!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_000 Supported species : Pb 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 = Pb | a0 = 4.949747085571289 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 4.602316254208632e-01 4.602316254248287e-01 3.96555e-12 1.90703e-10 2 3.618154041311368e-01 3.618154041295082e-01 1.62864e-12 1.27982e-11 3 3.775904936982899e-01 3.775904936945102e-01 3.77970e-12 9.98613e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -2.740464440508031e-01 -2.740464440433958e-01 7.40724e-12 7.04995e-10 2 -4.888246915131703e-02 -4.888246915317424e-02 1.85722e-12 9.84109e-10 * 3 5.223234171358754e-01 5.223234171342158e-01 1.65956e-12 4.00484e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -9.477974480816012e-02 -9.477974479071090e-02 1.74492e-11 7.04585e-11 2 3.681492110109056e-01 3.681492110010180e-01 9.88765e-12 3.83511e-10 3 -3.165628488477725e-01 -3.165628488372147e-01 1.05577e-11 2.16178e-10 ----------------------------------------------------------------------------------------------------- 4 Pb 1 4.601084457958677e-01 4.601084457851260e-01 1.07417e-11 4.09770e-10 2 -2.304321447482730e-01 -2.304321447490376e-01 7.64611e-13 6.56904e-10 3 -1.366135967957384e-01 -1.366135967857633e-01 9.97508e-12 6.94186e-12 ----------------------------------------------------------------------------------------------------- 5 Pb 1 1.549621185777236e-01 1.549621185430270e-01 3.46965e-11 7.88307e-11 2 4.507042046159194e-01 4.507042046216757e-01 5.75634e-12 1.25799e-10 3 3.799612878965351e-01 3.799612878881281e-01 8.40700e-12 1.15361e-10 ----------------------------------------------------------------------------------------------------- 6 Pb 1 -5.077020442516311e-01 -5.077020442694973e-01 1.78662e-11 9.36612e-11 2 -5.686426901251346e-02 -5.686426901717788e-02 4.66442e-12 4.36877e-11 3 5.312107598278898e-01 5.312107598437467e-01 1.58569e-11 3.15338e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -8.888543577876699e-02 -8.888543577810266e-02 6.64330e-13 3.92676e-10 2 -2.697903414919522e-01 -2.697903414925957e-01 6.43485e-13 2.94357e-11 3 -7.593835711818486e-01 -7.593835711814793e-01 3.69371e-13 6.75002e-11 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.732621332527221e-01 -2.732621332142590e-01 3.84632e-11 2.89254e-11 2 -4.574420034590609e-01 -4.574420034240256e-01 3.50353e-11 1.30872e-10 3 -3.163753337349341e-01 -3.163753337543772e-01 1.94431e-11 8.14931e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.507187902241277e-01 3.507187902183964e-01 5.73130e-12 1.98543e-11 2 1.039296314071167e-01 1.039296314289667e-01 2.18501e-11 4.76737e-11 3 4.880160895694116e-01 4.880160895744793e-01 5.06772e-12 1.57273e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -4.093382044736135e-01 -4.093382044798269e-01 6.21336e-12 8.74968e-11 2 -3.142741699620740e-01 -3.142741699552289e-01 6.84508e-12 1.94142e-09 * 3 1.665247245846661e-01 1.665247245704768e-01 1.41893e-11 1.08281e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -3.998982835539542e-01 -3.998982835632111e-01 9.25693e-12 1.58205e-11 2 -4.066329917208637e-02 -4.066329918130861e-02 9.22224e-12 7.58683e-11 3 -1.175725370061150e-01 -1.175725370083218e-01 2.20682e-12 1.66333e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 4.887920643794504e-01 4.887920643776524e-01 1.79801e-12 1.15446e-10 2 -5.013503545476096e-01 -5.013503545490559e-01 1.44629e-12 4.99277e-11 3 -1.060379586977234e-01 -1.060379586890163e-01 8.70708e-12 8.59413e-11 