2 -5.288816685993328e-01 -5.288816683672745e-01 2.32058e-10 3.33398e-08 * 3 -1.174053163487362e+00 -1.174053163495282e+00 7.91922e-12 3.58097e-10 ----------------------------------------------------------------------------------------------------- 29 Re 1 -7.235744410744402e-01 -7.235744410567767e-01 1.76635e-11 2.13037e-09 2 -1.123028423955116e+00 -1.123028423977039e+00 2.19236e-11 1.29222e-09 3 2.772828330340754e+00 2.772828330126247e+00 2.14507e-10 1.50670e-09 ----------------------------------------------------------------------------------------------------- 30 Re 1 -2.091289401754308e+00 -2.091289402157811e+00 4.03503e-10 2.23175e-09 2 -1.686554744662552e+00 -1.686554744648470e+00 1.40821e-11 4.37561e-10 3 -2.498779158171154e-01 -2.498779165437015e-01 7.26586e-10 2.10740e-09 ----------------------------------------------------------------------------------------------------- 31 Re 1 -1.698882338534810e+00 -1.698882338531328e+00 3.48166e-12 3.63847e-10 2 -1.013795268689263e+00 -1.013795268828497e+00 1.39234e-10 8.00022e-10 3 -1.631227513549799e+00 -1.631227513731228e+00 1.81429e-10 1.80835e-09 ----------------------------------------------------------------------------------------------------- 32 Re 1 -6.996858706537334e-02 -6.996858687128077e-02 1.94093e-10 2.69994e-09 2 -1.510861982117552e+00 -1.510861982064209e+00 5.33427e-11 5.41488e-10 3 -1.681354488670392e+00 -1.681354488203434e+00 4.66958e-10 1.48900e-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 discontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 2.90776e-09 max{|F_numer|, 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 = W | a0 = 3.7955026626586914 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.829477243154619e+00 1.829477243153941e+00 6.78124e-13 2.95515e-10 2 1.314209798556808e+00 1.314209798561445e+00 4.63696e-12 3.26119e-10 3 1.160980212035475e+00 1.160980212000180e+00 3.52949e-11 4.40146e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -8.190560590258887e+00 -8.190560589447596e+00 8.11291e-10 2.34548e-10 2 6.073120087490216e+00 6.073120087424640e+00 6.55760e-11 8.85155e-10 3 -5.403922622042417e+00 -5.403922621884373e+00 1.58044e-10 2.06713e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -5.196878883397768e+00 -5.196878883274741e+00 1.23027e-10 2.47578e-09 2 -6.097390378369532e+00 -6.097390378613152e+00 2.43620e-10 1.78988e-09 3 3.327687184817811e+00 3.327687184658650e+00 1.59161e-10 3.52032e-09 ----------------------------------------------------------------------------------------------------- 4 W 1 -2.740030388480009e+00 -2.740030388486769e+00 6.75948e-12 3.55982e-09 2 -6.998779175412126e-02 -6.998779199722785e-02 2.43107e-10 6.48401e-10 3 4.351617101276218e-01 4.351617101780439e-01 5.04222e-11 1.97380e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 7.450799010816806e+00 7.450799010879243e+00 6.24372e-11 4.99542e-10 2 -7.481281595137362e+00 -7.481281594975203e+00 1.62158e-10 5.06505e-10 3 -3.555256822166215e+00 -3.555256822133320e+00 3.28955e-11 4.80385e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -1.356613021977148e+00 -1.356613021817715e+00 1.59433e-10 1.32681e-09 2 -5.596428129935206e-01 -5.596428125603747e-01 4.33146e-10 1.90184e-09 3 6.633583235668805e-02 6.633583213421014e-02 2.22478e-10 6.31953e-09 ----------------------------------------------------------------------------------------------------- 7 W 1 -1.749824196999294e+00 -1.749824196982637e+00 1.66562e-11 3.12831e-10 2 6.597767960630121e-01 6.597767954037241e-01 6.59288e-10 6.38865e-10 3 1.027489713657239e+00 1.027489713929482e+00 2.72242e-10 5.05642e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 6.304740339648989e+00 6.304740339744658e+00 9.56693e-11 5.72628e-10 2 3.292795110882485e+00 3.292795110583343e+00 2.99142e-10 3.59166e-10 3 4.589822825450178e+00 4.589822825288771e+00 1.61408e-10 2.58815e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 1.105185266352591e-01 1.105185270854874e-01 4.50228e-10 9.51675e-10 2 -2.121196065119537e+00 -2.121196065492217e+00 3.72680e-10 6.89778e-10 3 1.540961473831746e+00 1.540961474025009e+00 1.93263e-10 6.28767e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -4.652137229118603e+00 -4.652137229111767e+00 6.83631e-12 1.20081e-09 2 2.655969277655170e+00 2.655969277950455e+00 2.95285e-10 3.56812e-10 3 -3.696452853826830e+00 -3.696452854106650e+00 2.79821e-10 3.41257e-09 ----------------------------------------------------------------------------------------------------- 11 W 1 -4.075250862193766e+00 -4.075250862209832e+00 1.60663e-11 4.72750e-10 2 6.809879735225691e-01 6.809879735717780e-01 4.92089e-11 2.84963e-09 3 -1.469014383351422e+00 -1.469014383921284e+00 5.69862e-10 8.37275e-11 ----------------------------------------------------------------------------------------------------- 12 W 1 1.658333412337935e+00 1.658333412352927e+00 1.49916e-11 1.62025e-10 2 1.073016758934178e-01 1.073016758425000e-01 5.09178e-11 3.12377e-10 3 -1.301566066738445e+00 -1.301566066724039e+00 1.44060e-11 6.33735e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 3.475083342794205e+00 3.475083342805360e+00 1.11551e-11 6.94043e-10 2 -2.251649227425187e+00 -2.251649227114976e+00 3.10211e-10 3.79025e-09 3 -2.673926341390688e+00 -2.673926341596858e+00 2.06169e-10 1.79851e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 -1.491276182427548e+00 -1.491276182449806e+00 2.22578e-11 3.38784e-10 2 -1.514277106671157e+00 -1.514277106618134e+00 5.30236e-11 2.18393e-08 * 3 1.699684344118140e+00 1.699684344158244e+00 4.01046e-11 2.30303e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 -2.083030254966385e-01 -2.083030254656300e-01 3.10084e-11 3.29486e-09 2 -8.652695528875798e-01 -8.652695533959878e-01 5.08408e-10 5.04922e-10 3 -2.220258623155869e+00 -2.220258623366271e+00 2.10402e-10 1.78642e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 5.994583160023234e+00 5.994583159963812e+00 5.94218e-11 9.43924e-09 * 2 5.666319118058844e+00 5.666319118204315e+00 1.45471e-10 1.95868e-10 3 3.657666071093134e+00 3.657666071106340e+00 1.32054e-11 7.35815e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.355966596734016e+00 -1.355966596891869e+00 1.57853e-10 3.62101e-10 2 -1.516148527310533e+00 -1.516148527501256e+00 1.90723e-10 7.91442e-11 3 -4.319828584445819e+00 -4.319828584488710e+00 4.28910e-11 2.04611e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.313833836422881e+00 -1.313833836757199e+00 3.34318e-10 5.10430e-09 2 8.872059187717998e+00 8.872059187692912e+00 2.50857e-11 3.55276e-08 * 3 -1.005239283937577e+01 -1.005239283939895e+01 2.31761e-11 1.06131e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 2.010382794067469e+00 2.010382794082186e+00 1.47176e-11 2.59361e-10 2 -7.705972563307930e+00 -7.705972563327053e+00 1.91225e-11 1.31350e-10 3 9.374056900549329e+00 9.374056900478420e+00 7.09086e-11 9.55113e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -6.925990592722755e+00 -6.925990592691018e+00 3.17373e-11 9.05551e-10 2 4.140084803954737e+00 4.140084804216396e+00 2.61658e-10 3.32761e-09 3 2.731866744892434e+00 2.731866744957826e+00 6.53921e-11 1.16485e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 4.734905607935703e+00 4.734905607247862e+00 6.87841e-10 5.65171e-10 2 -4.976011271573515e+00 -4.976011271651770e+00 7.82556e-11 2.31614e-10 3 -4.078588961218488e+00 -4.078588961768832e+00 5.50345e-10 2.78161e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 1.131107486133565e+00 1.131107486198553e+00 6.49878e-11 3.13041e-10 2 1.810455251580888e+00 1.810455251950216e+00 3.69327e-10 2.49076e-10 3 -3.000643767254021e+00 -3.000643766811322e+00 4.42700e-10 2.85386e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 2.818711557326346e+00 2.818711557329040e+00 2.69385e-12 3.56667e-10 2 -2.082675835179857e+00 -2.082675835178669e+00 1.18749e-12 1.14177e-10 3 1.681426888487499e+00 1.681426888559527e+00 7.20279e-11 1.19432e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 -2.661078096911229e+00 -2.661078096790220e+00 