!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 Supported species : Mo U Xe 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 = Mo | a0 = 4.01400718689 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.584128436333496e+00 1.584128435004880e+00 1.32862e-09 4.52086e-09 2 2.035736844531115e+00 2.035736844301884e+00 2.29231e-10 8.92432e-10 3 2.374581869890892e+00 2.374581869861180e+00 2.97127e-11 4.79892e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.564414884509496e-01 4.564414885565695e-01 1.05620e-10 1.62491e-08 2 -9.592417347218718e-01 -9.592417340146611e-01 7.07211e-10 9.74234e-10 3 1.447846160189445e+00 1.447846159387076e+00 8.02369e-10 1.06238e-08 ----------------------------------------------------------------------------------------------------- 3 Mo 1 6.856926367917027e-02 6.856926350215267e-02 1.77018e-10 1.42395e-08 2 1.401530033859204e+00 1.401530033190119e+00 6.69084e-10 2.74829e-09 3 1.167019518797222e-01 1.167019518561805e-01 2.35417e-11 1.35792e-08 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.279570129461101e+00 1.279570129570366e+00 1.09265e-10 1.30647e-09 2 -8.306846798877542e-01 -8.306846797160505e-01 1.71704e-10 2.11582e-09 3 -1.075502729169462e+00 -1.075502729174303e+00 4.84079e-12 7.69101e-09 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -8.772770968104858e-01 -8.772770972784419e-01 4.67956e-10 2.48934e-09 2 2.031178636464912e+00 2.031178636277832e+00 1.87080e-10 9.06087e-09 3 1.196129464897029e+00 1.196129464735684e+00 1.61344e-10 4.58208e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -2.160535463262093e+00 -2.160535463184925e+00 7.71685e-11 7.83242e-09 2 3.377842404388884e-01 3.377842422775499e-01 1.83866e-09 2.82920e-09 3 1.806379181345939e+00 1.806379181402616e+00 5.66769e-11 1.77205e-09 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -5.169975984602080e-01 -5.169975981425657e-01 3.17642e-10 3.52458e-09 2 3.603711959198820e-01 3.603711960459338e-01 1.26052e-10 3.99284e-09 3 1.360692100494822e-01 1.360692100670694e-01 1.75872e-11 1.40746e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -9.316766123115691e-01 -9.316766108954979e-01 1.41607e-09 9.95126e-09 2 -1.634333172942434e+00 -1.634333172404443e+00 5.37991e-10 2.90561e-09 3 -9.683086427461071e-01 -9.683086422414573e-01 5.04650e-10 1.45787e-09 ----------------------------------------------------------------------------------------------------- 9 Mo 1 9.660532914583130e-01 9.660532908625985e-01 5.95714e-10 1.16786e-08 2 3.796163013066840e-02 3.796162979917950e-02 3.31489e-10 1.66932e-09 3 1.983907123807296e+00 1.983907123762026e+00 4.52696e-11 7.25382e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.275034420005852e+00 -1.275034420147368e+00 1.41516e-10 1.26999e-09 2 4.643333963733763e-01 4.643333965713118e-01 1.97936e-10 2.86418e-09 3 -8.770234810620344e-01 -8.770234816914093e-01 6.29375e-10 2.02500e-09 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.395111587937711e+00 -2.395111588085742e+00 1.48032e-10 9.82926e-09 2 -1.451642769550332e+00 -1.451642769339076e+00 2.11255e-10 3.81491e-09 3 2.601840861031340e-01 2.601840859021625e-01 2.00972e-10 5.95886e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.593028101356945e+00 1.593028101424950e+00 6.80047e-11 3.21823e-09 2 -2.066586053352529e+00 -2.066586052901908e+00 4.50621e-10 2.44436e-09 3 -3.125593513421228e-02 -3.125593497230768e-02 1.61905e-10 1.42024e-09 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.358115040077311e+00 1.358115035163646e+00 4.91367e-09 6.34868e-09 2 -2.217828250917980e+00 -2.217828250573939e+00 3.44041e-10 8.25534e-09 3 -2.726331822808441e+00 -2.726331829126479e+00 6.31804e-09 2.39437e-08 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.512593004026175e+00 -1.512593004019588e+00 6.58718e-12 7.73718e-07 * 2 -1.295062012563351e+00 -1.295062010241949e+00 2.32140e-09 6.02775e-09 3 1.829596535356121e+00 1.829596535493862e+00 1.37741e-10 6.92381e-10 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.271758237482740e+00 1.271758237475157e+00 7.58282e-12 2.60822e-09 2 2.646959080272072e-01 2.646959078165785e-01 2.10629e-10 1.54017e-09 3 -8.937037190092099e-02 -8.937036842826097e-02 3.47266e-09 1.46858e-08 ----------------------------------------------------------------------------------------------------- 16 Mo 1 2.093127209066062e+00 2.093127209360020e+00 2.93958e-10 1.34850e-09 2 3.057660887713042e+00 3.057660887041477e+00 6.71565e-10 1.67576e-08 3 2.266154341417273e+00 2.266154344171598e+00 2.75432e-09 1.26589e-08 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.582182262276953e+00 1.582182262015292e+00 2.61661e-10 1.57440e-09 2 1.771279495880570e+00 1.771279496124861e+00 2.44291e-10 1.07176e-09 3 8.129210001631688e-01 8.129209999486106e-01 2.14558e-10 