!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJeonLee_2015_MgSn__MO_935641703527_002 Supported species : Mg Sn 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 = Sn | a0 = 4.864894866943359 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 6.168445383627951e-01 6.168445383646732e-01 1.87816e-12 4.85521e-10 2 5.912706453785609e-01 5.912706453797026e-01 1.14175e-12 5.50322e-10 3 6.184405611950278e-01 6.184405611941541e-01 8.73634e-13 8.17487e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 7.954258832288477e-01 7.954258832071762e-01 2.16714e-11 2.65328e-11 2 -9.037238975389208e-01 -9.037238975158456e-01 2.30752e-11 5.04230e-11 3 -1.477313763341958e-01 -1.477313763503625e-01 1.61668e-11 1.96077e-09 * ----------------------------------------------------------------------------------------------------- 3 Sn 1 1.358627649265575e-01 1.358627649237218e-01 2.83576e-12 2.54504e-11 2 -6.799200298446680e-02 -6.799200296129713e-02 2.31697e-11 1.37254e-11 3 -1.410338785537008e-01 -1.410338785561118e-01 2.41096e-12 3.35512e-10 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -5.828774283277024e-01 -5.828774283119640e-01 1.57384e-11 9.29128e-11 2 1.021752112045360e-01 1.021752112176463e-01 1.31102e-11 9.07195e-11 3 -4.578910229936539e-01 -4.578910229882424e-01 5.41156e-12 2.23423e-10 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.114073858533748e+00 -1.114073858514724e+00 1.90248e-11 1.06269e-10 2 -7.169831622506184e-01 -7.169831623059313e-01 5.53129e-11 1.52007e-10 3 -9.913245206837791e-01 -9.913245206753752e-01 8.40383e-12 6.05719e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 1.153442430264768e+00 1.153442430215499e+00 4.92688e-11 1.39032e-10 2 1.045103277927353e+00 1.045103277949086e+00 2.17331e-11 1.03281e-10 3 -1.917476250611402e+00 -1.917476250603734e+00 7.66809e-12 4.19909e-12 ----------------------------------------------------------------------------------------------------- 7 Sn 1 2.419007439708482e+00 2.419007439683010e+00 2.54721e-11 1.12775e-09 2 -2.872794335056735e+00 -2.872794335051976e+00 4.75842e-12 2.58968e-09 * 3 1.101106557972086e+00 1.101106557986605e+00 1.45197e-11 6.59470e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -3.212330164438271e+00 -3.212330164438496e+00 2.24709e-13 3.53592e-09 * 2 2.211539720596533e+00 2.211539720565919e+00 3.06137e-11 1.09084e-10 3 7.681853402655605e-01 7.681853402959030e-01 3.03425e-11 1.32306e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -5.270153407974828e-01 -5.270153407946170e-01 2.86582e-12 4.46996e-10 2 7.592325526612674e-01 7.592325526627322e-01 1.46472e-12 1.38737e-10 3 9.046714376005523e-02 9.046714375650207e-02 3.55316e-12 1.09581e-10 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -2.566841705868035e-01 -2.566841705883456e-01 1.54210e-12 4.61632e-10 2 -3.001959754611440e-01 -3.001959754395294e-01 2.16147e-11 1.01369e-10 3 1.715259118761544e-01 1.715259118720142e-01 4.14027e-12 1.54045e-10 ----------------------------------------------------------------------------------------------------- 11 Sn 1 3.712980145873948e-01 3.712980145825886e-01 4.80621e-12 1.00860e-10 2 9.845624227666805e-01 9.845624227509326e-01 1.57478e-11 1.79699e-10 3 -5.284123078748286e-01 -5.284123078574519e-01 1.73768e-11 7.33427e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 4.628396251516305e-01 4.628396251246402e-01 2.69902e-11 1.85947e-10 2 -4.902042954948911e-01 -4.902042954818059e-01 1.30852e-11 6.83201e-11 3 9.462096476605775e-02 9.462096478486912e-02 1.88114e-11 9.51448e-10 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -1.811206984455820e+00 -1.811206984444749e+00 1.10709e-11 1.44976e-10 2 -1.375759036059101e+00 -1.375759036061174e+00 