1.21009e-10 4.64242e-09 2 -3.086535021245294e+00 -3.086535021102530e+00 1.42765e-10 1.26874e-10 3 3.587447327925097e+00 3.587447327961463e+00 3.63665e-11 4.06103e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -1.124856786658468e+00 -1.124856786834234e+00 1.75766e-10 1.60575e-09 2 -3.273377578343508e+00 -3.273377578560112e+00 2.16604e-10 1.63881e-10 3 2.013400931215447e+00 2.013400931068529e+00 1.46918e-10 6.31598e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 4.069456542133694e-01 4.069456542878660e-01 7.44966e-11 4.37573e-09 2 3.363724679988637e+00 3.363724679642640e+00 3.45997e-10 3.01013e-09 3 -3.607239825454480e+00 -3.607239824786913e+00 6.67567e-10 5.87361e-09 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.811184473236951e+00 -1.811184472291346e+00 9.45605e-10 5.70287e-10 2 5.769066904800848e+00 5.769066904923108e+00 1.22260e-10 3.41671e-09 3 3.864309451556475e+00 3.864309450956940e+00 5.99535e-10 3.38049e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 -7.872978283713550e-02 -7.872978293472797e-02 9.75925e-11 1.69466e-10 2 -7.511680257946804e-01 -7.511680257318178e-01 6.28626e-11 2.25564e-09 3 7.564052581283865e-01 7.564052579907846e-01 1.37602e-10 3.67397e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 1.797296427239412e+00 1.797296426697472e+00 5.41939e-10 1.78391e-10 2 -6.311542861926695e+00 -6.311542861950463e+00 2.37685e-11 1.53557e-10 3 2.301791271640150e+00 2.301791271672543e+00 3.23936e-11 4.00319e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 2.716427495942143e+00 2.716427496158037e+00 2.15894e-10 6.59643e-09 2 4.311258142297659e+00 4.311258142353553e+00 5.58948e-11 1.72984e-08 * 3 2.515168734524199e+00 2.515168734322169e+00 2.02030e-10 9.53167e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 1.919202229182878e+00 1.919202229176828e+00 6.05005e-12 3.01796e-09 2 3.577229153179304e+00 3.577229153193410e+00 1.41065e-11 7.11554e-09 3 -7.876980349302719e-01 -7.876980351182304e-01 1.87959e-10 5.41662e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 5.740002584211635e-01 5.740002583241427e-01 9.70208e-11 7.90266e-10 2 -1.630231746602583e+00 -1.630231746447002e+00 1.55581e-10 2.30064e-09 3 -1.648731510563115e-01 -1.648731511082420e-01 5.19305e-11 2.22481e-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 discontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 4.07378e-09 max{|F_numer|, 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 = Re W | a0 = 3.9735601548222803 | (Configuration in file "config-ReW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 1.803970950511785e+00 1.803970950539782e+00 2.79969e-11 2.39696e-10 2 1.145685525359330e+00 1.145685525376589e+00 1.72589e-11 4.11519e-10 3 2.080491489719127e+00 2.080491489752373e+00 3.32454e-11 2.09339e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -3.893176347924121e+00 -3.893176347927604e+00 3.48388e-12 7.63223e-10 2 1.962180625128172e+00 1.962180625021823e+00 1.06349e-10 1.93764e-09 3 -8.706598986947151e-01 -8.706598986594423e-01 3.52728e-11 2.61575e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 -3.747541156273933e+00 -3.747541156185243e+00 8.86904e-11 8.45939e-10 2 -3.232199010242042e+00 -3.232199010445547e+00 2.03504e-10 3.42518e-09 * 3 1.191201277235037e+00 1.191201277247465e+00 1.24278e-11 7.70444e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 9.690776245836744e-01 9.690776245587752e-01 2.48992e-11 4.40792e-10 2 1.309812383956306e+00 1.309812384150906e+00 1.94599e-10 8.40534e-11 3 -1.354618661964768e+00 -1.354618661944321e+00 2.04470e-11 8.86757e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 2.945692173100288e+00 2.945692173165978e+00 6.56901e-11 1.42904e-09 2 -3.610964221025435e+00 -3.610964221055974e+00 3.05387e-11 2.26520e-09 3 -2.845639349858751e+00 -2.845639349756726e+00 1.02025e-10 1.97058e-09 ----------------------------------------------------------------------------------------------------- 6 W 1 1.737089265561034e+00 1.737089265306164e+00 2.54870e-10 