8.87911e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -4.903716382117034e-01 -4.903716381633921e-01 4.83112e-11 1.79912e-09 2 -4.747067644677420e-01 -4.747067634475492e-01 1.02019e-09 1.90944e-08 3 4.987150579316011e-01 4.987150596639384e-01 1.73234e-09 4.87540e-08 * ----------------------------------------------------------------------------------------------------- 19 Mo 1 -1.487888294636856e+00 -1.487888294539650e+00 9.72060e-11 1.37495e-08 2 1.903046716418352e+00 1.903046718325266e+00 1.90691e-09 3.94553e-09 3 -1.515986818059713e+00 -1.515986818061658e+00 1.94511e-12 6.51370e-09 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.645345174315596e+00 2.645345174144468e+00 1.71128e-10 9.62280e-10 2 -9.750505833794487e-01 -9.750505835143655e-01 1.34917e-10 1.69659e-09 3 -2.503756243471413e+00 -2.503756243332590e+00 1.38823e-10 1.01516e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.517325393609486e-01 -1.517325397100320e-01 3.49083e-10 2.48038e-09 2 7.552002401758509e-01 7.552002402303654e-01 5.45145e-11 3.48727e-09 3 3.216749052764085e-02 3.216749078400730e-02 2.56366e-10 6.48291e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -8.677270920503317e-01 -8.677270918551154e-01 1.95216e-10 2.42226e-09 2 3.706884317683570e-01 3.706884318924610e-01 1.24104e-10 1.00155e-09 3 8.337285440770883e-01 8.337285442642051e-01 1.87117e-10 2.71818e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.100079444699584e+00 -1.100079445004591e+00 3.05007e-10 7.29222e-09 2 1.618060932444926e+00 1.618060932511256e+00 6.63296e-11 4.56977e-10 3 -1.727160310140800e+00 -1.727160310413474e+00 2.72673e-10 1.12807e-09 ----------------------------------------------------------------------------------------------------- 24 Mo 1 4.067152924488060e-01 4.067152918879999e-01 5.60806e-10 5.36205e-09 2 4.283144890085885e-01 4.283144889237852e-01 8.48034e-11 1.77878e-09 3 -1.720017631626327e+00 -1.720017631275021e+00 3.51306e-10 5.77993e-09 ----------------------------------------------------------------------------------------------------- 25 Mo 1 4.181746045410750e-01 4.181746044424512e-01 9.86238e-11 6.78801e-09 2 -4.692227415365028e-02 -4.692227516208632e-02 1.00844e-09 2.48333e-09 3 -1.122431130893038e-01 -1.122431141298927e-01 1.04059e-09 9.99343e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -3.144434080281266e-01 -3.144434070872849e-01 9.40842e-10 2.03837e-09 2 1.006355401837369e-03 1.006356176195061e-03 7.74358e-10 3.60462e-09 3 -3.038380740827751e-02 -3.038380694372005e-02 4.64557e-10 1.14453e-09 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -9.151742499494750e-01 -9.151742507457052e-01 7.96230e-10 4.07886e-09 2 3.271183902694071e-01 3.271183901387413e-01 1.30666e-10 1.98493e-09 3 -1.054273614254988e-01 -1.054273642249916e-01 2.79949e-09 8.76132e-09 ----------------------------------------------------------------------------------------------------- 28 Mo 1 2.364194748642634e+00 2.364194748559653e+00 8.29807e-11 5.10356e-10 2 -1.806340996097691e+00 -1.806340996141069e+00 4.33780e-11 6.09348e-10 3 -8.356133217729940e-01 -8.356133220686952e-01 2.95701e-10 7.21845e-09 ----------------------------------------------------------------------------------------------------- 29 Mo 1 9.689720041262322e-01 9.689719984094390e-01 5.71679e-09 8.75889e-09 2 -3.745396992052705e-01 -3.745396992043586e-01 9.11882e-13 5.96082e-09 3 1.587873717562754e+00 1.587873718976038e+00 1.41328e-09 6.70512e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -2.274327942569022e+00 -2.274327942238342e+00 3.30680e-10 2.30789e-09 2 -1.543101960055778e+00 -1.543101959828451e+00 2.27328e-10 1.22064e-09 3 -3.489920247481783e-01 -3.489920244199922e-01 3.28186e-10 1.52261e-09 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -1.198877923367631e+00 -1.198877923044863e+00 3.22768e-10 1.23121e-09 2 -2.808855307564240e-01 -2.808855308795338e-01 1.23110e-10 5.19638e-10 3 -1.315901129619538e+00 -1.315901129724010e+00 1.04471e-10 2.21650e-09 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -5.865269680296124e-01 -5.865269683108622e-01 2.81250e-10 3.01204e-09 2 -1.209041342773925e+00 -1.209041342854283e+00 8.03579e-11 1.00901e-08 3 -1.199680991015363e+00 -1.199680992663275e+00 1.64791e-09 2.08097e-08 ----------------------------------------------------------------------------------------------------- * 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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 7.69467e-07 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 = U | a0 = 4.79967727661 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 7.023985725403060e-01 7.023985725546962e-01 1.43902e-11 2.69280e-10 2 1.995958982312197e-01 1.995958982430836e-01 1.18638e-11 1.70312e-08 * 3 6.306340597507658e-01 6.306340596958638e-01 5.49020e-11 