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -1.018474291127923e-01 -1.018474291308521e-01 1.80598e-11 4.92652e-10 2 -2.206831251848849e-01 -2.206831251690748e-01 1.58101e-11 1.04921e-09 * 3 -5.148949563449048e-01 -5.148949563584622e-01 1.35574e-11 1.27606e-10 ----------------------------------------------------------------------------------------------------- 14 Pb 1 -3.316476302525996e-01 -3.316476302569636e-01 4.36406e-12 1.18472e-09 * 2 -2.800158278457215e-01 -2.800158278609117e-01 1.51902e-11 5.04089e-11 3 2.793766438332847e-01 2.793766438337802e-01 4.95548e-13 4.90265e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 4.411754792288415e-01 4.411754792284761e-01 3.65374e-13 4.96159e-10 2 9.351510977554268e-02 9.351510974000619e-02 3.55365e-11 7.25646e-11 3 1.883774563139531e-01 1.883774563397148e-01 2.57616e-11 1.50847e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 3.467292388974410e-01 3.467292388858517e-01 1.15893e-11 7.84291e-11 2 3.451065701113218e-01 3.451065701508328e-01 3.95110e-11 6.99766e-11 3 2.254747831615024e-01 2.254747831611312e-01 3.71203e-13 2.09825e-09 * ----------------------------------------------------------------------------------------------------- 17 Pb 1 3.401081756421679e-01 3.401081756146612e-01 2.75068e-11 2.46448e-11 2 3.542358139804258e-01 3.542358139676746e-01 1.27512e-11 6.71368e-10 3 1.125224058290247e-01 1.125224058455164e-01 1.64916e-11 1.24103e-10 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -1.987196103730652e-02 -1.987196102729385e-02 1.00127e-11 1.34559e-10 2 3.023393378099079e-01 3.023393378370909e-01 2.71830e-11 1.29485e-10 3 9.706998253126714e-02 9.706998253827895e-02 7.01181e-12 2.00976e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -1.018492795325927e-01 -1.018492794930232e-01 3.95695e-11 1.31857e-09 * 2 3.868991930996234e-01 3.868991930983204e-01 1.30296e-12 2.12561e-10 3 -1.973628776240755e-01 -1.973628776335477e-01 9.47228e-12 1.02728e-09 * ----------------------------------------------------------------------------------------------------- 20 Pb 1 4.606070838354197e-01 4.606070838408107e-01 5.39097e-12 2.18403e-10 2 -1.073438453240030e-01 -1.073438453206983e-01 3.30469e-12 5.79963e-10 3 -5.423947876606807e-01 -5.423947877028856e-01 4.22049e-11 1.01912e-10 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -1.171980689535645e-01 -1.171980689565287e-01 2.96420e-12 4.42162e-11 2 3.166736236314692e-01 3.166736236123539e-01 1.91153e-11 8.20580e-11 3 3.455424756580441e-01 3.455424756638034e-01 5.75928e-12 1.23686e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 -1.626221912842719e-01 -1.626221912992203e-01 1.49484e-11 1.80203e-12 2 4.004745584727599e-01 4.004745584722483e-01 5.11591e-13 1.57466e-10 3 7.320104953648913e-01 7.320104953715864e-01 6.69509e-12 2.45024e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -4.803663846372750e-01 -4.803663846650042e-01 2.77292e-11 9.65957e-11 2 3.823255140757987e-01 3.823255140875512e-01 1.17524e-11 1.15642e-11 3 -4.675398103742283e-01 -4.675398103722215e-01 2.00678e-12 2.06557e-11 ----------------------------------------------------------------------------------------------------- 24 Pb 1 1.886156454261648e-01 1.886156454128571e-01 1.33076e-11 1.69307e-10 2 -1.530118052833161e-01 -1.530118052864678e-01 3.15167e-12 3.94153e-11 3 -5.359792418101966e-01 -5.359792418087380e-01 1.45861e-12 6.45776e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 2.038389560949780e-01 2.038389560894501e-01 5.52788e-12 