!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 Supported species : Cd Hg S Se Te Zn 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 = Cd | a0 = 4.51799964905 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 4.159968042564837e-01 4.159968042561815e-01 3.02258e-13 5.18174e-12 2 1.254240109816466e-01 1.254240109817599e-01 1.13271e-13 2.47552e-12 3 -2.757966461481871e-02 -2.757966461481484e-02 3.87190e-15 3.11864e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -1.435786797874973e+00 -1.435786797874561e+00 4.12337e-13 3.00027e-12 2 1.141827241238088e+00 1.141827241237276e+00 8.11795e-13 8.58202e-13 3 2.219956022298050e-01 2.219956022292682e-01 5.36821e-13 3.10060e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -3.947234035009113e-01 -3.947234035013186e-01 4.07285e-13 1.01457e-11 2 4.075132345111203e-01 4.075132345110699e-01 5.04596e-14 7.14556e-12 3 8.887858040039204e-01 8.887858040037323e-01 1.88072e-13 3.45757e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 9.697241729559082e-01 9.697241729552492e-01 6.59028e-13 1.59683e-12 2 3.610754395157586e-01 3.610754395155398e-01 2.18769e-13 6.98536e-12 3 5.323386636212698e-01 5.323386636213825e-01 1.12688e-13 1.77469e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.601468985276925e+00 1.601468985277829e+00 9.03944e-13 3.51239e-11 * 2 -4.204470478960000e-01 -4.204470478953857e-01 6.14231e-13 3.85786e-12 3 1.299776174283253e-01 1.299776174271881e-01 1.13723e-12 4.10302e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -2.911695966832407e-01 -2.911695966832984e-01 5.77316e-14 3.51197e-12 2 -4.486253458453806e-01 -4.486253458456484e-01 2.67786e-13 3.15481e-12 3 4.802384011276906e-01 4.802384011279208e-01 2.30205e-13 9.03777e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 -6.917026218437565e-01 -6.917026218448153e-01 1.05882e-12 9.80993e-13 2 2.937527661310990e-01 2.937527661314925e-01 3.93519e-13 6.00603e-12 3 -6.750616656262689e-01 -6.750616656263233e-01 5.44009e-14 1.77935e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -3.364716540428828e-01 -3.364716540422669e-01 6.15952e-13 1.21768e-11 2 -2.822203173689649e+00 -2.822203173689210e+00 4.39648e-13 2.07914e-10 * 3 1.249833162241490e+00 1.249833162240361e+00 1.12910e-12 3.44280e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -6.008016207672741e-01 -6.008016207676316e-01 3.57492e-13 3.83771e-12 2 -1.605683651648548e+00 -1.605683651647551e+00 9.97202e-13 1.68177e-12 3 -6.162681607991082e-01 -6.162681607990248e-01 8.33777e-14 1.81044e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 2.021711147774410e-01 2.021711147778389e-01 3.97932e-13 7.70958e-12 2 1.638459504023424e+00 1.638459504023227e+00 1.96954e-13 1.18994e-12 3 -1.571689791764508e+00 -1.571689791764039e+00 4.69402e-13 4.00147e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -2.283963979014158e+00 -2.283963979013191e+00 9.66338e-13 1.32525e-11 2 -2.931124046656779e+00 -2.931124046657182e+00 4.02345e-13 2.87503e-12 3 1.880880360653138e+00 1.880880360653366e+00 2.28040e-13 1.40927e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -7.959785631490500e-01 -7.959785631500185e-01 9.68448e-13 5.49782e-12 2 7.211739078733658e-01 7.211739078722136e-01 1.15219e-12 3.11854e-11 3 9.985526071963309e-01 9.985526071981184e-01 1.78757e-12 2.80965e-11 ----------------------------------------------------------------------------------------------------- 13 Cd 1 4.644010663471685e-01 4.644010663481193e-01 9.50795e-13 3.07682e-12 2 -1.418121166599571e+00 -1.418121166599965e+00 3.93685e-13 8.07332e-12 3 -5.330670032323079e+00 -5.330670032322761e+00 3.17968e-13 8.35776e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 1.992836385902117e-01 1.992836385898738e-01 3.37952e-13 3.60736e-12 2 6.539516086224487e-01 6.539516086224022e-01 4.65183e-14 1.43086e-12 3 -7.158658347952149e-01 -7.158658347972620e-01 2.04703e-12 5.07072e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.977414714667273e+00 3.977414714666263e+00 1.01030e-12 8.42881e-13 2 -2.441472095737237e+00 -2.441472095738302e+00 1.06448e-12 1.32347e-11 3 -3.262564650970970e-01 -3.262564650968044e-01 2.92599e-13 1.10876e-11 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -8.358102971529766e-02 -8.358102971583020e-02 5.32546e-13 1.71327e-12 2 4.873654458048506e+00 4.873654458050980e+00 2.47358e-12 5.71987e-12 3 1.385821932109698e+00 1.385821932108589e+00 1.10911e-12 3.37219e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -8.390598863098415e-02 -8.390598863200947e-02 1.02532e-12 1.56528e-11 2 1.413528131976670e-01 1.413528131973455e-01 3.21465e-13 5.54573e-12 3 -8.795271626219632e-01 -8.795271626221715e-01 2.08278e-13 5.63116e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -2.879850872703087e-02 -2.879850872759166e-02 5.60791e-13 2.63774e-12 2 1.048119080548539e+00 1.048119080549760e+00 1.22036e-12 1.08109e-11 3 -8.313235226746034e-01 -8.313235226726732e-01 1.93023e-12 4.44023e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 5.149948685188204e-01 5.149948685209947e-01 2.17437e-12 1.67055e-12 2 -1.978754375008529e-01 -1.978754375007208e-01 1.32033e-13 5.68307e-12 3 4.149306484627499e-01 4.149306484633331e-01 5.83256e-13 4.45399e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.143874729307483e-01 3.143874729313918e-01 6.43541e-13 3.16858e-13 2 6.377242559618803e-01 6.377242559598507e-01 2.02960e-12 1.34669e-11 3 -1.054158094184743e-02 -1.054158094116593e-02 6.81495e-13 2.96937e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 3.059058521803197e-01 3.059058521798191e-01 5.00600e-13 5.19346e-12 2 7.090667799331511e-01 7.090667799338120e-01 6.60805e-13 5.70044e-12 3 -1.189492000501347e-02 -1.189492000568860e-02 6.75132e-13 2.68776e-11 ----------------------------------------------------------------------------------------------------- 22 Cd 1 -6.410152806173841e-01 -6.410152806165584e-01 8.25673e-13 2.17912e-11 2 3.158594668056571e-01 3.158594668054709e-01 1.86184e-13 3.72768e-12 3 6.043883231577626e-01 6.043883231602873e-01 2.52476e-12 1.00314e-10 * ----------------------------------------------------------------------------------------------------- 