3.82958e-11 2 -4.260314360783425e-01 -4.260314361739685e-01 9.56260e-11 4.90451e-10 3 -1.113022776232274e+00 -1.113022776245586e+00 1.33118e-11 5.66929e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -1.858690233622586e+00 -1.858690233622651e+00 6.50591e-14 2.28272e-10 2 6.516045295425528e-01 6.516045297238376e-01 1.81285e-10 2.27760e-10 3 -7.977423257058477e-01 -7.977423256709208e-01 3.49268e-11 6.08650e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 2.093477610362666e+00 2.093477610411107e+00 4.84408e-11 9.18428e-10 2 4.854798666315308e+00 4.854798666455944e+00 1.40636e-10 2.70426e-10 3 6.204591336641099e+00 6.204591336618645e+00 2.24540e-11 6.50327e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 1.670564351317968e-01 1.670564351674545e-01 3.56577e-11 5.34936e-09 * 2 -9.073067080315775e-01 -9.073067080487884e-01 1.72109e-11 1.10536e-10 3 1.799552090908313e+00 1.799552090882228e+00 2.60856e-11 2.13597e-10 ----------------------------------------------------------------------------------------------------- 10 Re 1 8.941519374500730e-01 8.941519372826952e-01 1.67378e-10 1.96311e-09 2 7.325347259043584e-02 7.325347257268547e-02 1.77504e-11 2.84918e-09 * 3 1.373006386005563e+00 1.373006386043625e+00 3.80616e-11 1.27856e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 -2.872652829796089e+00 -2.872652829822024e+00 2.59348e-11 2.07830e-10 2 -4.558550135220061e+00 -4.558550135253926e+00 3.38645e-11 2.15918e-09 3 -4.367357538577125e+00 -4.367357538577496e+00 3.70370e-13 5.25189e-11 ----------------------------------------------------------------------------------------------------- 12 Re 1 1.096514181472627e+00 1.096514181469011e+00 3.61644e-12 1.12187e-10 2 -1.873823226182073e+00 -1.873823226181939e+00 1.33449e-13 1.51350e-10 3 -4.475674193345234e-01 -4.475674193874546e-01 5.29312e-11 5.93957e-11 ----------------------------------------------------------------------------------------------------- 13 Re 1 -3.837351618475630e-01 -3.837351615214480e-01 3.26115e-10 1.81024e-09 2 -3.029960704208014e-01 -3.029960704748579e-01 5.40565e-11 8.01576e-10 3 7.301433353053231e-02 7.301433363674133e-02 1.06209e-10 5.58460e-10 ----------------------------------------------------------------------------------------------------- 14 Re 1 -1.827147493363203e+00 -1.827147493360894e+00 2.30949e-12 6.56339e-11 2 -1.727207235543671e+00 -1.727207235545280e+00 1.60894e-12 1.11846e-11 3 2.264992768040771e+00 2.264992768034618e+00 6.15241e-12 2.74521e-10 ----------------------------------------------------------------------------------------------------- 15 Re 1 2.577177059633964e-01 2.577177058883950e-01 7.50014e-11 1.00964e-09 2 2.889180411613268e+00 2.889180411877601e+00 2.64333e-10 1.21272e-10 3 -1.045990161666975e+00 -1.045990161671935e+00 4.96025e-12 2.15194e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 1.488078817529047e+00 1.488078817416802e+00 1.12245e-10 4.62243e-10 2 5.284837991406748e+00 5.284837991410519e+00 3.77121e-12 1.48213e-08 * 3 -4.486412937995863e+00 -4.486412938359519e+00 3.63656e-10 1.33948e-10 ----------------------------------------------------------------------------------------------------- 17 Re 1 2.215809923014197e+00 2.215809923021781e+00 7.58416e-12 3.74369e-10 2 1.216118386451521e+00 1.216118386415210e+00 3.63112e-11 2.25997e-10 3 8.855237034683879e-03 8.855237058078381e-03 2.33945e-11 3.75986e-10 ----------------------------------------------------------------------------------------------------- 18 Re 1 -1.004054844648176e+00 -1.004054844653964e+00 5.78826e-12 4.38682e-11 2 3.840209351192841e-01 3.840209350878298e-01 3.14543e-11 5.52271e-10 3 1.030072218682041e+00 1.030072218696749e+00 1.47078e-11 1.51351e-10 ----------------------------------------------------------------------------------------------------- 19 Re 1 -8.035464780146796e-02 -8.035464778163076e-02 1.98372e-11 3.07413e-10 2 2.118116266142108e+00 2.118116266239213e+00 9.71050e-11 2.07720e-10 3 -1.489647468885350e+00 -1.489647469095738e+00 