1.12299e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 -9.069967451643361e-01 -9.069967452567613e-01 9.24252e-11 9.25064e-10 2 -4.224442362572144e-02 -4.224442367348259e-02 4.77611e-11 1.37406e-09 3 6.318498158451824e-01 6.318498158495428e-01 4.36040e-12 3.64768e-10 ----------------------------------------------------------------------------------------------------- 3 U 1 1.992769502947605e-01 1.992769502609655e-01 3.37951e-11 7.01135e-10 2 1.312426006720746e+00 1.312426006945347e+00 2.24601e-10 1.66546e-09 3 7.656135563169411e-01 7.656135565224284e-01 2.05487e-10 3.67264e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 3.423910394253605e-01 3.423910393918443e-01 3.35162e-11 6.77473e-10 2 -2.389863737963774e-01 -2.389863740816983e-01 2.85321e-10 3.79777e-09 3 -1.196037548983807e+00 -1.196037549061429e+00 7.76217e-11 4.62350e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 1.211456383798960e+00 1.211456384006582e+00 2.07621e-10 3.22842e-10 2 6.269914195926383e-01 6.269914196541014e-01 6.14632e-11 1.13323e-09 3 7.070318022228622e-01 7.070318022944841e-01 7.16219e-11 5.72906e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -1.254257712139117e+00 -1.254257711175814e+00 9.63303e-10 3.11262e-09 2 -6.055639077048510e-01 -6.055639100161159e-01 2.31126e-09 6.03183e-09 3 7.393881754707449e-01 7.393881755200848e-01 4.93400e-11 3.13584e-10 ----------------------------------------------------------------------------------------------------- 7 U 1 -1.191020682615900e+00 -1.191020682544730e+00 7.11691e-11 1.25492e-09 2 5.336939390440574e-01 5.336939390274649e-01 1.65925e-11 2.50383e-09 3 -5.255175655175058e-01 -5.255175654717680e-01 4.57379e-11 1.24615e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 1.416405048391305e+00 1.416405048463530e+00 7.22249e-11 5.15504e-09 2 6.532284402294365e-01 6.532284379358086e-01 2.29363e-09 8.02336e-09 3 -9.425765340303136e-01 -9.425765337309879e-01 2.99326e-10 3.90064e-10 ----------------------------------------------------------------------------------------------------- 9 U 1 8.095523664840304e-01 8.095523665543640e-01 7.03336e-11 7.28010e-10 2 4.887301831465711e-01 4.887301831417944e-01 4.77673e-12 2.90786e-10 3 5.021711392896786e-01 5.021711389884298e-01 3.01249e-10 1.28043e-08 ----------------------------------------------------------------------------------------------------- 10 U 1 -4.998462953119149e-01 -4.998462963824857e-01 1.07057e-09 2.41224e-09 2 -7.721611803745202e-01 -7.721611804017682e-01 2.72480e-11 5.39518e-09 3 1.099558773237694e+00 1.099558774003218e+00 7.65524e-10 3.79769e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 8.937396785744123e-01 8.937396785461659e-01 2.82464e-11 4.04609e-09 2 9.894989110261703e-01 9.894989110491548e-01 2.29845e-11 1.55734e-09 3 -4.420199821012075e-01 -4.420199818030645e-01 2.98143e-10 4.26430e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 1.161988594116727e+00 1.161988594024537e+00 9.21903e-11 1.82607e-08 * 2 -1.225833420764068e+00 -1.225833420738694e+00 2.53733e-11 5.89234e-10 3 -2.169252446780101e-02 -2.169252448617709e-02 1.83761e-11 5.00430e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 6.283001723361243e-01 6.283001699077869e-01 2.42834e-09 3.71782e-09 2 6.278430166865542e-02 6.278430097820514e-02 6.90450e-10 7.55374e-09 3 1.776345968535163e+00 1.776345968516311e+00 1.88518e-11 7.29170e-10 ----------------------------------------------------------------------------------------------------- 14 U 1 -1.355556360845100e+00 -1.355556360864927e+00 1.98261e-11 4.41598e-11 2 -1.064653182266528e+00 -1.064653182376069e+00 1.09541e-10 5.99221e-11 3 1.818160782022666e+00 1.818160781901376e+00 1.21290e-10 8.07600e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.073569884973954e+00 -1.073569884334576e+00 6.39378e-10 9.54952e-09 2 7.867793038996614e-01 7.867793036671952e-01 2.32466e-10 4.42341e-09 3 -6.346518868511408e-01 -6.346518867804616e-01 7.06792e-11 5.93856e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 1.043967355826391e+00 1.043967355655944e+00 1.70447e-10 3.73508e-09 2 -4.569929818297088e-01 -4.569929818503306e-01 2.06218e-11 2.69228e-10 3 1.941887718350836e-01 1.941887708028517e-01 1.03223e-09 3.60877e-09 ----------------------------------------------------------------------------------------------------- 17 U 1 1.492615899104114e+00 1.492615898647073e+00 4.57041e-10 2.77884e-09 2 6.447834776323256e-01 6.447834777329532e-01 1.00628e-10 7.51719e-10 3 4.733853034037040e-01 4.733853037181261e-01 3.14422e-10 8.65224e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 -9.445411451145513e-01 -9.445411450502481e-01 6.43032e-11 3.69753e-09 2 5.087375725481186e-02 5.087375720191263e-02 5.28992e-11 3.50575e-09 3 7.482103877733333e-01 7.482103877096997e-01 6.36335e-11 