!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 Supported species : Mg Pb 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 = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.280409714287540e-02 1.280409714255632e-02 3.19083e-13 9.29846e-12 2 -1.357433850221798e-01 -1.357433850201336e-01 2.04628e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16381e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874763e-01 2.59298e-12 1.40388e-11 2 2.825067074299539e-01 2.825067074236238e-01 6.33010e-12 2.53203e-11 3 3.104502442423324e-01 3.104502442440824e-01 1.74999e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056025e-01 1.98452e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455864e-01 5.93020e-12 8.11793e-11 3 -4.970557050310950e-02 -4.970557050448677e-02 1.37727e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102553e-01 4.78995e-12 3.03207e-11 2 1.224696660935961e-01 1.224696661001669e-01 6.57077e-12 1.61557e-11 3 1.897845997645996e-01 1.897845997597099e-01 4.88973e-12 6.80105e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404183e-03 2.24428e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800685e-01 2.04997e-12 3.00301e-11 3 -7.998889842611083e-04 -7.998889852312492e-04 9.70141e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086187e-01 3.58269e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604894e-01 5.35255e-12 2.53981e-11 3 -4.157060911592535e-01 -4.157060911587472e-01 5.06317e-13 1.10004e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383413e-01 5.76428e-13 7.86362e-11 2 -9.383928883679353e-01 -9.383928883760329e-01 8.09752e-12 2.98054e-11 3 -5.634860588971751e-01 -5.634860589228480e-01 2.56729e-11 6.28683e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246654e-01 1.06802e-11 4.49303e-11 2 -5.961904953601254e-01 -5.961904953431023e-01 1.70230e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185688e-01 1.00029e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643251e-02 2.10670e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387349e-01 1.32799e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352878e-01 1.33002e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588578e-01 2.12552e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306399e-01 1.95260e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990334e-01 9.55180e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210353e-01 2.62845e-12 1.61474e-10 2 -1.720100081460688e-01 -1.720100081507643e-01 4.69547e-12 2.55316e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28425e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676187e-02 4.14896e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763848e-01 4.11005e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927585e-01 5.91319e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554156e-01 1.78396e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534673e-01 3.37619e-12 3.58391e-11 3 -8.837768731632938e-01 -8.837768731628233e-01 4.70513e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529741e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082499e-03 7.46770e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632787e-01 8.95312e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217934e-01 4.85267e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016857e-03 6.74323e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049038e-01 4.73624e-12 9.04160e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965140e-01 1.58834e-12 5.71542e-11 2 6.367907398995301e-01 6.367907399226730e-01 2.31429e-11 6.94679e-11 3 2.678776032197899e-01 2.678776032218251e-01 2.03526e-12 3.10226e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990736e-01 2.88791e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542771e-02 5.56777e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400654e-01 8.43908e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584691e-01 5.93584e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990138e-01 3.00437e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310950e-01 9.42274e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431442e-01 5.50407e-11 8.59738e-11 2 -1.655763071360011e-01 -1.655763071318901e-01 4.11099e-12 4.08621e-11 3 