23 Cd 1 -7.082018527221288e-01 -7.082018527209877e-01 1.14109e-12 3.82805e-12 2 6.234087803376500e-01 6.234087803367101e-01 9.39915e-13 5.52713e-12 3 -8.680395916757275e-01 -8.680395916766181e-01 8.90621e-13 1.11966e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 4.813957586481976e-01 4.813957586524918e-01 4.29429e-12 4.88898e-12 2 -5.220227590357247e-01 -5.220227590355881e-01 1.36557e-13 1.05315e-11 3 -3.089727690990529e-01 -3.089727691001152e-01 1.06232e-12 4.68447e-11 * ----------------------------------------------------------------------------------------------------- 25 Cd 1 -7.840601048868114e-01 -7.840601048870950e-01 2.83551e-13 6.72729e-12 2 -1.213951708314581e+00 -1.213951708312595e+00 1.98663e-12 5.45319e-12 3 -3.525855896256681e-01 -3.525855896225835e-01 3.08459e-12 1.41033e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.180567389547111e+00 1.180567389549980e+00 2.86882e-12 1.59293e-11 2 1.043865702183000e+00 1.043865702181542e+00 1.45817e-12 3.82161e-12 3 -6.505737500865840e-01 -6.505737500876191e-01 1.03506e-12 3.32004e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 8.381603812132099e-01 8.381603812123634e-01 8.46545e-13 9.46676e-12 2 -1.984663988059451e+00 -1.984663988057293e+00 2.15872e-12 1.54183e-11 3 3.798769602402970e-01 3.798769602426916e-01 2.39458e-12 1.28075e-11 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.591290823258508e+00 -1.591290823257835e+00 6.73461e-13 1.98885e-12 2 1.240421997500017e+00 1.240421997499264e+00 7.53397e-13 2.00684e-12 3 7.400858381714761e-01 7.400858381706247e-01 8.51430e-13 6.19493e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -2.376883473073693e+00 -2.376883473075860e+00 2.16671e-12 8.85958e-12 2 -1.314343814724815e+00 -1.314343814724733e+00 8.12683e-14 7.52221e-12 3 6.694988291581697e-01 6.694988291560029e-01 2.16682e-12 7.66176e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 8.068853680347421e-01 8.068853680296102e-01 5.13189e-12 1.22504e-11 2 1.570596448803877e+00 1.570596448804217e+00 3.40838e-13 3.95461e-12 3 1.690265813304832e+00 1.690265813304283e+00 5.48228e-13 4.84954e-11 * ----------------------------------------------------------------------------------------------------- 31 Cd 1 1.121003837664944e+00 1.121003837665017e+00 7.34968e-14 1.77296e-11 2 -5.336032537302347e-01 -5.336032537307318e-01 4.97158e-13 1.03351e-11 3 8.952603220188927e-01 8.952603220206604e-01 1.76770e-12 9.28491e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -2.654261271014236e-01 -2.654261271023458e-01 9.22207e-13 5.10958e-12 2 3.068899932219307e-01 3.068899932205282e-01 1.40243e-12 4.80865e-12 3 1.411961662470708e-02 1.411961662432339e-02 3.83688e-13 1.05776e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.46483e-11 max{(|F_model|+|F_numer|)/2, 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 = Hg | a0 = 4.6159992218 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 -1.872049939381258e+00 -1.872049939381370e+00 1.11466e-13 5.55778e-13 2 -2.473118504545983e+00 -2.473118504546192e+00 2.09166e-13 2.81641e-12 3 -1.954427221029091e+00 -1.954427221029006e+00 8.48210e-14 2.14939e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 2.422154658923617e+00 2.422154658923816e+00 1.98952e-13 1.48859e-12 2 2.107202225046158e+00 2.107202225045810e+00 3.47278e-13 1.68932e-12 3 -5.761313621271428e-01 -5.761313621273221e-01 1.79301e-13 1.59750e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 2.219199466858668e+00 2.219199466858777e+00 1.08802e-13 3.38796e-12 2 -1.840524329543711e+00 -1.840524329543936e+00 2.24709e-13 2.51599e-12 3 -9.169902450459572e-01 -9.169902450466001e-01 6.42930e-13 2.89269e-12 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -1.467943707253316e+00 -1.467943707253121e+00 1.94289e-13 1.54055e-12 2 2.250102063337378e+00 2.250102063337242e+00 1.35891e-13 9.50795e-13 3 1.240593567152990e+00 1.240593567152930e+00 6.01741e-14 1.50294e-10 * ----------------------------------------------------------------------------------------------------- 5 Hg 1 -3.234740633008253e-01 -3.234740633006381e-01 1.87239e-13 8.83460e-13 2 3.325295905889404e-01 3.325295905892356e-01 2.95208e-13 2.79332e-13 3 3.296029622337989e-01 3.296029622336586e-01 1.40332e-13 1.15019e-13 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -4.177752876920145e-02 -4.177752876914880e-02 5.26454e-14 2.34229e-13 2 3.107893467461839e-01 3.107893467462866e-01 1.02751e-13 1.87517e-12 3 7.906386082216321e-02 7.906386082218243e-02 1.92207e-14 2.22840e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 8.798619806702228e-01 8.798619806702510e-01 2.81997e-14 9.38249e-13 2 -1.057980202375590e+00 -1.057980202375745e+00 1.55875e-13 1.70153e-12 3 -1.555309242272574e-02 -1.555309242282691e-02 1.01162e-13 5.89320e-13 ----------------------------------------------------------------------------------------------------- 8 Hg 1 -1.502092093746381e+00 -1.502092093747043e+00 6.61471e-13 3.00870e-12 2 1.333169696060580e+00 1.333169696060700e+00 1.20126e-13 9.01723e-13 3 -2.653281436645675e-01 -2.653281436643060e-01 2.61569e-13 1.91325e-12 ----------------------------------------------------------------------------------------------------- 9 Hg 1 1.846506637528477e-01 1.846506637526799e-01 1.67755e-13 2.89796e-13 2 1.977832956778130e-01 1.977832956778266e-01 1.35725e-14 3.49415e-13 3 -1.601440341863412e-01 -1.601440341864838e-01 1.42553e-13 1.48087e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 1.162211309463598e-01 1.162211309463031e-01 5.66630e-14 1.56551e-12 2 -5.695916736311024e-01 -5.695916736311094e-01 6.99441e-15 4.44089e-14 3 4.903761093568726e-01 4.903761093566141e-01 2.58571e-13 8.26395e-13 ----------------------------------------------------------------------------------------------------- 11 Hg 1 1.852756752467827e+00 1.852756752467602e+00 2.25153e-13 3.11351e-12 2 -1.765730403077362e+00 -1.765730403077512e+00 1.49880e-13 2.60902e-12 3 -5.436595003785326e-01 -5.436595003782917e-01 2.40918e-13 6.49647e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 -2.316537550387418e+00 -2.316537550387455e+00 