4.05415e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.087555044338054e+00 -1.087555044407013e+00 6.89584e-11 1.75082e-09 2 4.970142293351953e-01 4.970142293177386e-01 1.74567e-11 2.48723e-10 3 -3.853265071824985e-01 -3.853265077374209e-01 5.54922e-10 3.52312e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 9.720754236126560e-01 9.720754236742200e-01 6.15640e-11 8.23868e-10 2 9.473251991946887e-01 9.473251993219740e-01 1.27285e-10 6.13319e-10 3 -2.628428087218470e-01 -2.628428087098874e-01 1.19596e-11 7.28808e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 1.160213639001049e+00 1.160213638869978e+00 1.31071e-10 1.47579e-09 2 6.549422610152329e-01 6.549422610843394e-01 6.91065e-11 1.17239e-09 3 3.917213093491474e-01 3.917213093650690e-01 1.59216e-11 2.55709e-09 ----------------------------------------------------------------------------------------------------- 22 U 1 -1.869150955126905e+00 -1.869150954925270e+00 2.01636e-10 6.65632e-10 2 -2.842120964896654e-01 -2.842120963242443e-01 1.65421e-10 4.72721e-10 3 5.114973420071660e-01 5.114973419232898e-01 8.38762e-11 1.46456e-10 ----------------------------------------------------------------------------------------------------- 23 U 1 -9.621185704947918e-01 -9.621185704916375e-01 3.15425e-12 2.93134e-10 2 6.334557816947685e-01 6.334557817141272e-01 1.93587e-11 2.03921e-09 3 -1.099807172859711e+00 -1.099807172836843e+00 2.28684e-11 3.35120e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 3.621641262322329e-01 3.621641261607337e-01 7.14992e-11 2.08668e-09 2 -8.594253384425829e-02 -8.594253378254434e-02 6.17140e-11 6.62196e-10 3 -2.112145103980847e+00 -2.112145104013174e+00 3.23266e-11 4.56025e-10 ----------------------------------------------------------------------------------------------------- 25 U 1 9.370819888890600e-02 9.370819892811454e-02 3.92085e-11 5.84752e-10 2 4.654033504063261e-01 4.654033506133706e-01 2.07044e-10 7.24064e-10 3 1.127708972001326e+00 1.127708971863737e+00 1.37588e-10 1.89874e-09 ----------------------------------------------------------------------------------------------------- 26 U 1 -5.824940626953389e-01 -5.824940626543403e-01 4.09985e-11 1.70349e-10 2 -2.252690615885784e+00 -2.252690615852699e+00 3.30842e-11 1.62302e-09 3 1.292307537555134e-01 1.292307539265067e-01 1.70993e-10 3.80675e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 -2.886892006270328e-01 -2.886892006245121e-01 2.52071e-12 8.74966e-10 2 1.621899039039646e-01 1.621899039915216e-01 8.75569e-11 2.17007e-10 3 -8.228398673393899e-01 -8.228398674037886e-01 6.43987e-11 1.05093e-08 ----------------------------------------------------------------------------------------------------- 28 U 1 9.273215846261653e-01 9.273215846924048e-01 6.62395e-11 1.92451e-10 2 -1.243312284751222e+00 -1.243312284857028e+00 1.05806e-10 1.99027e-09 3 -1.182237900184551e+00 -1.182237900200648e+00 1.60971e-11 3.62840e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 1.031193462323907e+00 1.031193462363078e+00 3.91713e-11 2.30192e-09 2 1.017077541136037e+00 1.017077540943113e+00 1.92925e-10 3.79261e-09 3 1.498841684697212e-01 1.498841684740429e-01 4.32174e-12 1.27548e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 -1.636450585666517e+00 -1.636450585651279e+00 1.52389e-11 9.05565e-10 2 -1.896399832428666e+00 -1.896399832030722e+00 3.97944e-10 5.27863e-09 3 -1.458977851081914e-01 -1.458977852061512e-01 9.79598e-11 2.62422e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 -1.457806825379084e+00 -1.457806825330600e+00 4.84841e-11 3.23549e-10 2 4.947695424260946e-01 4.947695422710797e-01 1.55015e-10 3.83438e-09 3 -1.303721440267898e+00 -1.303721440340568e+00 7.26692e-11 3.90902e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 6.612855749151912e-01 6.612855749534220e-01 3.82308e-11 1.80469e-10 2 -1.052570613797232e+00 -1.052570613785187e+00 1.20450e-11 2.64944e-10 3 -1.319266453689983e+00 -1.319266453669603e+00 2.03795e-11 1.79848e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 1.09972e-08 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 = Xe | a0 = 6.64623355865 | (Configuration in file "config-Xe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Xe 1 -5.802305731965998e-02 -2.530344211686680e-02 3.27196e-02 1.09962e-11 2 -6.912810569043641e-02 -1.367862859823201e-02 5.54495e-02 1.66486e-12 3 -6.743545344003579e-02 -1.473487457278059e-02 5.27006e-02 1.05571e-11 ----------------------------------------------------------------------------------------------------- 2 Xe 1 4.419399275397248e-02 1.079912369375167e-01 6.37972e-02 1.13840e-11 2 -8.498406885703878e-02 -6.592694300556028e-02 1.90571e-02 3.91704e-09 3 -1.170864100260476e-01 -2.006789179553478e-02 9.70185e-02 2.23141e-09 ----------------------------------------------------------------------------------------------------- 