2.07323e-12 3.77003e-11 3 -8.568225572475425e-01 -8.568225572451418e-01 2.40075e-12 3.02590e-10 ----------------------------------------------------------------------------------------------------- 14 Sn 1 1.556027314334991e+00 1.556027314332450e+00 2.54108e-12 8.30913e-12 2 1.617088993624986e+00 1.617088993617957e+00 7.02971e-12 2.96322e-10 3 -1.188413935477073e+00 -1.188413935476314e+00 7.59171e-13 2.16248e-10 ----------------------------------------------------------------------------------------------------- 15 Sn 1 1.128141453351735e+00 1.128141453378303e+00 2.65681e-11 8.64744e-11 2 -8.076047878453436e-01 -8.076047878548678e-01 9.52416e-12 1.20083e-09 * 3 5.394644955498638e-01 5.394644955386778e-01 1.11859e-11 1.73386e-10 ----------------------------------------------------------------------------------------------------- 16 Sn 1 -1.418190992300134e+00 -1.418190992292973e+00 7.16183e-12 8.95430e-11 2 4.226752209628971e-01 4.226752209686258e-01 5.72870e-12 1.70758e-09 * 3 1.270338645605898e+00 1.270338645633081e+00 2.71823e-11 2.14752e-10 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -7.748719559695756e-01 -7.748719559615811e-01 7.99449e-12 6.21165e-11 2 -1.952545242022155e+00 -1.952545242047957e+00 2.58022e-11 4.64717e-11 3 -1.556850361199734e+00 -1.556850361186978e+00 1.27565e-11 1.07570e-10 ----------------------------------------------------------------------------------------------------- 18 Sn 1 1.095474810443462e+00 1.095474810414285e+00 2.91769e-11 3.52922e-09 * 2 -8.353696843370694e-01 -8.353696843314197e-01 5.64970e-12 5.40235e-11 3 -9.581481818368441e-01 -9.581481818659005e-01 2.90563e-11 3.92553e-09 * ----------------------------------------------------------------------------------------------------- 19 Sn 1 9.250450860514529e-01 9.250450860238758e-01 2.75771e-11 9.45189e-10 2 -7.375752129183351e-01 -7.375752129165660e-01 1.76903e-12 2.65735e-11 3 5.139419846359341e-01 5.139419846531464e-01 1.72123e-11 1.55432e-10 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -1.416615972668896e+00 -1.416615972670625e+00 1.72906e-12 2.44176e-10 2 1.528763405826291e+00 1.528763405815809e+00 1.04821e-11 1.39797e-10 3 1.917996170775501e+00 1.917996170774951e+00 5.50671e-13 6.32498e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 -1.892255619901931e+00 -1.892255619879786e+00 2.21450e-11 8.79031e-10 2 -5.592564793330558e-01 -5.592564793341327e-01 1.07692e-12 1.31627e-10 3 -1.262768233462757e+00 -1.262768233514216e+00 5.14593e-11 1.29609e-10 ----------------------------------------------------------------------------------------------------- 22 Sn 1 1.486113414345055e+00 1.486113414355779e+00 1.07236e-11 1.15312e-10 2 -2.591375735488497e-01 -2.591375735248783e-01 2.39714e-11 7.90921e-11 3 1.310494193752061e-01 1.310494193493521e-01 2.58539e-11 1.04369e-10 ----------------------------------------------------------------------------------------------------- 23 Sn 1 1.456958122681390e+00 1.456958122671938e+00 9.45244e-12 3.72011e-11 2 -7.542235640313225e-01 -7.542235640384448e-01 7.12230e-12 9.57766e-11 3 9.891889589938034e-01 9.891889589938511e-01 4.76286e-14 2.20919e-10 ----------------------------------------------------------------------------------------------------- 24 Sn 1 -6.313653906134495e-01 -6.313653906343837e-01 2.09341e-11 6.41831e-11 2 6.922775719514270e-01 6.922775719296438e-01 2.17832e-11 1.65352e-09 * 3 1.177713355699424e+00 1.177713355714716e+00 1.52927e-11 9.47473e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -1.671401591811156e+00 -1.671401591807841e+00 3.31468e-12 7.47300e-11 2 -6.696834698922161e-01 -6.696834698670493e-01 2.51668e-11 1.20539e-10 3 -5.965998160935120e-01 -5.965998161033930e-01 