2.10388e-10 8.01617e-10 ----------------------------------------------------------------------------------------------------- 20 Re 1 2.280127280607778e+00 2.280127280638095e+00 3.03171e-11 1.54878e-10 2 1.653222359712653e-01 1.653222359520853e-01 1.91800e-11 2.77651e-10 3 -1.901037538839074e+00 -1.901037538894896e+00 5.58222e-11 1.76107e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 -4.326638603126185e-01 -4.326638603748696e-01 6.22511e-11 7.41954e-10 2 9.111146703988411e-01 9.111146704207315e-01 2.18904e-11 1.11381e-10 3 1.062215839110130e+00 1.062215839104134e+00 5.99631e-12 1.23192e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -1.591785810473790e+00 -1.591785810527885e+00 5.40958e-11 2.32377e-10 2 -6.125423705254656e-01 -6.125423706525192e-01 1.27054e-10 1.31098e-10 3 1.575845014570655e+00 1.575845014395062e+00 1.75593e-10 2.08912e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.005604888306374e+00 -1.005604888303761e+00 2.61280e-12 9.28626e-11 2 1.381944702102962e+00 1.381944702098020e+00 4.94205e-12 7.74587e-11 3 -1.327337685261559e+00 -1.327337685188353e+00 7.32066e-11 1.56900e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 -5.671887627915657e-01 -5.671887628435264e-01 5.19607e-11 1.06596e-10 2 5.142900896044230e-01 5.142900896300102e-01 2.55872e-11 1.68827e-10 3 -1.420702245778848e+00 -1.420702245747024e+00 3.18243e-11 2.22304e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -6.416407506174187e-01 -6.416407509557012e-01 3.38283e-10 6.45750e-10 2 -2.045274002958659e+00 -2.045274002928870e+00 2.97891e-11 2.20919e-10 3 1.168065180944903e+00 1.168065180883489e+00 6.14144e-11 3.26866e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -7.761214667868966e-01 -7.761214664357046e-01 3.51192e-10 1.15231e-09 2 5.663073166913475e+00 5.663073166892378e+00 2.10969e-11 5.00495e-10 3 3.701023013762209e+00 3.701023014310473e+00 5.48264e-10 2.55651e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 -2.844413241222974e-01 -2.844413240602004e-01 6.20970e-11 3.52013e-11 2 -1.624946851055855e+00 -1.624946850917371e+00 1.38484e-10 2.71466e-10 3 -2.383858535657081e+00 -2.383858535619076e+00 3.80043e-11 1.83398e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 1.666040713629845e+00 1.666040713628457e+00 1.38844e-12 5.93999e-10 2 -1.247297661356112e+00 -1.247297661325926e+00 3.01865e-11 4.58932e-10 3 -2.159084070162154e+00 -2.159084070357934e+00 1.95780e-10 4.94442e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 1.329434819629295e+00 1.329434819574318e+00 5.49778e-11 4.37683e-10 2 -7.910732574915185e+00 -7.910732574987196e+00 7.20108e-11 2.07767e-10 3 6.866503310727694e+00 6.866503310461395e+00 2.66299e-10 1.34573e-09 ----------------------------------------------------------------------------------------------------- 30 Re 1 1.743959236234752e+00 1.743959236268872e+00 3.41198e-11 3.55876e-09 * 2 1.703026528987125e-01 1.703026527571622e-01 1.41550e-10 2.58521e-10 3 4.835433928981274e-01 4.835433929530550e-01 5.49277e-11 2.46904e-10 ----------------------------------------------------------------------------------------------------- 31 Re 1 -2.537845088188130e+00 -2.537845088214087e+00 2.59566e-11 1.81980e-10 2 -1.484154307456453e-02 -1.484154309797576e-02 2.34112e-11 4.06065e-10 3 -2.091599524033986e+00 -2.091599524046692e+00 1.27058e-11 3.25653e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 8.164459920939732e-01 8.164459921952965e-01 1.01323e-10 1.92864e-09 2 -6.009436648848673e-01 -6.009436650175497e-01 1.32682e-10 1.77628e-10 3 -7.806947511619931e-01 -7.806947512180923e-01 5.60992e-11 6.35713e-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 discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 2.64188e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.07378e-09 Machine precision = 2.22045e-16 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. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.07378e-09 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.