1.72287e-10 2 1.246718872671164e-01 1.246718872601484e-01 6.96800e-12 5.11841e-10 3 2.014396653600195e-01 2.014396653698279e-01 9.80840e-12 2.56513e-10 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -5.137390477732532e-01 -5.137390477580182e-01 1.52350e-11 5.23935e-10 2 1.180359656353876e-01 1.180359656373991e-01 2.01154e-12 5.36171e-11 3 -5.249458634624548e-01 -5.249458634558648e-01 6.58995e-12 2.80814e-10 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.916035649208222e-02 -2.916035651380815e-02 2.17259e-11 2.45658e-09 * 2 -6.226666078263666e-01 -6.226666078199479e-01 6.41875e-12 1.25925e-10 3 4.249947948981795e-02 4.249947946648849e-02 2.33295e-11 1.30064e-09 * ----------------------------------------------------------------------------------------------------- 28 Pb 1 1.598696747921574e-01 1.598696747959029e-01 3.74553e-12 1.80796e-11 2 -8.887125129755467e-02 -8.887125130262108e-02 5.06641e-12 2.16168e-11 3 -2.930335695526943e-01 -2.930335695529492e-01 2.54907e-13 6.89743e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 2.583823467332488e-01 2.583823467178488e-01 1.54000e-11 1.58397e-10 2 -1.649173060292722e-01 -1.649173060169309e-01 1.23413e-11 7.46296e-10 3 3.886128218656288e-01 3.886128218805236e-01 1.48948e-11 8.46132e-11 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -4.840807201360007e-01 -4.840807201387208e-01 2.72010e-12 6.72286e-10 2 -4.695044828149125e-01 -4.695044828144827e-01 4.29767e-13 8.84317e-11 3 1.536248753753730e-01 1.536248753760869e-01 7.13901e-13 8.61010e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -4.186118334468764e-01 -4.186118334492587e-01 2.38237e-12 8.94653e-11 2 8.344784093957598e-02 8.344784095058601e-02 1.10100e-11 5.51013e-11 3 -3.710691521961268e-01 -3.710691522203788e-01 2.42520e-11 2.90749e-10 ----------------------------------------------------------------------------------------------------- 32 Pb 1 4.947675477798145e-01 4.947675478000393e-01 2.02249e-11 1.11620e-10 2 -1.656105628130899e-01 -1.656105628061101e-01 6.97986e-12 3.03031e-11 3 -3.241175220598060e-02 -3.241175221734902e-02 1.13684e-11 6.31706e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 5.03859e-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. MONOATOMIC STRUCTURE -- Species = Sn | a0 = 4.860006332397461 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -5.667461454361441e-01 -5.667461454290263e-01 7.11775e-12 7.15658e-11 2 -8.900037474671481e-01 -8.900037474636341e-01 3.51397e-12 5.39004e-10 3 -2.632512357746598e-01 -2.632512357765276e-01 1.86784e-12 6.53999e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 3.691738071081669e+00 3.691738071073489e+00 8.18057e-12 1.69491e-10 2 -9.422384309898667e-02 -9.422384311057284e-02 1.15862e-11 1.28579e-10 3 -4.445373387220047e+00 -4.445373387229874e+00 9.82681e-12 2.19087e-10 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -3.183120014488524e+00 -3.183120014495671e+00 7.14628e-12 1.63729e-10 2 -4.512661837347298e+00 -4.512661837408844e+00 6.15463e-11 8.12124e-11 3 2.332795717539925e-01 2.332795717462293e-01 7.76321e-12 2.38554e-10 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -4.812221151567534e+00 -4.812221151572121e+00 4.58744e-12 1.08246e-10 2 -1.598122877776014e+00 -1.598122877777027e+00 1.01297e-12 2.37071e-09 * 3 3.389868778136765e+00 3.389868778138145e+00 1.38023e-12 8.68483e-11 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.037830443565524e+00 -1.037830443539845e+00 2.56790e-11 6.70124e-11 2 -3.864389889661176e+00 -3.864389889656355e+00 4.82103e-12 6.76692e-10 3 -5.224004192337404e+00 -5.224004192187151e+00 1.50252e-10 1.65150e-10 ----------------------------------------------------------------------------------------------------- 6 Sn 1 3.258195252168842e+00 3.258195252225518e+00 5.66760e-11 7.42602e-11 2 1.200427086113213e+00 1.200427086116781e+00 3.56826e-12 1.27525e-10 3 -2.612812834492604e+00 -2.612812834490887e+00 1.71729e-12 6.06692e-11 ----------------------------------------------------------------------------------------------------- 7 Sn 1 3.905617716287554e+00 3.905617716293741e+00 6.18705e-12 5.74969e-10 2 -3.208598180750911e+00 -3.208598180735695e+00 1.52154e-11 8.93312e-11 3 8.514000087858034e-01 8.514000087879735e-01 2.17015e-12 1.45525e-10 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -1.660629219150782e+00 -1.660629219147621e+00 3.16103e-12 4.20091e-11 2 6.703408765215191e+00 6.703408765372104e+00 1.56913e-10 2.56254e-10 3 1.401896574680308e+00 1.401896574688439e+00 8.13083e-12 1.02538e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -2.786881589818493e+00 -2.786881589813293e+00 5.20028e-12 1.13153e-10 2 1.444228075083400e+00 1.444228075069697e+00 1.37033e-11 4.44200e-11 3 -3.184133111198797e+00 -3.184133111214412e+00 1.56146e-11 4.41083e-10 ----------------------------------------------------------------------------------------------------- 10 Sn 1 8.954249833588240e-01 8.954249833628365e-01 4.01246e-12 6.57117e-10 2 1.784813142050997e+00 1.784813142048725e+00 2.27152e-12 1.20516e-10 3 -2.020888203763336e+00 -2.020888203762584e+00 7.51843e-13 7.23199e-11 ----------------------------------------------------------------------------------------------------- 11 Sn 1 2.322949920956654e+00 2.322949920919788e+00 3.68652e-11 1.06065e-10 2 -1.054417302744102e+00 -1.054417302739187e+00 4.91518e-12 5.21738e-10 3 1.580792216417316e+00 1.580792216422647e+00 5.33107e-12 4.70242e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -1.923205187451016e+00 -1.923205187437155e+00 1.38611e-11 3.47282e-10 2 1.515264853948466e+00 1.515264853949661e+00 1.19549e-12 1.95728e-11 3 1.301341569722728e+00 1.301341569719493e+00 3.23563e-12 5.10481e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -1.626747717789566e+00 -1.626747717788908e+00 6.58140e-13 1.24384e-10 2 -8.205775667192694e-01 -8.205775667175136e-01 1.75582e-12 6.54420e-11 3 -2.007970957241440e+00 -2.007970957295382e+00 5.39417e-11 8.87120e-10 * ----------------------------------------------------------------------------------------------------- 14 Sn 1 1.117984059300470e+00 1.117984059286765e+00 1.37053e-11 1.76930e-09 * 2 1.560326574422891e+00 1.560326574418614e+00 4.27702e-12 4.02005e-11 3 -7.375420936867984e-01 -7.375420936854514e-01 1.34692e-12 6.11284e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 3.342794793496342e+00 3.342794793474720e+00 2.16227e-11 1.54845e-10 2 -8.244032546158371e-01 -8.244032546157966e-01 4.05231e-14 5.79262e-10 3 -1.075115517371979e+00 -1.075115517373797e+00 1.81766e-12 2.27733e-11 ----------------------------------------------------------------------------------------------------- 16 Sn 1 -6.256435229507886e-01 -6.256435229517461e-01 9.57456e-13 7.11080e-11 2 3.054438455486029e+00 3.054438455488873e+00 2.84350e-12 6.80713e-11 3 -1.739945901208689e-01 -1.739945901142929e-01 6.57599e-12 2.94220e-10 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -2.216875293181659e+00 -2.216875293162416e+00 1.92433e-11 3.21096e-10 2 -4.277031102844375e+00 -4.277031102822247e+00 2.21281e-11 2.90125e-09 * 3 -2.554760376424956e+00 -2.554760376411182e+00 1.37743e-11 2.43007e-10 ----------------------------------------------------------------------------------------------------- 18 Sn 1 4.556697085483553e+00 4.556697085486609e+00 3.05533e-12 6.34444e-11 2 6.904100341388514e-01 6.904100341254585e-01 1.33928e-11 6.86102e-11 3 -8.527885958515131e-01 -8.527885958482676e-01 3.24551e-12 4.07735e-10 ----------------------------------------------------------------------------------------------------- 19 Sn 1 1.679079904073108e+00 1.679079904033542e+00 3.95657e-11 1.19504e-10 2 -8.646696763297720e-01 -8.646696763295771e-01 1.94844e-13 7.43052e-11 3 8.719828327844770e-01 8.719828327856537e-01 1.17673e-12 9.36899e-11 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -2.797857768363523e+00 -2.797857768297584e+00 6.59388e-11 1.03937e-10 2 1.728754485857000e+00 1.728754485846134e+00 1.08658e-11 4.12121e-11 3 4.826920687936988e+00 4.826920687936264e+00 7.23865e-13 2.51270e-09 * ----------------------------------------------------------------------------------------------------- 21 Sn 1 -5.256702384335402e-01 -5.256702384386572e-01 5.11702e-12 9.55844e-11 2 -2.591325525698188e+00 -2.591325525692522e+00 5.66569e-12 5.20979e-10 3 4.052337361562603e+00 4.052337361581949e+00 1.93463e-11 7.75211e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 3.646017760776688e+00 3.646017760775973e+00 7.15872e-13 1.42581e-10 2 -2.181407466256887e-01 -2.181407466244419e-01 1.24672e-12 3.54677e-11 3 9.127219458649743e-01 9.127219458661265e-01 1.15219e-12 4.72428e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -7.276262180004971e-01 -7.276262180018854e-01 1.38833e-12 1.12975e-10 2 6.457815553934617e-01 6.457815553933715e-01 9.02611e-14 1.73981e-11 3 -6.487625801953167e-01 -6.487625801985640e-01 3.24729e-12 9.65057e-10 * ----------------------------------------------------------------------------------------------------- 24 Sn 1 -1.659773718974833e+00 -1.659773718974956e+00 1.22125e-13 1.38202e-10 2 -9.110105491211349e-01 -9.110105491253379e-01 4.20297e-12 1.58904e-09 * 3 8.149375163429576e-01 8.149375163358107e-01 7.14695e-12 3.83520e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -3.573726018087816e+00 -3.573726018102638e+00 1.48215e-11 1.07644e-09 * 2 1.566367565117902e+00 1.566367565115478e+00 2.42384e-12 1.40290e-11 3 -2.159078350583767e+00 -2.159078350592072e+00 8.30580e-12 1.18411e-10 ----------------------------------------------------------------------------------------------------- 26 Sn 1 1.475456086959177e+00 1.475456086973027e+00 1.38500e-11 1.47534e-10 2 1.621476833277439e+00 1.621476833289933e+00 1.24947e-11 6.99085e-11 3 -9.046849923046246e-01 -9.046849923373823e-01 3.27577e-11 1.80846e-10 ----------------------------------------------------------------------------------------------------- 27 Sn 1 3.356433706987922e+00 3.356433706974753e+00 1.31686e-11 6.14073e-11 2 -8.960731668256150e-01 -8.960731667859513e-01 3.96637e-11 2.22910e-10 3 3.113726234829725e+00 3.113726234829080e+00 6.45262e-13 4.17260e-10 ----------------------------------------------------------------------------------------------------- 28 Sn 1 -1.570158604218848e+00 -1.570158604192998e+00 2.58498e-11 1.57885e-10 2 1.283205565810589e+00 1.283205565832790e+00 2.22011e-11 4.19031e-11 3 1.009279833513349e+00 1.009279833573172e+00 5.98230e-11 2.07301e-11 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -5.763135762512304e+00 -5.763135762510895e+00 1.40865e-12 1.34150e-10 2 -2.585283082236556e+00 -2.585283082264641e+00 2.80851e-11 1.07237e-10 3 1.443312291156585e+00 1.443312291116279e+00 4.03060e-11 3.68072e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 3.701548544194532e+00 3.701548544203867e+00 9.33520e-12 9.00160e-11 2 3.534179541502983e+00 3.534179541495049e+00 7.93365e-12 2.67089e-11 3 -1.218726050744226e+00 -1.218726050761062e+00 1.68365e-11 4.02289e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 2.065963252728007e+00 2.065963252716293e+00 1.17137e-11 4.71694e-11 2 -7.904594566220713e-01 -7.904594566199911e-01 2.08022e-12 6.40697e-10 3 2.493916531811402e+00 2.493916531808985e+00 2.41673e-12 2.93343e-11 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -1.958052523861949e+00 -1.958052523865573e+00 3.62377e-12 8.10729e-11 2 1.668309273065732e+00 1.668309273067514e+00 1.78235e-12 9.15357e-12 3 1.786173114012366e+00 1.786173114011915e+00 4.50084e-13 3.97786e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.22964e-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 = Pb Sn | a0 = 4.857075753126991 | (Configuration in file "config-PbSn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 3.525251355115919e-01 3.525251355147583e-01 3.16636e-12 2.23895e-11 2 4.130671545673042e-01 4.130671545621153e-01 5.18885e-12 2.92446e-11 3 4.167432838484082e-01 4.167432838491009e-01 6.92668e-13 8.84370e-12 ----------------------------------------------------------------------------------------------------- 2 Sn 1 -5.127566588119837e-01 -5.127566588164544e-01 4.47065e-12 1.07201e-10 2 -1.530910309147014e+00 -1.530910309161948e+00 1.49345e-11 9.62870e-11 3 -6.173131919894338e-01 -6.173131919914948e-01 2.06102e-12 1.92979e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -8.596596798370083e-01 -8.596596798422347e-01 5.22637e-12 8.35146e-11 2 -5.375014749682745e-01 -5.375014749708079e-01 2.53342e-12 6.96242e-11 3 -8.765651909246598e-01 -8.765651908980695e-01 2.65903e-11 4.46504e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -3.737390163017813e-02 -3.737390162230076e-02 7.87737e-12 1.09385e-10 2 -4.381654778275231e-01 -4.381654778244383e-01 3.08481e-12 2.38981e-12 3 -3.211803878233747e-01 -3.211803878202564e-01 3.11834e-12 1.56271e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -3.750748867977563e-01 -3.750748867973309e-01 4.25437e-13 1.47771e-10 2 -3.910150725518118e-01 -3.910150725571971e-01 5.38536e-12 1.38721e-10 3 6.686779355682061e-03 6.686779359567139e-03 3.88508e-12 1.57961e-12 ----------------------------------------------------------------------------------------------------- 6 Sn 1 9.183478208430834e-01 9.183478208203192e-01 2.27642e-11 1.76936e-09 * 2 -2.650114968556464e-02 -2.650114968690623e-02 1.34159e-12 3.48755e-10 3 -7.163300581504382e-01 -7.163300581461678e-01 4.27036e-12 7.02371e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -5.551307688832366e-02 -5.551307688561775e-02 2.70591e-12 1.26152e-11 2 5.968400108089249e-02 5.968400107321265e-02 7.67984e-12 1.52990e-11 3 2.843326302684455e-01 2.843326302735673e-01 5.12185e-12 2.37831e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 1.029085203421473e+00 1.029085203428364e+00 6.89093e-12 9.69596e-11 2 1.882415040113933e-01 1.882415040092681e-01 2.12522e-12 6.67542e-11 3 9.666702182496396e-01 9.666702183095046e-01 5.98650e-11 7.59832e-11 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -1.681149709584552e+00 -1.681149709584974e+00 