3.68594e-14 1.41887e-12 2 3.245755927113262e+00 3.245755927113715e+00 4.53415e-13 3.25429e-12 3 -3.990747546506671e+00 -3.990747546506667e+00 4.44089e-15 6.83276e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 -3.733678930018814e-02 -3.733678929981728e-02 3.70856e-13 7.30811e-13 2 8.428182503186606e-02 8.428182503152876e-02 3.37300e-13 2.01505e-13 3 7.316099647485753e-01 7.316099647486243e-01 4.89608e-14 1.74694e-12 ----------------------------------------------------------------------------------------------------- 14 Hg 1 3.218544311147172e-01 3.218544311149398e-01 2.22544e-13 3.54311e-12 2 -3.220169003967425e-01 -3.220169003967993e-01 5.67879e-14 1.17500e-12 3 -4.644599487516988e-01 -4.644599487514467e-01 2.52076e-13 5.08094e-13 ----------------------------------------------------------------------------------------------------- 15 Hg 1 -1.584802876001433e-01 -1.584802876001234e-01 1.99007e-14 2.71133e-12 2 -5.210217269961392e-01 -5.210217269960900e-01 4.92939e-14 1.06337e-12 3 -4.961947701533457e-01 -4.961947701534016e-01 5.59552e-14 3.12139e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 -1.021420740196580e+00 -1.021420740196994e+00 4.14113e-13 1.92313e-12 2 -3.323800095731365e-01 -3.323800095728155e-01 3.20965e-13 2.21728e-12 3 2.878366689671823e-01 2.878366689675222e-01 3.39950e-13 2.39853e-12 ----------------------------------------------------------------------------------------------------- 17 Hg 1 -1.945993208746013e+00 -1.945993208745717e+00 2.96208e-13 3.72657e-12 2 -1.284113324306158e+00 -1.284113324306169e+00 1.15463e-14 3.07532e-12 3 1.356608545932382e+00 1.356608545932484e+00 1.01252e-13 4.05898e-13 ----------------------------------------------------------------------------------------------------- 18 Hg 1 -5.266094435877818e-01 -5.266094435873848e-01 3.97016e-13 7.80709e-13 2 3.953789148754626e+00 3.953789148755883e+00 1.25677e-12 3.79607e-12 3 -1.527702782994185e+00 -1.527702782993943e+00 2.42473e-13 5.51603e-12 ----------------------------------------------------------------------------------------------------- 19 Hg 1 -3.034763500459364e+00 -3.034763500459047e+00 3.16636e-13 2.20934e-12 2 -2.344156952614194e+00 -2.344156952614092e+00 1.02141e-13 2.36833e-12 3 2.864033487619043e+00 2.864033487619406e+00 3.63265e-13 3.38618e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -5.301384944098775e-01 -5.301384944097409e-01 1.36557e-13 1.90259e-12 2 -8.863042666708230e-01 -8.863042666718499e-01 1.02696e-12 9.03611e-13 3 4.039686103015603e-01 4.039686103017628e-01 2.02505e-13 1.76764e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 2.873849021022188e+00 2.873849021022483e+00 2.95319e-13 5.05374e-13 2 -1.746041912322476e+00 -1.746041912321720e+00 7.55840e-13 3.56271e-12 3 -1.657530098830885e+00 -1.657530098830788e+00 9.72555e-14 3.07998e-12 ----------------------------------------------------------------------------------------------------- 22 Hg 1 3.466993140399865e-01 3.466993140398875e-01 9.89764e-14 6.40793e-12 2 -6.514339367362189e-01 -6.514339367369637e-01 7.44849e-13 2.52598e-12 3 -4.407848806548474e-02 -4.407848806448501e-02 9.99728e-13 7.81111e-13 ----------------------------------------------------------------------------------------------------- 23 Hg 1 -2.930701757480988e-01 -2.930701757481417e-01 4.28546e-14 2.35711e-12 2 4.997383255281149e-01 4.997383255277191e-01 3.95850e-13 1.21742e-12 3 -3.546114360929648e-01 -3.546114360927635e-01 2.01283e-13 1.05188e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 2.111483537328071e+00 2.111483537328037e+00 3.46390e-14 7.40741e-13 2 3.693597024472871e-01 3.693597024475295e-01 2.42417e-13 2.75113e-12 3 1.969171202065979e+00 1.969171202065812e+00 1.66755e-13 5.82867e-13 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -4.611558766881650e+00 -4.611558766881014e+00 6.35936e-13 3.44702e-12 2 -6.351842692313944e+00 -6.351842692316819e+00 2.87503e-12 9.75664e-12 * 3 -2.458303429288705e+00 -2.458303429286573e+00 2.13207e-12 2.78799e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 6.007159278257106e+00 6.007159278255748e+00 1.35802e-12 2.21156e-12 2 3.801923538214170e+00 3.801923538214206e+00 3.59712e-14 2.48157e-12 3 -1.896811193519644e+00 -1.896811193519357e+00 2.87548e-13 1.29519e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 3.091700977721104e+00 3.091700977722237e+00 1.13287e-12 1.39933e-12 2 -2.741593068626985e+00 -2.741593068626655e+00 3.30402e-13 1.91891e-12 3 3.097312304679068e+00 3.097312304679135e+00 6.70575e-14 2.25420e-12 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -3.390889864362953e+00 -3.390889864363554e+00 6.00409e-13 1.29230e-12 2 4.270604842614450e+00 4.270604842614604e+00 1.54543e-13 2.89102e-12 3 5.481415030623237e+00 5.481415030623554e+00 3.17080e-13 4.96936e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -9.319082271117389e-01 -9.319082271113369e-01 4.02012e-13 2.34290e-12 2 1.141149488554979e+00 1.141149488554983e+00 3.77476e-15 7.61835e-13 3 -2.664809949073833e+00 -2.664809949073946e+00 1.13243e-13 8.54872e-13 ----------------------------------------------------------------------------------------------------- 30 Hg 1 -5.197044070019539e-02 -5.197044069991807e-02 2.77327e-13 1.51133e-12 2 5.459078486456117e-01 5.459078486467350e-01 1.12332e-12 1.66855e-12 3 3.743947442577945e-01 3.743947442578951e-01 1.00642e-13 9.53904e-13 ----------------------------------------------------------------------------------------------------- 31 Hg 1 1.102451670479179e+00 1.102451670479098e+00 8.08242e-14 1.45217e-12 2 6.322074105689146e-01 6.322074105691576e-01 2.43028e-13 9.20930e-13 3 1.246804266887936e+00 1.246804266887491e+00 4.44755e-13 3.84381e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 5.279719383610926e-01 5.279719383612763e-01 1.83742e-13 2.37821e-12 2 -1.884443711997708e-01 -1.884443712000221e-01 2.51327e-13 7.46403e-13 3 3.469191648319661e-02 3.469191648344070e-02 2.44089e-13 1.52484e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.26806e-11 max{(|F_model|+|F_numer|)/2, 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 = S | a0 = 4.68600082397 