3 Xe 1 -7.239380147389122e-03 -4.526898767331635e-03 2.71248e-03 4.01315e-10 2 -2.994140479577345e-02 7.095245551066935e-02 1.00894e-01 2.23468e-11 3 4.252367350969653e-02 4.711241270733851e-02 4.58874e-03 3.73130e-12 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -1.297182406002828e-01 -7.594272819276550e-02 5.37755e-02 2.75658e-10 2 2.810271502938232e-02 6.628240821979829e-02 3.81797e-02 3.89078e-10 3 8.953917710029556e-02 6.207769076530212e-02 2.74615e-02 7.23616e-13 ----------------------------------------------------------------------------------------------------- 5 Xe 1 -4.241485035010368e-02 -3.613841062697463e-02 6.27644e-03 1.60695e-09 2 -3.135519421162226e-02 2.804887096498151e-02 5.94041e-02 1.96246e-11 3 -8.391125424544722e-02 -1.741081788381466e-02 6.65004e-02 1.59150e-12 ----------------------------------------------------------------------------------------------------- 6 Xe 1 5.706802787556202e-02 -1.072973424800183e-02 6.77978e-02 6.11430e-09 2 2.950867226103148e-02 5.728866185750110e-02 2.77800e-02 3.37219e-12 3 -9.763369271973146e-02 -2.199142940322111e-02 7.56423e-02 5.06731e-12 ----------------------------------------------------------------------------------------------------- 7 Xe 1 8.129651732972687e-02 -2.670299666378799e-03 8.39668e-02 1.33685e-08 2 -4.868556577013308e-02 4.547543378323194e-02 9.41610e-02 1.16080e-11 3 4.098233107615083e-02 5.917503349837435e-02 1.81927e-02 1.65775e-09 ----------------------------------------------------------------------------------------------------- 8 Xe 1 1.521160298859514e-02 5.132838597682961e-02 3.61168e-02 5.21333e-13 2 -1.564496673835360e-01 -1.651874606402597e-01 8.73779e-03 5.63741e-12 3 2.398544775714800e-04 1.567898654099344e-02 1.54391e-02 1.26587e-12 ----------------------------------------------------------------------------------------------------- 9 Xe 1 -7.118619753769623e-02 -2.919260087546525e-02 4.19936e-02 1.19311e-12 2 -4.419491483366515e-02 -3.471272229686754e-02 9.48219e-03 1.02879e-11 3 -4.753202709665341e-02 3.623927322665942e-02 8.37713e-02 2.84713e-11 ----------------------------------------------------------------------------------------------------- 10 Xe 1 8.127249305225959e-03 3.192492734872888e-02 2.37977e-02 5.16197e-10 2 6.245625140486356e-02 1.115674719080681e-02 5.12995e-02 4.05825e-12 3 -7.203128084361435e-02 5.229384736882288e-03 7.72607e-02 2.53247e-10 ----------------------------------------------------------------------------------------------------- 11 Xe 1 -1.158272376998317e-01 -1.285826737454142e-01 1.27554e-02 3.55760e-12 2 1.466274009519868e-01 1.545472010054141e-01 7.91980e-03 5.25650e-09 3 5.340733048077403e-03 4.018795503346407e-02 3.48472e-02 2.71827e-11 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -3.558890355743005e-02 2.978890065675995e-02 6.53778e-02 1.30437e-12 2 3.706773291073324e-02 -5.301817717360261e-02 9.00859e-02 6.07576e-12 3 6.594234936155297e-02 6.593920427947438e-02 3.14508e-06 4.23707e-12 ----------------------------------------------------------------------------------------------------- 13 Xe 1 6.732610202187680e-02 8.699688806364647e-02 1.96708e-02 1.35891e-09 2 4.764882747610874e-02 3.268198777306596e-02 1.49668e-02 1.57453e-08 * 3 -1.447142695122792e-01 -4.375809764248322e-02 1.00956e-01 1.12514e-08 ----------------------------------------------------------------------------------------------------- 14 Xe 1 1.872035820603963e-02 -3.045477293238050e-02 4.91751e-02 1.96558e-10 2 3.387357441839081e-02 -9.869441821118322e-03 4.37430e-02 5.82124e-12 3 -5.018951666071023e-02 -1.995638622377238e-02 3.02331e-02 5.59099e-12 ----------------------------------------------------------------------------------------------------- 15 Xe 1 1.230548132928329e-01 1.019874417209060e-02 1.12856e-01 4.35987e-08 * 2 5.074365083034811e-02 -5.917980040776461e-03 5.66616e-02 7.51654e-09 3 7.242464894292613e-02 4.786534622760100e-02 2.45593e-02 3.42718e-11 ----------------------------------------------------------------------------------------------------- 16 Xe 1 8.217826358242650e-02 7.301382830330030e-02 9.16444e-03 9.78220e-08 * 2 5.088826773285507e-02 -4.505632709589188e-02 9.59446e-02 7.87815e-09 3 2.306698268044367e-02 -1.748361286163875e-03 2.48153e-02 5.15912e-12 ----------------------------------------------------------------------------------------------------- 17 Xe 1 -4.090549871865376e-02 4.849902856283049e-02 8.94045e-02 4.22329e-11 2 -1.625501901157841e-03 4.317460460541458e-02 4.48001e-02 1.36467e-12 3 -4.762091786567845e-02 9.512618082581031e-03 5.71335e-02 2.77373e-09 ----------------------------------------------------------------------------------------------------- 18 Xe 1 3.585638916979764e-02 3.631926990655243e-02 4.62881e-04 