9.88098e-12 3.19289e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 1.618773226063785e+00 1.618773226015498e+00 4.82874e-11 2.61657e-10 2 1.050405164134675e+00 1.050405164147739e+00 1.30640e-11 4.17525e-10 3 -2.135469086603633e-01 -2.135469086722482e-01 1.18849e-11 4.47788e-11 ----------------------------------------------------------------------------------------------------- 27 Sn 1 7.003940369413316e-01 7.003940369384729e-01 2.85871e-12 1.54761e-09 * 2 8.400707146801925e-01 8.400707146932367e-01 1.30442e-11 3.01476e-10 3 1.237689429117380e+00 1.237689429143475e+00 2.60953e-11 1.27772e-09 * ----------------------------------------------------------------------------------------------------- 28 Sn 1 2.412234328971702e-01 2.412234328558545e-01 4.13157e-11 1.39564e-10 2 -2.690450440817616e-01 -2.690450440963747e-01 1.46131e-11 8.80124e-11 3 -2.064689988349243e-01 -2.064689988049709e-01 2.99534e-11 4.85508e-10 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -1.149196647195372e+00 -1.149196647205341e+00 9.96980e-12 1.67408e-10 2 1.181136243143845e+00 1.181136243126444e+00 1.74003e-11 6.54137e-10 3 -2.724512081149679e-01 -2.724512081657564e-01 5.07885e-11 1.61720e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 1.899115421301422e-01 1.899115421310623e-01 9.20153e-13 5.30334e-12 2 7.290512032985905e-01 7.290512032841647e-01 1.44258e-11 5.96758e-11 3 5.529146143373360e-01 5.529146143240274e-01 1.33086e-11 1.76108e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 3.301132970883671e-01 3.301132970801238e-01 8.24335e-12 7.37273e-10 2 2.658018592627220e-01 2.658018592543561e-01 8.36597e-12 8.78733e-10 3 6.014627691672942e-01 6.014627691654143e-01 1.87994e-12 5.74031e-11 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -2.248103149590144e-01 -2.248103149548065e-01 4.20786e-12 8.24462e-11 2 -4.490604445645702e-01 -4.490604445550458e-01 9.52444e-12 6.88865e-11 3 -4.801667651133046e-01 -4.801667651194735e-01 6.16895e-12 3.66294e-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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.40770e-10 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 Sn | a0 = 4.722855070107835 | (Configuration in file "config-MgSn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -1.343886822570190e+00 -1.343886822563634e+00 6.55653e-12 6.58644e-10 2 -1.900601292368163e+00 -1.900601292371635e+00 3.47167e-12 7.26277e-11 3 -1.376640331835447e+00 -1.376640331836341e+00 8.94174e-13 5.00692e-10 ----------------------------------------------------------------------------------------------------- 2 Sn 1 1.930329199696903e+00 1.930329199699562e+00 2.65854e-12 2.27597e-09 * 2 1.436414425899927e+00 1.436414425882126e+00 1.78015e-11 6.10659e-10 3 -1.619447163979757e+00 -1.619447163965608e+00 1.41487e-11 1.34814e-09 * ----------------------------------------------------------------------------------------------------- 3 Sn 1 1.376920306287096e+00 1.376920306286285e+00 8.11351e-13 9.68654e-11 2 -1.362774996825945e+00 -1.362774996830573e+00 4.62763e-12 2.14093e-10 3 4.192902892235305e-01 4.192902892389538e-01 1.54233e-11 8.04357e-12 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -2.028328908722947e+00 -2.028328908724055e+00 1.10756e-12 3.69424e-11 2 1.360362506195560e+00 1.360362506188700e+00 6.86007e-12 1.14477e-09 * 3 1.487024128570991e+00 1.487024128566968e+00 4.02345e-12 8.61626e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -2.155771438493074e-01 -2.155771438488123e-01 4.95104e-13 7.39458e-12 2 -2.194486612958731e-01 -2.194486612943533e-01 1.51987e-12 1.03737e-11 3 -1.781332284849710e-01 -1.781332284850841e-01 1.13159e-13 5.40643e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 