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 1.303940481320086e+00 1.303940481319355e+00 7.30749e-13 5.39435e-12 2 -4.323154107267901e-02 -4.323154107173129e-02 9.47728e-13 4.73356e-12 3 -1.497571751182968e-01 -1.497571751168441e-01 1.45270e-12 6.36294e-12 ----------------------------------------------------------------------------------------------------- 2 S 1 7.781336820031455e-01 7.781336820039749e-01 8.29448e-13 9.36706e-12 2 -3.850134172519022e-01 -3.850134172507037e-01 1.19854e-12 2.63511e-12 3 1.914651623526838e+00 1.914651623527331e+00 4.93161e-13 2.92855e-12 ----------------------------------------------------------------------------------------------------- 3 S 1 7.891168520892293e-01 7.891168520860551e-01 3.17424e-12 4.49353e-11 2 2.090393295551267e+00 2.090393295549439e+00 1.82787e-12 2.23985e-11 3 3.364271821661872e-01 3.364271821615146e-01 4.67265e-12 2.86633e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 9.850908681866957e-01 9.850908681865231e-01 1.72529e-13 2.97198e-11 2 7.649171551878600e-01 7.649171551877714e-01 8.85958e-14 1.88036e-11 3 6.717700288569775e-01 6.717700288567127e-01 2.64788e-13 1.00208e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 -1.242237197857270e+00 -1.242237197856835e+00 4.35207e-13 8.61755e-13 2 2.422448877041122e+00 2.422448877041448e+00 3.25961e-13 1.34248e-12 3 2.206355812202250e+00 2.206355812203765e+00 1.51434e-12 8.92353e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 -4.571213031403779e-01 -4.571213031383418e-01 2.03604e-12 6.13443e-12 2 -6.197129528153521e-01 -6.197129528155797e-01 2.27596e-13 3.62121e-12 3 3.095238844988063e-02 3.095238845078786e-02 9.07233e-13 1.17828e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 1.588743082233724e+00 1.588743082231666e+00 2.05769e-12 1.23990e-12 2 1.832909872208853e+00 1.832909872212172e+00 3.31957e-12 1.94775e-11 3 -1.652054841206706e+00 -1.652054841206710e+00 3.77476e-15 5.06239e-12 ----------------------------------------------------------------------------------------------------- 8 S 1 -3.206135833906139e+00 -3.206135833903706e+00 2.43272e-12 2.33644e-11 2 -1.825567052144319e+00 -1.825567052145070e+00 7.50955e-13 2.11542e-11 3 8.652892261942556e-02 8.652892261942324e-02 2.31759e-15 2.90073e-11 ----------------------------------------------------------------------------------------------------- 9 S 1 2.754451520676515e+00 2.754451520671837e+00 4.67804e-12 1.64135e-11 2 6.809526080523102e-01 6.809526080523788e-01 6.86118e-14 2.52742e-12 3 2.451236724552181e+00 2.451236724554644e+00 2.46247e-12 1.56786e-11 ----------------------------------------------------------------------------------------------------- 10 S 1 -2.777659265238338e+00 -2.777659265237627e+00 7.10987e-13 2.02593e-12 2 -7.888774803023799e-01 -7.888774803009621e-01 1.41787e-12 7.46025e-12 3 1.049933184940479e+00 1.049933184937634e+00 2.84439e-12 5.83977e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 1.082887151971971e+00 1.082887151975459e+00 3.48788e-12 5.50313e-11 2 4.690399572033949e-01 4.690399572061231e-01 2.72821e-12 2.80470e-11 3 -2.315295072646982e+00 -2.315295072646407e+00 5.75540e-13 1.08211e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 1.359607250556621e+00 1.359607250557234e+00 6.12843e-13 5.88072e-11 2 -1.260990334176005e+00 -1.260990334175905e+00 1.00586e-13 3.06777e-12 3 -1.188779011909504e+00 -1.188779011909263e+00 2.40696e-13 1.25671e-11 ----------------------------------------------------------------------------------------------------- 13 S 1 9.907911104919977e-02 9.907911104965827e-02 4.58508e-13 1.23765e-11 2 -4.229563551863730e+00 -4.229563551861852e+00 1.87761e-12 2.39684e-11 3 -1.049713030329525e+00 -1.049713030335077e+00 5.55223e-12 1.55098e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 9.356211495704653e-01 9.356211495695602e-01 9.05054e-13 9.10916e-12 2 6.120311585666369e-01 6.120311585661311e-01 5.05818e-13 3.61833e-12 3 -1.117976661983659e+00 -1.117976661983436e+00 2.23155e-13 5.11635e-12 ----------------------------------------------------------------------------------------------------- 15 S 1 4.713046604288535e+00 4.713046604286176e+00 2.35900e-12 1.92983e-11 2 -1.277090435359804e-01 -1.277090435339018e-01 2.07853e-12 5.73724e-12 3 -4.538078654228383e+00 -4.538078654226372e+00 2.01084e-12 1.57154e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 -1.756991354462867e+00 -1.756991354461729e+00 1.13776e-12 1.94067e-12 2 2.046781680192616e+00 2.046781680193597e+00 9.80993e-13 3.19651e-11 3 3.199792440753980e+00 3.199792440755781e+00 1.80123e-12 1.18678e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 1.093541180815509e+00 1.093541180819242e+00 3.73235e-12 6.30362e-12 2 3.682718045044666e-01 3.682718045042768e-01 1.89793e-13 7.08117e-12 3 -2.199505370591166e+00 -2.199505370587502e+00 3.66462e-12 1.14406e-11 ----------------------------------------------------------------------------------------------------- 18 S 1 4.485566367749875e+00 4.485566367752866e+00 2.99050e-12 2.96456e-11 2 -9.168458827837968e-01 -9.168458827751796e-01 8.61711e-12 2.43052e-11 3 -5.498709832627612e+00 -5.498709832626147e+00 1.46461e-12 5.13136e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 1.535909943530751e+00 1.535909943531288e+00 5.36682e-13 1.18057e-11 2 -2.710477794562804e+00 -2.710477794563857e+00 1.05294e-12 3.82316e-12 3 1.232771125847436e+00 1.232771125849453e+00 2.01683e-12 8.22431e-12 ----------------------------------------------------------------------------------------------------- 20 S 1 -3.805570523802294e+00 -3.805570523796012e+00 6.28164e-12 1.77289e-11 2 7.284234954292762e-01 7.284234954323220e-01 3.04579e-12 1.65796e-11 3 2.926570005906365e+00 2.926570005905176e+00 1.18838e-12 1.21605e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -1.768519120332816e+00 -1.768519120328772e+00 4.04454e-12 3.63922e-11 2 1.430908645725760e+00 1.430908645722355e+00 3.40417e-12 4.04836e-11 3 1.936951129151846e+00 1.936951129153408e+00 1.56231e-12 2.93143e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 5.397712660196103e-01 5.397712660196093e-01 