2.425233122734533e-01 2.425233122865106e-01 1.30573e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368186e-02 8.93580e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224277e-01 1.31462e-12 9.82401e-11 3 3.127360590554164e-02 3.127360588183861e-02 2.37030e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430758e-01 5.24891e-12 5.04522e-11 2 1.593842196879380e-01 1.593842196793264e-01 8.61153e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656514e-01 1.13481e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231889e-02 1.20091e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068859e-01 1.33874e-11 1.39413e-11 3 8.747265225490027e-01 8.747265225478700e-01 1.13276e-12 1.29728e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390133e-02 1.08177e-14 5.02403e-11 2 7.789697880772140e-02 7.789697880934922e-02 1.62782e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615277e-02 6.46920e-13 1.33112e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040819e-02 2.59158e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709745e-01 2.23754e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020283e-01 3.45041e-12 8.86598e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081668e-01 3.29715e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427164e-01 3.41838e-12 4.11951e-11 3 8.769876516808950e-02 8.769876513472469e-02 3.33648e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674451e-01 1.66361e-12 4.67530e-11 2 3.105295839382833e-01 3.105295839469587e-01 8.67545e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114082e-01 3.30780e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052457e-01 1.33776e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277304e+00 1.50369e-11 5.02762e-11 3 1.734739264580034e-01 1.734739264595860e-01 1.58262e-12 7.20950e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022601e-01 7.67497e-13 1.39386e-11 2 4.892400503540056e-01 4.892400503564877e-01 2.48207e-12 2.91416e-11 3 -1.556166376682222e-02 -1.556166375995549e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445171e-01 1.19497e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139738e-01 4.97930e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153290e-01 1.69240e-11 9.68253e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720648e-02 3.32401e-13 5.84246e-11 2 3.508405787109570e-01 3.508405787269973e-01 1.60403e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289101e-02 2.32447e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268522e-01 6.67244e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659190e-01 2.02238e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370694e-01 1.02220e-11 1.48530e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876708e-01 6.22818e-12 2.10630e-11 2 3.704788957148902e-01 3.704788957175897e-01 2.69951e-12 6.58511e-11 3 2.532683769885102e-01 2.532683769953695e-01 6.85929e-12 5.60284e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.21284e-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 = Pb | a0 = 4.949747085571289 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 3.835631803651410e-01 3.835631803637873e-01 1.35375e-12 5.39191e-12 2 3.774427326110270e-01 3.774427326082425e-01 2.78449e-12 2.40795e-11 3 3.760123788870111e-01 3.760123788846986e-01 2.31248e-12 1.98544e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -1.405329117122838e-01 -1.405329117084842e-01 3.79957e-12 5.14828e-11 2 -1.724543378606218e-01 -1.724543378563829e-01 4.23886e-12 2.48725e-10 3 4.487881800219823e-01 4.487881800307414e-01 8.75905e-12 3.53341e-10 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -8.463499078011538e-02 -8.463499076888636e-02 1.12290e-11 8.28558e-11 2 3.714847556491550e-01 3.714847556497144e-01 5.59497e-13 5.46984e-11 3 -2.196154448733829e-01 -2.196154448778938e-01 4.51086e-12 1.75021e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 3.239960527931798e-01 3.239960527906398e-01 2.53997e-12 5.85278e-11 2 3.810544826562075e-02 3.810544827164346e-02 6.02272e-12 2.93082e-11 3 -3.349857320850980e-01 -3.349857321094841e-01 2.43861e-11 1.38558e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -1.265892664234396e-01 -1.265892664172826e-01 6.15702e-12 9.49088e-10 * 2 5.396555359046191e-02 