1.230812238826523e+00 1.230812238830317e+00 3.79363e-12 1.67732e-11 2 -9.167595330143929e-01 -9.167595330165537e-01 2.16072e-12 3.47404e-10 3 -9.368651838645241e-01 -9.368651838547944e-01 9.72966e-12 9.86613e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.010171391517938e-01 3.010171391480827e-01 3.71114e-12 1.41624e-11 2 -4.225564557291018e-01 -4.225564557301157e-01 1.01386e-12 1.71584e-09 * 3 6.887026526450983e-02 6.887026526390302e-02 6.06806e-13 8.49866e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -1.043608121921781e+00 -1.043608121928062e+00 6.28075e-12 7.28000e-11 2 -5.363569077623950e-01 -5.363569077617649e-01 6.30052e-13 2.83248e-11 3 2.570550780118255e-01 2.570550780124075e-01 5.82034e-13 3.21050e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 2.588787587831459e-02 2.588787589095931e-02 1.26447e-11 2.27536e-11 2 2.401269377128402e-01 2.401269377133033e-01 4.63046e-13 1.39044e-10 3 7.731425350783282e-02 7.731425350653445e-02 1.29836e-12 2.08214e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -4.639640691884017e-01 -4.639640691789619e-01 9.43984e-12 9.10614e-11 2 2.325459126086400e-02 2.325459128563529e-02 2.47713e-11 5.33152e-10 3 1.167414078083443e-01 1.167414078309991e-01 2.26548e-11 2.56328e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -2.555472015553045e-01 -2.555472015600889e-01 4.78440e-12 3.97173e-11 2 1.202165560872628e+00 1.202165560866636e+00 5.99143e-12 9.59866e-11 3 -2.406864307065249e-01 -2.406864307019273e-01 4.59760e-12 3.07125e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 5.618526753009537e-01 5.618526753014407e-01 4.86944e-13 7.55561e-11 2 -5.577213606596265e-01 -5.577213606487548e-01 1.08717e-11 6.64266e-11 3 -1.625954364283847e-01 -1.625954364050965e-01 2.32883e-11 4.16189e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -2.706206540674587e+00 -2.706206540680440e+00 5.85310e-12 3.02590e-09 * 2 -3.519142108198555e-01 -3.519142108100322e-01 9.82325e-12 1.00504e-10 3 -2.337775964547822e+00 -2.337775964546929e+00 8.93063e-13 2.44835e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 8.962233996961437e-01 8.962233997805958e-01 8.44521e-11 2.46527e-09 * 2 1.552646987710763e+00 1.552646987772832e+00 6.20688e-11 1.07222e-10 3 -1.088600536992505e+00 -1.088600536963418e+00 2.90870e-11 2.23418e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.393878914406636e+00 1.393878914405370e+00 1.26610e-12 2.21085e-10 2 3.422107789237009e-01 3.422107789324035e-01 8.70254e-12 2.52759e-10 3 2.903322936557818e+00 2.903322936543575e+00 1.42428e-11 3.45553e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 7.226044206206551e-03 7.226044185284124e-03 2.09224e-11 9.89733e-11 2 4.085214172944872e-01 4.085214172989441e-01 4.45693e-12 2.19736e-11 3 1.404250995757445e+00 1.404250995747513e+00 9.93272e-12 3.65981e-11 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -1.247354851034203e+00 -1.247354851041842e+00 7.63967e-12 2.21285e-10 2 -1.117461906571102e+00 -1.117461906559884e+00 1.12175e-11 9.26239e-11 3 2.288279873330583e-01 2.288279873264447e-01 6.61360e-12 5.30445e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 1.126065303429000e+00 1.126065303424970e+00 4.02944e-12 2.80120e-11 2 4.755179477707176e-01 4.755179477588160e-01 1.19016e-11 4.42832e-11 3 9.635882251196365e-01 9.635882251424599e-01 2.28234e-11 5.18721e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.129380794014222e-02 2.129380795239539e-02 1.22532e-11 2.24008e-11 2 -8.706724001560568e-03 -8.706723999310934e-03 2.24963e-12 7.48331e-11 3 2.404394595824939e-01 2.404394595682186e-01 1.42752e-11 7.88405e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -6.551043719389452e-02 -6.551043720993725e-02 1.60427e-11 4.38025e-11 