2.46460e-12 2 -1.224773258687141e-01 -1.105196729193008e-01 1.19577e-02 1.06254e-11 3 -4.100999581526521e-02 -8.118813971714758e-02 4.01781e-02 3.61834e-09 ----------------------------------------------------------------------------------------------------- 19 Xe 1 7.912680827532043e-02 3.736785113004339e-02 4.17590e-02 1.62310e-11 2 -7.281582040584683e-02 5.403871039956243e-03 7.82197e-02 8.25929e-10 3 6.827529615617088e-02 1.101275316868743e-02 5.72625e-02 1.09287e-08 ----------------------------------------------------------------------------------------------------- 20 Xe 1 -1.173923311381284e-01 -4.934480203576432e-02 6.80475e-02 1.76173e-10 2 -3.052075314313718e-02 -6.758283449841011e-02 3.70621e-02 2.46250e-09 3 8.660573952975086e-02 1.052849882098254e-02 7.60772e-02 1.92581e-12 ----------------------------------------------------------------------------------------------------- 21 Xe 1 -6.316230171089156e-02 -1.476139698405929e-02 4.84009e-02 9.94580e-09 2 -6.292867887925033e-02 4.433658637606849e-02 1.07265e-01 6.62445e-09 3 9.074748279192718e-02 1.034534227275807e-01 1.27059e-02 1.72980e-08 * ----------------------------------------------------------------------------------------------------- 22 Xe 1 1.056871859939186e-01 1.368690855634574e-02 9.20003e-02 1.02714e-08 2 3.619607348100715e-02 2.424468584535258e-02 1.19514e-02 2.74525e-12 3 -4.396759222547585e-02 -7.907074844183953e-02 3.51032e-02 4.50573e-12 ----------------------------------------------------------------------------------------------------- 23 Xe 1 -9.034091312678913e-04 -6.158192657545428e-02 6.06785e-02 1.65215e-11 2 -1.695164016577542e-02 3.711929003068588e-02 5.40709e-02 1.27791e-11 3 1.799197734464157e-02 -3.289938394145191e-02 5.08914e-02 1.12318e-07 * ----------------------------------------------------------------------------------------------------- 24 Xe 1 2.099593133832870e-02 1.308303831458271e-02 7.91289e-03 1.73958e-09 2 -3.676402753100316e-02 -4.124387799769778e-02 4.47985e-03 8.77261e-09 3 3.851484763516350e-02 -7.053307573789594e-02 1.09048e-01 1.01315e-11 ----------------------------------------------------------------------------------------------------- 25 Xe 1 -8.164578252613670e-02 2.392991469755027e-02 1.05576e-01 2.34588e-11 2 3.827077349926539e-02 -2.487898774928658e-04 3.85196e-02 1.82694e-11 3 -6.504479096087716e-02 -8.196408316121492e-02 1.69193e-02 1.92617e-12 ----------------------------------------------------------------------------------------------------- 26 Xe 1 -2.589084835999999e-02 -2.777844801272087e-02 1.88760e-03 5.20496e-12 2 3.211530014040828e-02 -7.333914808057079e-02 1.05454e-01 2.23182e-09 3 3.326813460773286e-02 3.895403544608943e-02 5.68590e-03 1.33936e-11 ----------------------------------------------------------------------------------------------------- 27 Xe 1 -3.662255957415127e-02 -3.326211575716709e-02 3.36044e-03 1.87094e-11 2 6.413086954194852e-02 1.092392441796010e-01 4.51084e-02 3.71550e-07 * 3 4.275954697420954e-02 -6.311068861268096e-02 1.05870e-01 2.26090e-10 ----------------------------------------------------------------------------------------------------- 28 Xe 1 1.625857268220789e-03 6.650263823957618e-02 6.48768e-02 3.34744e-09 2 1.655878026861415e-02 -3.166524974848939e-02 4.82240e-02 1.61608e-08 * 3 1.635238966553182e-02 -3.374554133438554e-02 5.00979e-02 1.89243e-09 ----------------------------------------------------------------------------------------------------- 29 Xe 1 1.033863739116923e-02 -3.475089275188196e-02 4.50895e-02 8.29355e-12 2 7.175486469127754e-02 6.607597186898793e-02 5.67889e-03 4.09552e-12 3 1.287775593302982e-01 1.336111198939289e-01 4.83356e-03 1.64079e-11 ----------------------------------------------------------------------------------------------------- 30 Xe 1 2.256219861086149e-02 -3.776141856609216e-02 6.03236e-02 2.94879e-12 2 6.371833372668539e-02 2.811539286009445e-03 6.09068e-02 9.31043e-09 3 -4.823881111257840e-02 -1.532271280001635e-03 4.67065e-02 1.45798e-08 ----------------------------------------------------------------------------------------------------- 31 Xe 1 3.516759020815129e-03 -9.351963249758284e-02 9.70364e-02 1.69894e-09 2 -5.014551294244163e-02 -4.967352079720481e-02 4.71992e-04 6.75950e-09 3 4.118630618359146e-02 -5.636407410469376e-02 9.75504e-02 3.95440e-11 ----------------------------------------------------------------------------------------------------- 32 Xe 1 4.963390394693274e-02 6.567064080303421e-02 1.60367e-02 6.33363e-08 * 2 4.930609401462509e-02 -3.119878106560075e-02 8.05049e-02 1.28142e-07 * 3 2.187698210866183e-02 -4.650184765641036e-02 6.83788e-02 5.01778e-12 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.54828e+02 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 = Mo