5.396555357847853e-02 1.19834e-11 8.42853e-10 3 3.869443596579662e-02 3.869443596603189e-02 2.35263e-13 6.86033e-11 ----------------------------------------------------------------------------------------------------- 6 Pb 1 2.765297127873642e-02 2.765297128165806e-02 2.92164e-12 3.86387e-10 2 1.822230062148996e-01 1.822230062215821e-01 6.68243e-12 9.54092e-11 3 -2.693563343419268e-01 -2.693563343484545e-01 6.52772e-12 3.80259e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 3.701275374197485e-01 3.701275374211864e-01 1.43791e-12 8.87112e-11 2 -5.166516017835950e-01 -5.166516017860847e-01 2.48968e-12 1.97698e-10 3 2.604508632427023e-01 2.604508632905875e-01 4.78851e-11 7.61284e-11 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -8.699574266165573e-01 -8.699574265958904e-01 2.06669e-11 2.25567e-10 2 5.681244212456036e-01 5.681244212772121e-01 3.16085e-11 7.42771e-11 3 2.386379368664786e-01 2.386379368554332e-01 1.10454e-11 5.60697e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.673184276795642e-01 3.673184276816796e-01 2.11536e-12 1.04426e-10 2 1.373156608791770e-01 1.373156608846628e-01 5.48581e-12 1.00451e-11 3 3.814970449873103e-01 3.814970449926732e-01 5.36288e-12 7.84387e-11 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -1.634600261049058e-01 -1.634600261123337e-01 7.42781e-12 5.68540e-11 2 -3.703066137760043e-01 -3.703066137756527e-01 3.51608e-13 4.58696e-11 3 2.481476467411599e-01 2.481476467401637e-01 9.96231e-13 7.80405e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -2.778393401337849e-01 -2.778393401465714e-01 1.27865e-11 3.22139e-10 2 4.757674679494568e-01 4.757674679381416e-01 1.13153e-11 1.56121e-10 3 -5.028669366654247e-01 -5.028669366363986e-01 2.90261e-11 6.06644e-11 ----------------------------------------------------------------------------------------------------- 12 Pb 1 4.416748613068113e-01 4.416748613032914e-01 3.51985e-12 2.72142e-11 2 -3.723197293188126e-01 -3.723197293152341e-01 3.57853e-12 5.91845e-11 3 -2.268262743820335e-02 -2.268262743787796e-02 3.25396e-13 2.13990e-10 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -3.098606836291897e-01 -3.098606836447501e-01 1.55604e-11 1.04578e-10 2 -2.395721701928700e-01 -2.395721701844617e-01 8.40830e-12 2.30867e-10 3 2.242787789529345e-01 2.242787789564288e-01 3.49437e-12 2.45533e-11 ----------------------------------------------------------------------------------------------------- 14 Pb 1 1.666305793882384e-01 1.666305793878323e-01 4.06120e-13 4.34376e-11 2 8.667156056895979e-02 8.667156056492632e-02 4.03347e-12 1.09643e-11 3 -4.319999044989937e-02 -4.319999044572392e-02 4.17545e-12 1.87115e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 1.166027561948471e-01 1.166027562027360e-01 7.88884e-12 3.62649e-11 2 -3.920987672692772e-01 -3.920987672948129e-01 2.55357e-11 3.13432e-10 3 -1.086325583574533e+00 -1.086325583564913e+00 9.62053e-12 2.25923e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -1.386955605768145e-01 -1.386955605759069e-01 9.07552e-13 3.22712e-09 * 2 -2.394048302257919e-01 -2.394048302277607e-01 1.96884e-12 6.47677e-11 3 2.462172481482128e-01 2.462172481651817e-01 1.69689e-11 2.52814e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 1.055322082507216e-01 1.055322082697541e-01 1.90325e-11 4.69690e-10 2 -3.003013112967314e-01 -3.003013112888753e-01 7.85610e-12 6.99990e-11 3 -3.937483683855430e-01 -3.937483683809692e-01 4.57384e-12 1.01085e-09 * ----------------------------------------------------------------------------------------------------- 18 Pb 1 -1.048487469601442e-01 -1.048487469603878e-01 2.43638e-13 1.68961e-10 2 -5.586476511265057e-01 -5.586476511098224e-01 1.66833e-11 7.40410e-11 3 2.285282854831464e-01 2.285282854760285e-01 7.11789e-12 7.91424e-11 ----------------------------------------------------------------------------------------------------- 19 Pb 1 1.960250444445106e-03 1.960250460847469e-03 1.64024e-11 3.95806e-10 2 6.479947592710257e-02 6.479947593021883e-02 3.11626e-12 2.27776e-09 * 3 -1.954868977874991e-01 -1.954868977787773e-01 8.72175e-12 8.81711e-11 ----------------------------------------------------------------------------------------------------- 20 Pb 1 1.540973312374611e-01 1.540973312395943e-01 2.13324e-12 