9.99201e-16 1.69710e-11 2 -5.590338862014100e+00 -5.590338862031464e+00 1.73639e-11 2.70077e-11 3 1.550180153923942e+00 1.550180153924773e+00 8.31557e-13 2.02418e-11 ----------------------------------------------------------------------------------------------------- 23 S 1 -1.781480845073429e+00 -1.781480845075354e+00 1.92535e-12 1.75644e-11 2 1.697899663530298e+00 1.697899663529009e+00 1.28897e-12 1.95139e-11 3 -1.722263245804798e+00 -1.722263245807992e+00 3.19345e-12 2.12391e-10 * ----------------------------------------------------------------------------------------------------- 24 S 1 2.489937553096924e+00 2.489937553095576e+00 1.34781e-12 2.23936e-11 2 3.795857657040372e-01 3.795857657109742e-01 6.93701e-12 3.97564e-11 3 -1.021372492299729e+00 -1.021372492300938e+00 1.20948e-12 6.40406e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -2.566075078869209e+00 -2.566075078865607e+00 3.60245e-12 1.74212e-11 2 2.739387275560576e+00 2.739387275553429e+00 7.14762e-12 4.62452e-11 3 5.887925921845448e-01 5.887925921820979e-01 2.44693e-12 8.54827e-12 ----------------------------------------------------------------------------------------------------- 26 S 1 1.700078782696133e-01 1.700078782670545e-01 2.55876e-12 7.20146e-12 2 -1.781075848919486e+00 -1.781075848919526e+00 3.99680e-14 2.49732e-10 * 3 8.827353812683369e-01 8.827353812665317e-01 1.80522e-12 2.66478e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 8.292668093676195e-01 8.292668093594037e-01 8.21587e-12 4.03806e-11 2 2.641943262083121e+00 2.641943262080716e+00 2.40519e-12 5.62594e-11 3 -1.732399337888871e-01 -1.732399337885374e-01 3.49720e-13 1.01857e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 1.639516637710241e+00 1.639516637714678e+00 4.43756e-12 2.04807e-11 2 -1.321638374261077e+00 -1.321638374259662e+00 1.41509e-12 4.78819e-11 3 -1.437112913634219e+00 -1.437112913633800e+00 4.18998e-13 2.92497e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 -8.789287931771398e+00 -8.789287931770142e+00 1.25588e-12 4.26876e-11 2 4.060134285283855e-01 4.060134285318022e-01 3.41671e-12 6.72449e-11 3 1.891165489331947e+00 1.891165489330570e+00 1.37690e-12 4.51967e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.040201247518790e-01 -2.040201247544624e-01 2.58346e-12 1.13617e-11 2 9.971270538443044e-01 9.971270538457557e-01 1.45128e-12 2.17966e-11 3 7.073905336236850e-01 7.073905336205260e-01 3.15903e-12 1.54472e-11 ----------------------------------------------------------------------------------------------------- 31 S 1 1.488560996973492e+00 1.488560996977319e+00 3.82783e-12 1.28504e-11 2 -1.280845819043938e+00 -1.280845819046941e+00 3.00271e-12 1.43106e-11 3 1.487880706527573e+00 1.487880706524170e+00 3.40328e-12 2.45697e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 -2.306697808273805e+00 -2.306697808278741e+00 4.93605e-12 1.57225e-11 2 5.728529558332636e-01 5.728529558304825e-01 2.78111e-12 2.34793e-11 3 -1.088227189664411e+00 -1.088227189662175e+00 2.23555e-12 1.11333e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.93106e-11 max{(|F_model|+|F_numer|)/2, 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 = Se | a0 = 4.78399848938 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 1.697969132365702e+00 1.697969132366593e+00 8.90843e-13 1.08216e-11 2 1.244729908910353e+00 1.244729908909400e+00 9.52571e-13 6.01474e-12 3 1.796656698204933e+00 1.796656698204367e+00 5.66436e-13 7.14806e-12 ----------------------------------------------------------------------------------------------------- 2 Se 1 -2.341252365431134e+00 -2.341252365431348e+00 2.14051e-13 5.53557e-12 2 -1.962555880918158e+00 -1.962555880918570e+00 4.11893e-13 3.39329e-12 3 4.042908894768832e-01 4.042908894759420e-01 9.41192e-13 2.79982e-12 ----------------------------------------------------------------------------------------------------- 3 Se 1 4.900962763708587e-01 4.900962763693125e-01 1.54621e-12 1.74338e-11 2 1.278117138666031e+00 1.278117138666475e+00 4.43201e-13 1.03417e-11 3 -2.082560862831802e+00 -2.082560862830941e+00 8.61089e-13 7.46470e-12 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.468125841966231e+00 1.468125841965025e+00 1.20637e-12 8.67817e-12 2 4.289965796942421e-01 4.289965796941356e-01 1.06526e-13 1.93666e-11 3 -6.426891314399600e-01 -6.426891314421204e-01 2.16038e-12 1.85375e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 -1.875315779746524e+00 -1.875315779749268e+00 2.74336e-12 3.38558e-11 2 7.479422123585520e-01 7.479422123570726e-01 1.47937e-12 8.63809e-12 3 -1.809469246954361e+00 -1.809469246954543e+00 1.81632e-13 5.59819e-12 ----------------------------------------------------------------------------------------------------- 6 Se 1 1.457965064902680e+00 1.457965064903528e+00 8.47766e-13 2.39342e-12 2 -1.193886100551364e+00 -1.193886100552191e+00 8.27338e-13 1.33935e-11 3 -7.619068250551333e-01 -7.619068250553714e-01 2.38143e-13 2.22500e-12 ----------------------------------------------------------------------------------------------------- 7 Se 1 2.433092163703953e+00 2.433092163704129e+00 1.76303e-13 8.16414e-12 2 -3.392543244782301e-01 -3.392543244800542e-01 1.82404e-12 8.18073e-12 3 2.922203884570778e-01 2.922203884575292e-01 4.51472e-13 6.92191e-12 ----------------------------------------------------------------------------------------------------- 8 Se 1 -2.641877480726535e-01 -2.641877480723925e-01 2.61013e-13 2.13555e-11 2 -4.087173817527736e+00 -4.087173817534872e+00 7.13563e-12 1.27871e-11 3 3.023660154240765e+00 3.023660154240041e+00 7.23421e-13 2.78488e-12 ----------------------------------------------------------------------------------------------------- 9 Se 1 5.082389432649054e-01 5.082389432660497e-01 1.14431e-12 9.13791e-12 2 -5.108628080241640e-01 -5.108628080235404e-01 6.23501e-13 2.85238e-12 3 1.162634622129313e+00 1.162634622129565e+00 2.52465e-13 7.31437e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 -2.938385741687428e+00 -2.938385741687751e+00 3.23741e-13 6.09734e-12 2 2.427152797454485e+00 2.427152797454879e+00 3.93463e-13 5.24381e-12 3 -2.782999058672018e+00 -2.782999058673157e+00 1.13909e-12 8.44613e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -5.220204316600177e+00 -5.220204316597558e+00 2.61924e-12 3.83249e-11 2 -1.570417246390438e+00 -1.570417246393127e+00 2.68963e-12 1.78206e-11 3 4.108653147508918e+00 4.108653147509095e+00 1.76748e-13 7.88081e-12 ----------------------------------------------------------------------------------------------------- 12 Se 1 9.417879223059490e-01 9.417879223014383e-01 4.51073e-12 7.92988e-12 2 -1.400508552941843e+00 -1.400508552942375e+00 5.31575e-13 9.09852e-10 * 3 -6.853079380640158e-01 -6.853079380661055e-01 2.08966e-12 3.05800e-12 ----------------------------------------------------------------------------------------------------- 13 Se 1 1.777061094063366e+00 1.777061094063163e+00 2.02727e-13 1.55000e-11 2 2.493340503750884e+00 2.493340503751478e+00 5.94635e-13 2.42428e-12 3 -6.391046091075602e+00 -6.391046091074476e+00 1.12621e-12 2.51799e-12 ----------------------------------------------------------------------------------------------------- 14 Se 1 -9.052171704839069e-01 -9.052171704856531e-01 1.74616e-12 1.32494e-12 2 -1.031132052295138e+00 -1.031132052295090e+00 4.81837e-14 9.92095e-13 3 1.271544519236181e+00 1.271544519236391e+00 2.09610e-13 1.59701e-11 ----------------------------------------------------------------------------------------------------- 15 Se 1 1.359008710034831e+00 1.359008710037225e+00 2.39408e-12 9.67493e-12 2 1.638719719045492e+00 1.638719719045474e+00 1.82077e-14 2.20532e-11 3 1.275206934042853e+00 1.275206934042839e+00 1.39888e-14 9.46931e-12 ----------------------------------------------------------------------------------------------------- 16 Se 1 3.511950373153706e+00 3.511950373153391e+00 3.15747e-13 5.69989e-12 2 2.048312257462199e+00 2.048312257461227e+00 9.72555e-13 1.86562e-12 3 3.527490941427716e+00 3.527490941428072e+00 3.56160e-13 2.30659e-10 * ----------------------------------------------------------------------------------------------------- 17 Se 1 -3.334072438052222e-01 -3.334072438051780e-01 4.42424e-14 1.44160e-10 * 2 4.078566568341478e-01 4.078566568334237e-01 7.24087e-13 2.05748e-11 3 9.932607687900517e-01 9.932607687898528e-01 1.98841e-13 2.65254e-12 ----------------------------------------------------------------------------------------------------- 18 Se 1 -4.847241505217208e+00 -4.847241505207781e+00 9.42713e-12 8.10108e-12 2 3.979102121875995e-01 3.979102121890933e-01 1.49381e-12 2.41096e-12 3 -3.444307467093765e+00 -3.444307467094107e+00 3.42393e-13 1.72844e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.253392689793760e+00 -1.253392689793429e+00 3.30402e-13 2.87104e-12 2 -1.286109157564026e+00 -1.286109157565009e+00 9.82769e-13 1.37763e-11 3 1.166604836353488e+00 1.166604836354270e+00 7.82263e-13 8.43636e-12 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.410592853151639e-01 2.410592853124820e-01 2.68183e-12 3.44943e-10 * 2 1.247589051085962e+00 1.247589051088023e+00 2.06080e-12 1.26315e-11 3 -4.254176706302547e-01 -4.254176706347446e-01 4.48996e-12 5.77022e-12 ----------------------------------------------------------------------------------------------------- 21 Se 1 -1.802288804490619e+00 -1.802288804495727e+00 5.10836e-12 2.91338e-11 2 -4.917620470715841e+00 -4.917620470714402e+00 1.43885e-12 1.49001e-11 3 -1.616422860844427e+00 -1.616422860841752e+00 2.67497e-12 8.19944e-12 ----------------------------------------------------------------------------------------------------- 22 Se 1 5.184320047545176e+00 5.184320047547057e+00 1.88116e-12 6.05915e-12 2 1.003351009013730e+00 1.003351009013712e+00 1.79856e-14 3.91005e-11 3 -3.530315731490178e+00 -3.530315731489981e+00 1.97176e-13 1.75979e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 1.504547988511952e+00 1.504547988511478e+00 4.73621e-13 9.09051e-12 2 -1.352872629829853e+00 -1.352872629829294e+00 5.59108e-13 1.33804e-12 3 1.990119953983701e+00 1.990119953982754e+00 9.47464e-13 6.58613e-11 * ----------------------------------------------------------------------------------------------------- 24 Se 1 -8.083807784201705e-01 -8.083807784204342e-01 2.63678e-13 3.06088e-12 2 -1.746016764801387e-01 -1.746016764807274e-01 5.88779e-13 1.06590e-11 3 6.669737350062523e+00 6.669737350061619e+00 9.04166e-13 7.00684e-12 ----------------------------------------------------------------------------------------------------- 25 Se 1 8.446519372344529e-01 8.446519372283375e-01 6.11533e-12 1.10829e-11 2 -1.412310621532934e+00 -1.412310621538273e+00 5.33862e-12 4.56584e-11 3 -1.184447988546094e+00 -1.184447988546310e+00 2.15827e-13 5.49751e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -4.002086096159625e+00 -4.002086096160423e+00 7.98472e-13 7.42171e-11 * 2 1.731648648793388e+00 1.731648648790990e+00 2.39786e-12 3.71021e-11 3 -4.647732768190490e+00 -4.647732768189567e+00 9.23706e-13 5.10809e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 -2.339512948967633e+00 -2.339512948967275e+00 3.58380e-13 1.76308e-11 2 -1.633041465043296e+00 -1.633041465043682e+00 3.85469e-13 3.00981e-12 3 2.642258400309445e+00 2.642258400304216e+00 5.22915e-12 4.09015e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 4.997550688055759e-01 4.997550688093541e-01 3.77820e-12 2.11650e-11 2 2.407407873143272e-01 2.407407873136237e-01 7.03493e-13 8.80951e-12 3 -2.842631264492179e-01 -2.842631264484848e-01 7.33080e-13 1.69749e-11 ----------------------------------------------------------------------------------------------------- 29 Se 1 1.060210197253970e+00 1.060210197258685e+00 4.71534e-12 1.84437e-11 2 3.798411994590960e+00 3.798411994588302e+00 2.65743e-12 3.57989e-11 3 -3.556112416668147e+00 -3.556112416663929e+00 4.21796e-12 1.00129e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -1.656326945972011e+00 -1.656326945968340e+00 3.67084e-12 1.02094e-11 2 -1.117821720765895e+00 -1.117821720757459e+00 8.43592e-12 1.62859e-11 3 2.928338602086821e-01 2.928338602079308e-01 7.51232e-13 1.42076e-11 ----------------------------------------------------------------------------------------------------- 31 Se 