4.21663e-13 1.04785e-09 * 2 -3.984229747930111e-01 -3.984229748002385e-01 7.22739e-12 3.25938e-11 3 -8.684313984262177e-01 -8.684313984294589e-01 3.24119e-12 5.55097e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 6.133675706527890e-01 6.133675706476889e-01 5.10014e-12 6.34758e-10 * 2 1.616474560202838e+00 1.616474560205704e+00 2.86571e-12 3.12967e-11 3 -1.159621028180609e+00 -1.159621028177235e+00 3.37441e-12 3.94895e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -9.673845740742681e-01 -9.673845740583492e-01 1.59189e-11 1.03448e-10 2 -2.106777226663197e-02 -2.106777226687139e-02 2.39420e-13 1.53890e-10 3 -6.442564264960507e-01 -6.442564264827827e-01 1.32681e-11 2.12185e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -7.729077248676764e-01 -7.729077248647706e-01 2.90590e-12 3.09825e-11 2 8.369306856301869e-01 8.369306856294682e-01 7.18758e-13 3.75203e-11 3 8.107976400024284e-01 8.107976399940031e-01 8.42526e-12 3.83162e-10 ----------------------------------------------------------------------------------------------------- 13 Sn 1 1.405986972988994e+00 1.405986972971844e+00 1.71503e-11 3.41922e-10 2 1.211041276072345e+00 1.211041276071769e+00 5.76206e-13 5.61837e-11 3 -1.794651500264128e-01 -1.794651500178750e-01 8.53784e-12 1.26927e-10 ----------------------------------------------------------------------------------------------------- 14 Sn 1 -4.958850972717972e-01 -4.958850972740028e-01 2.20551e-12 1.34108e-10 2 -5.487674493550836e-01 -5.487674493451052e-01 9.97835e-12 1.80904e-11 3 5.026333645649061e-01 5.026333645602572e-01 4.64895e-12 1.04066e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 -2.773007635847350e-01 -2.773007635859032e-01 1.16812e-12 4.74110e-12 2 2.074604525712407e-01 2.074604526083589e-01 3.71182e-11 4.17970e-11 3 -1.294072709074786e-01 -1.294072709113243e-01 3.84573e-12 3.89164e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 5.657543903487188e-01 5.657543903447043e-01 4.01446e-12 4.75907e-11 2 2.832463648583740e-01 2.832463648582110e-01 1.63036e-13 5.74376e-11 3 -1.991096154560949e-02 -1.991096154131244e-02 4.29705e-12 1.30539e-09 * ----------------------------------------------------------------------------------------------------- 17 Sn 1 -6.745163606807607e-01 -6.745163606752257e-01 5.53502e-12 5.48134e-11 2 -1.050793524938131e+00 -1.050793524940781e+00 2.64988e-12 6.12355e-11 3 -2.903580653606589e-01 -2.903580653417407e-01 1.89182e-11 6.89085e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -9.747631514274746e-01 -9.747631514346361e-01 7.16149e-12 3.90740e-09 * 2 -1.208651891511890e+00 -1.208651891524575e+00 1.26852e-11 1.55818e-11 3 5.939648492477494e-01 5.939648492422125e-01 5.53690e-12 4.08958e-10 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -2.231875802520861e-01 -2.231875802763466e-01 2.42605e-11 5.07862e-11 2 -2.287694427284546e-01 -2.287694427221297e-01 6.32494e-12 7.38381e-11 3 3.696990799413956e-01 3.696990799439698e-01 2.57422e-12 1.39991e-10 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -3.391879017139522e-01 -3.391879017256027e-01 1.16505e-11 1.81754e-10 2 2.955513840412738e-01 2.955513840424003e-01 1.12654e-12 1.16263e-10 3 8.929208446456569e-01 8.929208446411420e-01 4.51494e-12 1.50096e-09 * ----------------------------------------------------------------------------------------------------- 21 Pb 1 1.023877945454100e+00 1.023877945461616e+00 7.51599e-12 5.84031e-11 2 -3.796846479503532e-01 -3.796846479531464e-01 2.79327e-12 