1.33902e-09 * 2 5.216580695998200e-01 5.216580696034114e-01 3.59146e-12 1.30572e-09 * 3 2.543300208415010e-01 2.543300208560311e-01 1.45302e-11 4.00293e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -2.476589078650373e-01 -2.476589078460371e-01 1.90002e-11 4.80698e-11 2 1.362020152154093e-01 1.362020152306926e-01 1.52833e-11 5.18216e-11 3 -1.889395738650877e-01 -1.889395738773956e-01 1.23080e-11 1.76891e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 1.889329632972257e-01 1.889329632874600e-01 9.76566e-12 2.76992e-09 * 2 -6.766669282478860e-01 -6.766669282429090e-01 4.97702e-12 1.69201e-10 3 3.620114586095067e-01 3.620114586125822e-01 3.07548e-12 3.11046e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 9.156162790908264e-02 9.156162791483570e-02 5.75306e-12 1.52533e-10 2 1.172852641702285e-01 1.172852641956153e-01 2.53868e-11 5.98399e-11 3 9.147732397761195e-02 9.147732396569935e-02 1.19126e-11 8.57941e-12 ----------------------------------------------------------------------------------------------------- 24 Pb 1 7.312866019326653e-02 7.312866014998445e-02 4.32821e-11 1.57488e-11 2 1.649712830843835e-01 1.649712830807502e-01 3.63332e-12 6.17802e-10 3 -1.537392305216045e-01 -1.537392305284097e-01 6.80522e-12 2.09444e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 2.324529825694679e-01 2.324529825619651e-01 7.50275e-12 4.28103e-10 2 8.794072690788506e-02 8.794072688700583e-02 2.08792e-11 2.59921e-10 3 1.799961337751588e-01 1.799961337798950e-01 4.73624e-12 1.03714e-09 * ----------------------------------------------------------------------------------------------------- 26 Pb 1 -1.171793170416481e-01 -1.171793170503159e-01 8.66776e-12 1.71275e-10 2 -3.438438877735903e-01 -3.438438877576224e-01 1.59679e-11 4.09823e-11 3 1.548314244500843e-01 1.548314244533092e-01 3.22489e-12 6.32429e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.495897151555711e-01 -2.495897151622084e-01 6.63727e-12 1.18830e-09 * 2 2.660373086859469e-01 2.660373087079277e-01 2.19808e-11 2.01787e-10 3 -2.706249527162797e-01 -2.706249527156954e-01 5.84255e-13 3.07694e-11 ----------------------------------------------------------------------------------------------------- 28 Pb 1 4.304934017908756e-01 4.304934017936637e-01 2.78816e-12 9.21085e-12 2 -3.772441044419947e-01 -3.772441044336120e-01 8.38268e-12 6.10065e-10 3 -4.572291542949383e-01 -4.572291542956758e-01 7.37466e-13 6.54735e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -1.990434061890000e-01 -1.990434062021587e-01 1.31588e-11 3.11311e-10 2 5.933236587849440e-01 5.933236588057910e-01 2.08470e-11 4.13975e-10 3 2.629462226704209e-01 2.629462226794990e-01 9.07813e-12 6.23969e-11 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -1.696198282906736e-01 -1.696198283165909e-01 2.59173e-11 1.09302e-10 2 6.676358975840109e-01 6.676358975827846e-01 1.22624e-12 1.19726e-12 3 8.472889875945689e-01 8.472889875751167e-01 1.94522e-11 2.09802e-10 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -2.763293246222037e-01 -2.763293246266997e-01 4.49601e-12 2.86091e-10 2 1.109542417018460e-01 1.109542416931586e-01 8.68743e-12 4.57006e-10 3 -3.507844642407624e-01 -3.507844642315907e-01 9.17177e-12 9.16293e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 1.136599825560525e-04 1.136599741948632e-04 8.36119e-12 2.91560e-11 2 -4.623966153222572e-01 -4.623966153245305e-01 2.27324e-12 6.56480e-11 3 -3.545490799754041e-01 -3.545490799706009e-01 4.80327e-12 5.63378e-11 ----------------------------------------------------------------------------------------------------- * 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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 7.35632e-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. MIXED STRUCTURE -- Species = Mg Pb | a0 = 4.67400490237378 | (Configuration in file "config-MgPb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -7.291972405155819e-02 -7.291972405686344e-02 5.30524e-12 1.18707e-10 2 -3.302413880152951e-01 -3.302413880147435e-01 5.51614e-13 1.30746e-09 * 3 -2.884022948025428e-01 -2.884022948047943e-01 2.25153e-12 6.85813e-12 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.235634985859580e-01 -1.235634985840969e-01 1.86103e-12 7.56237e-11 2 