U Xe | a0 = 4.3151467657 | (Configuration in file "config-MoUXe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 1.711614677629685e+00 1.711614677656902e+00 2.72173e-11 2.51684e-10 2 1.027155929502729e+00 1.027155929491561e+00 1.11682e-11 4.16102e-10 3 1.329538414051303e+00 1.329538414065642e+00 1.43396e-11 7.76934e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -1.527102675412337e-01 -1.527102675431143e-01 1.88066e-12 1.53046e-09 2 -1.870311097377023e+00 -1.870311097248681e+00 1.28342e-10 3.41514e-10 3 1.731406458887538e+00 1.731406459067183e+00 1.79645e-10 5.83791e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 5.463907879176279e-01 5.463907877908023e-01 1.26826e-10 7.22602e-10 2 1.705689140883364e+00 1.705689140873716e+00 9.64806e-12 2.44824e-10 3 -5.926525957214501e-01 -5.926525957974963e-01 7.60462e-11 1.32463e-09 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -2.886637163989072e+00 -2.886637163995201e+00 6.12888e-12 1.50139e-10 2 -3.431935790977259e+00 -3.431935790950149e+00 2.71103e-11 2.06278e-10 3 -3.974516895839085e-01 -3.974516896126122e-01 2.87037e-11 3.41944e-10 ----------------------------------------------------------------------------------------------------- 5 Xe 1 -7.682844298675564e-01 -7.682844298837778e-01 1.62214e-11 1.28299e-10 2 -8.424996429209739e-01 -8.424996425889962e-01 3.31978e-10 2.24297e-09 3 -2.263496528147814e+00 -2.263496527866776e+00 2.81038e-10 1.38839e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -4.050872662230296e-01 -4.050872661768276e-01 4.62020e-11 4.81222e-10 2 -6.754849468711425e-01 -6.754849468440158e-01 2.71266e-11 8.69514e-10 3 2.438490390959212e+00 2.438490391006130e+00 4.69180e-11 3.98463e-10 ----------------------------------------------------------------------------------------------------- 7 U 1 -6.681923594722837e-01 -6.681923596713961e-01 1.99112e-10 1.85126e-09 2 8.719490165793105e-01 8.719490166167688e-01 3.74584e-11 4.73930e-10 3 2.400049430878795e+00 2.400049430841576e+00 3.72191e-11 5.61355e-10 ----------------------------------------------------------------------------------------------------- 8 U 1 -1.033231058724223e+00 -1.033231058695369e+00 2.88540e-11 1.29304e-09 2 -2.061710896306232e+00 -2.061710896322796e+00 1.65636e-11 9.94250e-09 * 3 -3.493069967973532e-01 -3.493069970915660e-01 2.94213e-10 1.66937e-09 ----------------------------------------------------------------------------------------------------- 9 Xe 1 -7.843510489352168e-01 -7.843510489088162e-01 2.64005e-11 3.04017e-10 2 1.060770963273862e+00 1.060770963286320e+00 1.24585e-11 1.23300e-08 * 3 -3.104863241745895e+00 -3.104863241695490e+00 5.04046e-11 6.11311e-09 * ----------------------------------------------------------------------------------------------------- 10 Mo 1 9.718041384380874e-01 9.718041383975908e-01 4.04966e-11 1.86551e-10 2 -3.451956375665583e-01 -3.451956375506739e-01 1.58844e-11 2.13240e-10 3 1.614792487501580e+00 1.614792487512081e+00 1.05003e-11 3.63417e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 1.140156172092982e+00 1.140156172086702e+00 6.28031e-12 7.06539e-10 2 2.345790141791772e+00 2.345790142030894e+00 2.39122e-10 1.00734e-09 3 -6.736040009928546e-01 -6.736040009956841e-01 2.82951e-12 5.74950e-10 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -9.206961552226499e-01 -9.206961553633817e-01 1.40732e-10 7.37566e-10 2 2.162963826567386e+00 2.162963826462541e+00 1.04845e-10 2.02359e-09 3 3.958448168221775e-01 3.958448168285743e-01 6.39677e-12 4.71298e-10 ----------------------------------------------------------------------------------------------------- 13 Xe 1 -1.725938198419612e+00 -1.725938198554454e+00 1.34842e-10 3.07777e-09 2 1.002197653109177e+00 1.002197653063836e+00 4.53411e-11 5.72186e-10 3 -2.763316066311229e+00 -2.763316066307002e+00 4.22684e-12 2.29541e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -7.587860203852252e-01 -7.587860205149504e-01 1.29725e-10 4.61290e-10 2 1.055826328474163e-01 1.055826329909523e-01 1.43536e-10 2.72204e-09 3 1.087948351021647e+00 1.087948350882181e+00 1.39465e-10 3.88935e-10 ----------------------------------------------------------------------------------------------------- 15 Xe 1 4.377158494527754e+00 4.377158494593976e+00 6.62226e-11 7.87598e-10 2 2.838820991709665e+00 2.838820991647465e+00 6.21996e-11 1.67121e-10 3 -2.897408803570152e-01 -2.897408803196551e-01 3.73601e-11 7.08046e-09 * ----------------------------------------------------------------------------------------------------- 16 U 1 1.250244918182663e-02 1.250244903994871e-02 1.41878e-10 1.97114e-07 * 2 -1.984167546786687e-01 -1.984167547093891e-01 3.07204e-11 4.30332e-10 3 -2.826207260281097e-01 -2.826207256802541e-01 3.47856e-10 3.24956e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 