2 4.966749084566956e-02 4.966749086027689e-02 1.46073e-11 8.93869e-11 3 4.859280402697930e-01 4.859280402544540e-01 1.53390e-11 2.94821e-09 * ----------------------------------------------------------------------------------------------------- 21 Sn 1 -1.972532068152844e+00 -1.972532068167358e+00 1.45135e-11 6.76375e-11 2 -2.385756468956566e+00 -2.385756468913542e+00 4.30243e-11 2.15826e-10 3 -1.504648994477475e+00 -1.504648994477856e+00 3.81473e-13 1.83193e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 2.328751399804524e+00 2.328751399802507e+00 2.01750e-12 1.21829e-10 2 2.106054665964584e+00 2.106054665962412e+00 2.17160e-12 2.26770e-09 * 3 -8.332266131255028e-01 -8.332266131522865e-01 2.67837e-11 3.92691e-09 * ----------------------------------------------------------------------------------------------------- 23 Sn 1 2.025063494452962e+00 2.025063494448802e+00 4.16067e-12 3.16880e-11 2 -1.302313392018676e+00 -1.302313392015766e+00 2.91034e-12 9.20330e-11 3 1.863851458410376e+00 1.863851458403153e+00 7.22244e-12 1.72242e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.622272185238361e+00 -1.622272185224183e+00 1.41784e-11 1.35098e-10 2 1.803259449215713e+00 1.803259449194644e+00 2.10683e-11 8.84413e-11 3 1.319216466320736e+00 1.319216466314913e+00 5.82245e-12 2.84570e-09 * ----------------------------------------------------------------------------------------------------- 25 Sn 1 -6.071862439045761e-01 -6.071862439014358e-01 3.14027e-12 1.91503e-10 2 3.943885964280544e-01 3.943885964340225e-01 5.96806e-12 5.34496e-11 3 -6.334528616370967e-01 -6.334528616390153e-01 1.91858e-12 3.46345e-09 * ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.484561864949598e-01 2.484561864427234e-01 5.22364e-11 1.38833e-10 2 4.165634266065936e-01 4.165634265843784e-01 2.22152e-11 7.93736e-10 3 -6.910727964610199e-01 -6.910727964604986e-01 5.21361e-13 4.48646e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -3.274132867898777e-01 -3.274132868242290e-01 3.43512e-11 1.73335e-10 2 -6.180834472380590e-01 -6.180834472071726e-01 3.08864e-11 1.20902e-10 3 5.467015702368051e-01 5.467015702371258e-01 3.20743e-13 1.57525e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -1.590962693328555e-01 -1.590962693119469e-01 2.09085e-11 2.82868e-11 2 8.661341631544545e-02 8.661341630506340e-02 1.03820e-11 4.94033e-11 3 2.875577838735875e-01 2.875577838729957e-01 5.91749e-13 4.26798e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 4.942669410914806e-01 4.942669411146045e-01 2.31239e-11 2.19811e-09 * 2 -5.260060811096363e-02 -5.260060808045384e-02 3.05098e-11 5.27909e-11 3 -5.400345896364732e-01 -5.400345896442185e-01 7.74525e-12 1.43407e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 -4.514924758902977e-01 -4.514924758828544e-01 7.44327e-12 1.19911e-09 * 2 3.291266759485031e-01 3.291266759538133e-01 5.31025e-12 6.90545e-10 3 -1.219214334237377e+00 -1.219214334239154e+00 1.77747e-12 4.21214e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.315564594354077e-01 3.315564594312482e-01 4.15951e-12 2.19254e-11 2 -1.024604643113163e+00 -1.024604643113078e+00 8.50431e-14 7.30660e-12 3 6.960905242291929e-01 6.960905242296375e-01 4.44533e-13 1.10147e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.103752399203797e-01 2.103752399172016e-01 3.17810e-12 7.90880e-11 2 5.507657335193930e-01 5.507657335178635e-01 1.52944e-12 6.01033e-10 3 -3.676403663097363e-03 -3.676403661354094e-03 1.74327e-12 2.14265e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 2.89542e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.89542e-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 2.89542e-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.