1.526131566050179e-01 1.526131566028255e-01 2.19241e-12 1.41608e-11 3 3.095718886200108e-01 3.095718886202435e-01 2.32703e-13 1.14843e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -6.180502288739528e-01 -6.180502288715711e-01 2.38165e-12 2.57377e-10 2 -8.720566408708955e-01 -8.720566408774107e-01 6.51523e-12 5.08535e-11 3 -1.549804800274474e-01 -1.549804800280838e-01 6.36380e-13 7.94592e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.798491945513641e-01 3.798491945497164e-01 1.64763e-12 4.79337e-11 2 5.688880573354856e-01 5.688880573328445e-01 2.64111e-12 5.91724e-11 3 2.497300734359739e-01 2.497300734375370e-01 1.56311e-12 1.59773e-11 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -8.422494855691924e-01 -8.422494855838474e-01 1.46549e-11 2.75184e-09 * 2 -7.287682772522297e-01 -7.287682772540376e-01 1.80789e-12 1.26836e-09 * 3 -4.855016896453411e-01 -4.855016896354848e-01 9.85634e-12 1.18587e-09 * ----------------------------------------------------------------------------------------------------- 6 Pb 1 6.069820465098442e-01 6.069820465124240e-01 2.57983e-12 1.94615e-10 2 1.169303474437390e+00 1.169303474431709e+00 5.68146e-12 1.53326e-11 3 -4.161548933699298e-01 -4.161548933683091e-01 1.62065e-12 1.00410e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 5.554621034308443e-01 5.554621034367152e-01 5.87086e-12 9.31832e-12 2 -4.797529339529253e-01 -4.797529339498131e-01 3.11229e-12 4.36871e-10 3 6.502016525554075e-01 6.502016525539293e-01 1.47826e-12 1.80855e-12 ----------------------------------------------------------------------------------------------------- 8 Pb 1 4.587687874505532e-01 4.587687874540490e-01 3.49581e-12 2.40581e-11 2 1.152487882466880e+00 1.152487882469144e+00 2.26463e-12 3.96763e-11 3 -9.264964273661316e-02 -9.264964273980533e-02 3.19217e-12 1.26550e-09 * ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.193678900235988e-01 3.193678900257221e-01 2.12330e-12 6.37355e-11 2 -3.233609807731758e-01 -3.233609807735874e-01 4.11560e-13 9.50252e-11 3 4.801987755213030e-01 4.801987755177986e-01 3.50436e-12 4.77594e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 2.888380769309244e-01 2.888380769293052e-01 1.61926e-12 2.53991e-11 2 -3.578724855204773e-01 -3.578724855124887e-01 7.98861e-12 3.03080e-10 3 2.346152301547526e-01 2.346152301481344e-01 6.61823e-12 3.32188e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.147701172068293e-01 -4.147701172076360e-01 8.06744e-13 2.37835e-10 2 2.833944777402502e-01 2.833944777364273e-01 3.82294e-12 3.78022e-10 3 -1.676523701214588e-01 -1.676523701194250e-01 2.03371e-12 4.61761e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 3.295071317753951e-01 3.295071317652498e-01 1.01454e-11 1.33581e-10 2 -4.525056972509753e-01 -4.525056972492636e-01 1.71163e-12 7.82963e-12 3 -8.060033324556484e-02 -8.060033324884087e-02 3.27603e-12 2.60434e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 9.861799378416800e-02 9.861799376395590e-02 2.02121e-11 9.71520e-11 2 3.095979960431440e-01 3.095979960563094e-01 1.31655e-11 5.19178e-11 3 4.953694884242953e-01 4.953694884232642e-01 1.03106e-12 1.81506e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.054304314137331e-01 -1.054304314155680e-01 1.83492e-12 3.75303e-11 2 1.521708082287703e-02 1.521708082541235e-02 2.53532e-12 2.95656e-11 3 -5.911737730440421e-02 -5.911737730515907e-02 7.54861e-13 2.89464e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 3.751691926932846e-01 3.751691926938914e-01 6.06737e-13 1.08693e-10 2 -2.273988754704992e-01 -2.273988754704896e-01 9.54792e-15 7.52068e-11 3 -2.163146025647344e-01 -2.163146025518490e-01 1.28854e-11 2.95398e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -9.276930832228344e-01 -9.276930832187814e-01 4.05298e-12 1.05834e-10 2 -1.198760278004349e-01 -1.198760277976214e-01 2.81357e-12 3.56621e-10 3 -6.272157657278302e-01 -6.272157657272222e-01 6.08069e-13 3.05667e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.752388202929731e-01 -1.752388203050695e-01 1.20964e-11 1.29437e-11 2 -3.853544794119010e-01 -3.853544794157414e-01 3.84043e-12 3.30129e-11 3 -3.434730603288201e-01 -3.434730603220093e-01 6.81083e-12 3.75396e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -6.229024678500612e-01 -6.229024678555932e-01 5.53202e-12 8.17953e-11 2 2.853756554494830e-01 2.853756554480673e-01 1.41565e-12 8.42947e-10 3 5.856264379620559e-01 5.856264379724943e-01 1.04383e-11 8.25067e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -9.739840634569716e-02 -9.739840634927220e-02 3.57504e-12 1.35828e-10 2 -1.660791901904667e-01 -1.660791901911003e-01 6.33604e-13 1.28211e-09 * 3 2.608420867183883e-01 2.608420867104050e-01 7.98334e-12 6.15846e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.332497243427159e-01 -1.332497243447713e-01 2.05536e-12 1.18242e-09 * 2 2.696101958131199e-01 2.696101958121577e-01 9.62230e-13 2.00278e-10 3 3.216959282960250e-01 3.216959283060673e-01 1.00423e-11 6.54271e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.894553291677216e-01 4.894553291562082e-01 1.15135e-11 8.54516e-11 2 2.051639112558138e-01 2.051639112587320e-01 2.91819e-12 3.41807e-11 3 -3.097376892099091e-01 -3.097376891838141e-01 2.60950e-11 1.83401e-11 ----------------------------------------------------------------------------------------------------- 22 Pb 1 3.191416783376348e-01 3.191416783405785e-01 2.94370e-12 4.15934e-11 2 6.886800763878386e-03 6.886800769608662e-03 5.73028e-12 1.00189e-10 3 -4.091505874214358e-01 -4.091505874235988e-01 2.16299e-12 1.65935e-09 * ----------------------------------------------------------------------------------------------------- 23 Pb 1 -4.006305277710239e-01 -4.006305277843362e-01 1.33123e-11 3.11350e-10 2 -3.289718286843334e-01 -3.289718286893730e-01 5.03958e-12 1.84338e-11 3 1.600401297566557e-01 1.600401297705685e-01 1.39129e-11 3.99899e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.708478292755196e-01 -2.708478292626428e-01 1.28768e-11 1.99875e-10 2 9.278197831218990e-02 9.278197832926702e-02 1.70771e-11 4.27866e-11 3 -1.832378429766747e-01 -1.832378429620152e-01 1.46596e-11 6.68235e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 4.534642946688395e-01 4.534642946755253e-01 6.68582e-12 3.37033e-11 2 -2.005341946556521e-01 -2.005341946290184e-01 2.66336e-11 3.36100e-10 3 -7.232601121902437e-01 -7.232601121895756e-01 6.68021e-13 1.27403e-09 * ----------------------------------------------------------------------------------------------------- 26 Pb 1 -1.301227853803524e-01 -1.301227853740238e-01 6.32855e-12 3.99317e-10 2 -7.194184559047707e-02 -7.194184559271680e-02 2.23972e-12 3.40615e-11 3 -7.070319020477003e-02 -7.070319020806966e-02 3.29962e-12 3.64479e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 2.793165007626489e-01 2.793165007734640e-01 1.08152e-11 4.38390e-11 2 1.909531930374519e-01 1.909531930615619e-01 2.41100e-11 6.39747e-10 3 -9.381002590875878e-02 -9.381002590609075e-02 2.66803e-12 1.91294e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.089531137824341e-01 1.089531137783728e-01 4.06124e-12 3.45842e-11 2 3.160517203570157e-01 3.160517203617236e-01 4.70790e-12 2.93353e-09 * 3 3.202890509003197e-01 3.202890509012302e-01 9.10549e-13 6.68409e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -6.111056634050605e-01 -6.111056633163402e-01 8.87203e-11 4.88157e-11 2 -7.233647107667810e-01 -7.233647108255976e-01 5.88166e-11 5.80015e-10 3 -2.107815871187212e-01 -2.107815871378188e-01 1.90976e-11 8.86147e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 3.984320891856727e-01 3.984320891895752e-01 3.90249e-12 1.50703e-10 2 1.143827533174182e-01 1.143827533724108e-01 5.49927e-11 7.96695e-11 3 3.913576367053908e-01 3.913576367152499e-01 9.85917e-12 6.79886e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.348598593041407e-02 4.348598593405553e-02 3.64146e-12 1.24061e-10 2 2.608279750089998e-01 2.608279750080341e-01 9.65783e-13 1.26848e-09 * 3 -7.707163109084009e-03 -7.707163108481088e-03 6.02920e-13 6.47808e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 4.136138460211954e-02 4.136138460390319e-02 1.78365e-12 4.91311e-10 2 3.745432474401029e-01 3.745432474347188e-01 5.38414e-12 3.77874e-11 3 4.809123289637056e-01 4.809123289598583e-01 3.84731e-12 1.57300e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 8.32066e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.35632e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.35632e-08 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.