1.190780396736667e+00 1.190780396793050e+00 5.63829e-11 2.09998e-10 2 1.121259605839602e+00 1.121259605866659e+00 2.70575e-11 3.08272e-10 3 1.425926271315454e+00 1.425926271238542e+00 7.69123e-11 4.28443e-10 ----------------------------------------------------------------------------------------------------- 18 Xe 1 -6.468110471013585e-01 -6.468110471720541e-01 7.06956e-11 1.79475e-10 2 -3.155626563674177e+00 -3.155626563702708e+00 2.85310e-11 1.08506e-09 3 2.891938099068859e+00 2.891938099039790e+00 2.90692e-11 2.07983e-09 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.423886442814671e+00 -1.423886442818865e+00 4.19398e-12 2.27431e-08 * 2 1.127020318793900e+00 1.127020318780409e+00 1.34912e-11 9.10965e-09 * 3 -1.379590940477591e+00 -1.379590940553286e+00 7.56950e-11 1.06333e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 1.260260658027560e+00 1.260260658113133e+00 8.55733e-11 4.19885e-10 2 8.494369257267548e-01 8.494369256689985e-01 5.77562e-11 1.38620e-09 3 -1.604981406935497e+00 -1.604981406917362e+00 1.81350e-11 1.02269e-09 ----------------------------------------------------------------------------------------------------- 21 U 1 1.069578758553494e+00 1.069578758367045e+00 1.86450e-10 2.16522e-10 2 -1.584856959371291e-01 -1.584856959010475e-01 3.60816e-11 1.31341e-09 3 -1.640459415255943e-01 -1.640459414152167e-01 1.10378e-10 2.61217e-09 ----------------------------------------------------------------------------------------------------- 22 U 1 4.538797498635043e-01 4.538797499536416e-01 9.01373e-11 9.01127e-10 2 -3.454126166310945e+00 -3.454126166077223e+00 2.33722e-10 2.03149e-09 3 -8.083669557162168e-01 -8.083669556575315e-01 5.86853e-11 2.00019e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.139011611449046e+00 -1.139011611417088e+00 3.19587e-11 1.50629e-09 2 6.521506880460426e-01 6.521506880574850e-01 1.14424e-11 6.13674e-09 * 3 -2.740949212465849e+00 -2.740949212457140e+00 8.70815e-12 1.38352e-09 ----------------------------------------------------------------------------------------------------- 24 Xe 1 -1.802750821484718e-01 -1.802750822611805e-01 1.12709e-10 1.31930e-09 2 -1.107095137934359e+00 -1.107095137937961e+00 3.60201e-12 2.86154e-09 3 2.460436138687843e+00 2.460436138581929e+00 1.05914e-10 4.04865e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 2.127432218915277e+00 2.127432219181284e+00 2.66007e-10 2.25026e-09 2 1.579306899470130e+00 1.579306899381320e+00 8.88101e-11 1.86971e-10 3 3.347506781001859e+00 3.347506781641987e+00 6.40128e-10 1.17139e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.364823319890849e-01 -1.364823319031224e-01 8.59625e-11 4.33299e-08 * 2 -1.897411895199672e+00 -1.897411895170085e+00 2.95868e-11 5.45988e-10 3 1.613292637131517e+00 1.613292637202306e+00 7.07889e-11 3.79189e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -2.415599802579402e+00 -2.415599802567919e+00 1.14833e-11 2.40497e-09 2 1.210801308456649e+00 1.210801308257124e+00 1.99526e-10 3.66102e-10 3 -1.675668193679764e+00 -1.675668194539476e+00 8.59712e-10 1.73970e-09 ----------------------------------------------------------------------------------------------------- 28 Mo 1 1.595783573167226e+00 1.595783573075569e+00 9.16567e-11 2.58219e-09 2 -3.560753774438225e+00 -3.560753774392222e+00 4.60032e-11 2.60885e-11 3 -2.680628276303648e+00 -2.680628276345860e+00 4.22125e-11 1.22690e-09 ----------------------------------------------------------------------------------------------------- 29 Xe 1 -3.006680786087593e+00 -3.006680786022236e+00 6.53575e-11 1.12201e-09 2 1.619148822022860e-01 1.619148821782985e-01 2.39875e-11 1.73564e-09 3 -3.233001305632485e+00 -3.233001305690156e+00 5.76703e-11 6.80298e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -7.897333884932631e-01 -7.897333886942519e-01 2.00989e-10 7.01440e-10 2 1.266671846009332e+00 1.266671845953319e+00 5.60134e-11 5.76607e-10 3 4.233057568502485e-02 4.233057560876582e-02 7.62590e-11 6.30974e-10 ----------------------------------------------------------------------------------------------------- 31 Xe 1 6.845612451154869e+00 6.845612451165472e+00 1.06031e-11 1.50898e-10 2 -2.569562554630366e+00 -2.569562554626995e+00 3.37019e-12 1.17849e-09 3 3.295674877660800e+00 3.295674877599241e+00 6.15588e-11 2.86400e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 -3.460560064763567e+00 -3.460560064911101e+00 1.47534e-10 3.09832e-10 2 4.239133784013354e+00 4.239133784022082e+00 8.72813e-12 7.98119e-10 3 -1.070890772251336e+00 -1.070890772327068e+00 7.57321e-11 1.79416e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 1.80151e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.54828e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 1.54828e+02 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.