5.04533e-11 3 4.666275539612101e-01 4.666275539674739e-01 6.26371e-12 1.30991e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 3.959262469559398e-01 3.959262469597130e-01 3.77326e-12 1.34408e-10 2 -8.794958750328880e-01 -8.794958750306759e-01 2.21201e-12 1.49549e-10 3 -1.057435896049685e+00 -1.057435896048843e+00 8.41993e-13 3.34051e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -3.698031880024424e-01 -3.698031880022913e-01 1.51101e-13 9.02099e-10 * 2 4.111980220170311e-01 4.111980220152599e-01 1.77119e-12 4.74831e-10 3 -3.770675145588600e-03 -3.770675141398528e-03 4.19007e-12 1.84212e-10 ----------------------------------------------------------------------------------------------------- 24 Sn 1 -8.603804478420114e-01 -8.603804478311911e-01 1.08203e-11 1.07065e-09 * 2 -6.358378428399282e-01 -6.358378428577696e-01 1.78414e-11 3.66855e-10 3 -6.896035074139694e-01 -6.896035074157362e-01 1.76681e-12 1.15947e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 5.335799850169445e-02 5.335799852867715e-02 2.69827e-11 7.49864e-11 2 3.443716991039514e-01 3.443716990967204e-01 7.23094e-12 3.01374e-11 3 2.110340933700632e-01 2.110340933686264e-01 1.43682e-12 7.25371e-10 * ----------------------------------------------------------------------------------------------------- 26 Sn 1 -2.630245341416659e-01 -2.630245341432003e-01 1.53433e-12 2.32701e-10 2 -2.040708421115860e-01 -2.040708421318386e-01 2.02526e-11 1.52263e-10 3 5.901792910211143e-01 5.901792910307028e-01 9.58844e-12 2.62109e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.929522363761924e-01 1.929522363733982e-01 2.79418e-12 2.12984e-10 2 4.985022075896051e-01 4.985022075906650e-01 1.05993e-12 3.93494e-10 3 7.333440553300302e-02 7.333440552729155e-02 5.71147e-12 1.02092e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 4.878879637197555e-01 4.878879637118607e-01 7.89474e-12 1.03070e-10 2 -1.484870047862508e-01 -1.484870047946742e-01 8.42346e-12 7.36999e-11 3 -2.513504583346848e-01 -2.513504583351473e-01 4.62463e-13 2.92032e-10 ----------------------------------------------------------------------------------------------------- 29 Pb 1 1.701177392053932e+00 1.701177392043405e+00 1.05265e-11 4.74209e-09 * 2 5.010153698515787e-01 5.010153697955947e-01 5.59840e-11 6.44380e-11 3 7.200230974760333e-01 7.200230974672787e-01 8.75466e-12 1.17188e-09 * ----------------------------------------------------------------------------------------------------- 30 Pb 1 3.980114369584238e-01 3.980114369383265e-01 2.00973e-11 2.81727e-10 2 6.257628235198895e-01 6.257628235144751e-01 5.41445e-12 3.97964e-11 3 -4.039363901311493e-01 -4.039363901586040e-01 2.74546e-11 1.09098e-10 ----------------------------------------------------------------------------------------------------- 31 Sn 1 1.287146077378670e+00 1.287146077386381e+00 7.71139e-12 7.39007e-11 2 7.090197706347228e-01 7.090197706295028e-01 5.21994e-12 4.59950e-11 3 1.437524983152240e+00 1.437524983179143e+00 2.69031e-11 2.37299e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 -6.855351537566857e-01 -6.855351537505060e-01 6.17972e-12 9.85911e-11 2 4.265754767417687e-01 4.265754767453202e-01 3.55149e-12 5.24257e-11 3 -1.142360577319544e-01 -1.142360577050228e-01 2.69316e-11 1.17743e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 1.11123e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.11123e-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 1.11123e-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.