1 6.473779793627631e-01 6.473779793638532e-01 1.09013e-12 1.95204e-11 2 2.735219549826898e+00 2.735219549824861e+00 2.03659e-12 3.91509e-11 3 8.960088203504629e-01 8.960088203505389e-01 7.59393e-14 1.36918e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 4.959982108686833e+00 4.959982108682006e+00 4.82725e-12 2.40234e-11 2 1.201294980698049e-01 1.201294980650902e-01 4.71473e-12 1.53729e-11 3 2.331816899222477e+00 2.331816899214057e+00 8.42038e-12 1.38400e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.92471e-11 max{(|F_model|+|F_numer|)/2, 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 = Te | a0 = 5.14200019836 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 1.119975971242409e+00 1.119975971242951e+00 5.42455e-13 2.48379e-12 2 1.327603303135672e+00 1.327603303134956e+00 7.15650e-13 4.94271e-12 3 1.338337586163417e+00 1.338337586163849e+00 4.31433e-13 3.75233e-12 ----------------------------------------------------------------------------------------------------- 2 Te 1 -2.616532780192427e-02 -2.616532780097479e-02 9.49477e-13 8.88657e-12 2 -8.599027306371758e-01 -8.599027306372369e-01 6.10623e-14 5.66946e-12 3 9.963486280227282e-01 9.963486280235957e-01 8.67528e-13 8.25284e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 -7.926204646065722e-01 -7.926204646066128e-01 4.06342e-14 9.78329e-13 2 5.328633242623745e-01 5.328633242627560e-01 3.81473e-13 1.17588e-11 3 -2.023340391287176e+00 -2.023340391285718e+00 1.45794e-12 9.98490e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 1.385192504864610e+00 1.385192504862386e+00 2.22400e-12 9.49485e-12 2 -2.310797718378868e-01 -2.310797718383373e-01 4.50473e-13 9.82797e-13 3 -4.028743531255878e-01 -4.028743531235177e-01 2.07012e-12 2.21480e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 -6.010311358494548e-02 -6.010311358464147e-02 3.04007e-13 1.62190e-13 2 1.522534488672239e+00 1.522534488672211e+00 2.79776e-14 1.61688e-11 3 1.590431313303176e+00 1.590431313302212e+00 9.64118e-13 1.56364e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -7.542289742405736e-01 -7.542289742412478e-01 6.74238e-13 2.57616e-12 2 5.001960318567173e-01 5.001960318568267e-01 1.09357e-13 4.26204e-12 3 -2.320834714272377e-01 -2.320834714269241e-01 3.13638e-13 3.64803e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.042887192414324e+00 -1.042887192416365e+00 2.04170e-12 1.10136e-11 2 -1.293182924303030e-01 -1.293182924316552e-01 1.35220e-12 5.94488e-12 3 4.550891817704431e-01 4.550891817705406e-01 9.75886e-14 7.63040e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.096078986684969e+00 1.096078986685380e+00 4.10338e-13 7.37677e-12 2 -3.219284638450729e+00 -3.219284638451387e+00 6.58140e-13 1.21281e-11 3 -2.885522636264750e+00 -2.885522636263834e+00 9.15712e-13 1.11622e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.229975495407207e-01 9.229975495403041e-01 4.16556e-13 1.02688e-11 2 3.079169835045324e-01 3.079169835047943e-01 2.61902e-13 1.01359e-11 3 1.548398564942736e+00 1.548398564939875e+00 2.86127e-12 2.14628e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 -5.284679857404247e-02 -5.284679857377737e-02 2.65094e-13 4.60548e-12 2 -1.779721076554249e+00 -1.779721076554605e+00 3.55271e-13 2.30238e-12 3 1.787270320575336e+00 1.787270320574511e+00 8.24896e-13 1.50924e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -4.053743192991702e+00 -4.053743192988802e+00 2.89990e-12 4.38396e-11 2 1.503473682010775e+00 1.503473682008787e+00 1.98841e-12 1.36959e-11 3 -3.491983460826527e+00 -3.491983460826731e+00 2.04281e-13 5.78959e-12 ----------------------------------------------------------------------------------------------------- 12 Te 1 1.713017310031919e+00 1.713017310031633e+00 2.85549e-13 2.50815e-11 2 -8.717538230284405e-01 -8.717538230272749e-01 1.16562e-12 6.56464e-12 3 -2.630269060346883e-01 -2.630269060339041e-01 7.84206e-13 2.81708e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 -8.746948059530921e-01 -8.746948059547890e-01 1.69686e-12 2.38001e-11 2 3.246310471145689e-01 3.246310471153269e-01 7.58060e-13 7.90024e-12 3 4.829743221266048e-01 4.829743221224458e-01 4.15906e-12 5.89549e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -6.944692488291830e-01 -6.944692488301712e-01 9.88210e-13 1.94533e-12 2 -7.584746894028972e-01 -7.584746894036909e-01 7.93698e-13 1.47515e-12 3 8.489462838233706e-01 8.489462838236788e-01 3.08198e-13 8.79363e-12 ----------------------------------------------------------------------------------------------------- 15 Te 1 -3.813394216253463e-02 -3.813394216480906e-02 2.27443e-12 1.03246e-11 2 1.047485970997253e+00 1.047485970995737e+00 1.51523e-12 9.32521e-12 3 2.284078451140743e-01 2.284078451164971e-01 2.42284e-12 8.70987e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.516027171036632e+00 1.516027171037590e+00 9.58345e-13 1.12499e-11 2 -1.748490437115897e-01 -1.748490437118150e-01 2.25292e-13 3.01044e-11 3 -1.076572833875159e+00 -1.076572833876825e+00 1.66533e-12 2.10534e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 5.301329091925260e-01 5.301329091940243e-01 1.49836e-12 3.05651e-11 2 1.102719041983398e+00 1.102719041981612e+00 1.78568e-12 2.00520e-11 3 -1.796380355230958e-01 -1.796380355233318e-01 2.36006e-13 1.29155e-11 ----------------------------------------------------------------------------------------------------- 18 Te 1 -2.996296941916127e+00 -2.996296941919425e+00 3.29781e-12 2.76743e-11 2 1.932659641140606e-01 1.932659641112442e-01 2.81639e-12 1.93402e-11 3 1.807579705438789e+00 1.807579705438615e+00 1.73417e-13 4.32070e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -1.915214010343784e-01 -1.915214010302433e-01 4.13514e-12 1.83465e-11 2 6.907079530647655e-01 6.907079530670285e-01 2.26297e-12 7.68352e-12 3 -1.035888209246012e-01 -1.035888209224454e-01 2.15583e-12 1.00103e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.397432366738199e+00 1.397432366736281e+00 1.91780e-12 5.63194e-12 2 -1.376295481753357e-01 -1.376295481736748e-01 1.66084e-12 8.07573e-12 3 -1.530051271325936e+00 -1.530051271326728e+00 7.92477e-13 1.13896e-10 * ----------------------------------------------------------------------------------------------------- 21 Te 1 4.645777734816529e-01 4.645777734805710e-01 1.08191e-12 3.60689e-12 2 -1.292898107432851e+00 -1.292898107432034e+00 8.17124e-13 4.35774e-11 3 -2.428513421912775e-01 -2.428513421927096e-01 1.43216e-12 4.22404e-12 ----------------------------------------------------------------------------------------------------- 22 Te 1 1.718266810996525e+00 1.718266810996372e+00 1.52545e-13 2.50444e-12 2 4.195180861130665e-01 4.195180861082714e-01 4.79511e-12 9.95087e-12 3 -3.313495145158968e-01 -3.313495145150173e-01 8.79519e-13 1.71757e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -2.222899199801003e-01 -2.222899199794331e-01 6.67272e-13 3.92356e-12 2 8.109232999483046e-03 8.109232999448235e-03 3.48107e-14 5.18348e-12 3 1.889076283976302e-01 1.889076283976679e-01 3.77476e-14 2.98897e-12 ----------------------------------------------------------------------------------------------------- 24 Te 1 -4.090566861498759e-01 -4.090566861486468e-01 1.22907e-12 2.13839e-11 2 3.729137901718588e-01 3.729137901772968e-01 5.43798e-12 9.23334e-12 3 1.037522313731770e+00 1.037522313732445e+00 6.74794e-13 4.43912e-12 ----------------------------------------------------------------------------------------------------- 25 Te 1 -3.958177900988600e-01 -3.958177901030670e-01 4.20702e-12 2.97061e-11 2 -2.273141972887023e+00 -2.273141972886567e+00 4.56524e-13 1.56770e-10 * 3 -2.094799678765356e+00 -2.094799678763593e+00 1.76259e-12 1.13918e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 -6.159681596738764e-01 -6.159681596722677e-01 1.60871e-12 1.00300e-11 2 8.476908766256368e-01 8.476908766216973e-01 3.93952e-12 1.90283e-11 3 -4.031102177319003e-01 -4.031102177337463e-01 1.84602e-12 3.34220e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 3.567354105605229e+00 3.567354105601936e+00 3.29292e-12 3.87468e-11 2 -2.360013317654607e+00 -2.360013317652897e+00 1.70974e-12 1.60894e-11 3 2.748427307495682e-01 2.748427307503120e-01 7.43794e-13 5.77622e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 -1.875773011736401e+00 -1.875773011736605e+00 2.04725e-13 1.69995e-10 * 2 2.655277523549912e+00 2.655277523551089e+00 1.17728e-12 2.45048e-12 3 8.962635633549003e-01 8.962635633565382e-01 1.63791e-12 7.38876e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 2.235373907912304e+00 2.235373907909011e+00 3.29292e-12 1.14229e-11 2 3.028054295182455e+00 3.028054295189365e+00 6.91003e-12 3.82419e-11 3 3.824508322744521e+00 3.824508322745291e+00 7.69607e-13 1.78710e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.772901445815181e+00 -1.772901445815550e+00 3.69038e-13 1.20526e-11 2 -1.438382873653423e+00 -1.438382873655348e+00 1.92535e-12 1.59712e-11 3 4.036632674688716e-02 4.036632675260738e-02 5.72022e-12 1.53443e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.081974306756344e+00 -1.081974306758512e+00 2.16804e-12 2.39604e-11 2 6.724980891786974e-01 6.724980891755105e-01 3.18690e-12 1.32192e-11 3 -9.862034263779286e-01 -9.862034263799339e-01 2.00528e-12 2.23229e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.850653569923455e-01 2.850653569919098e-01 4.35707e-13 1.20192e-11 2 -1.531009798680953e+00 -1.531009798684794e+00 3.84115e-12 5.51279e-11 3 -1.099198276808831e+00 -1.099198276807072e+00 1.75970e-12 2.40059e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.41708e-10 max{(|F_model|+|F_numer|)/2, 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 = Zn | a0 = 4.00899982452 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 6.047010812955913e-01 6.047010812959729e-01 3.81584e-13 2.93376e-12 2 -5.912268374046427e-01 -5.912268374051733e-01 5.30687e-13 7.49145e-12 3 -8.199303232902585e-01 -8.199303232895380e-01 7.20535e-13 4.93816e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -7.398718014019832e-01 -7.398718014022446e-01 2.61458e-13 6.44751e-12 2 -1.161809770834106e+00 -1.161809770834685e+00 5.78204e-13 2.23066e-12 3 1.269349497420079e+00 1.269349497420175e+00 9.65894e-14 1.53721e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 1.274443152534329e+00 1.274443152533791e+00 5.37348e-13 6.24123e-12 2 9.164826343062701e-01 9.164826343055893e-01 6.80789e-13 1.52822e-12 3 -3.324504328923100e-01 -3.324504328925034e-01 1.93401e-13 8.21482e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 7.214136700192443e-01 7.214136700217464e-01 2.50211e-12 1.60212e-11 2 1.699861361753034e+00 1.699861361753969e+00 9.34808e-13 4.56013e-12 3 7.950114460080248e-01 7.950114460099367e-01 1.91192e-12 1.41600e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -4.076811986952878e-01 -4.076811986926052e-01 2.68263e-12 3.02475e-12 2 1.100986205167259e+00 1.100986205166564e+00 6.94778e-13 7.19225e-12 3 1.272644938883087e+00 1.272644938882596e+00 4.91607e-13 4.09117e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -8.208654217140697e-01 -8.208654217151566e-01 1.08691e-12 5.08182e-12 2 1.320522639479394e-01 1.320522639475314e-01 4.08007e-13 8.47156e-13 3 8.202819097131502e-01 8.202819097160158e-01 2.86560e-12 1.12765e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -1.366431078219549e+00 -1.366431078219673e+00 1.23679e-13 6.98996e-10 * 2 9.468580238864975e-01 9.468580238887135e-01 2.21601e-12 1.30485e-12 3 7.440634190715321e-02 7.440634190754607e-02 3.92852e-13 5.83032e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -2.889220199607513e-01 -2.889220199599440e-01 8.07299e-13 3.19500e-12 2 -7.232591994580040e-01 -7.232591994542511e-01 3.75289e-12 3.80762e-12 3 -1.334924654143092e+00 -1.334924654142525e+00 5.66658e-13 7.45826e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -1.054306061970729e+00 -1.054306061970517e+00 2.12497e-13 2.61320e-11 2 -2.210189084461984e+00 -2.210189084462568e+00 5.83533e-13 8.48654e-13 3 -1.732786885025748e+00 -1.732786885026432e+00 6.84119e-13 2.09321e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -4.002265271802403e-01 -4.002265271790488e-01 1.19144e-12 4.47792e-12 2 4.020706837274969e+00 4.020706837275191e+00 2.22045e-13 6.54765e-12 3 -4.653672988083431e+00 -4.653672988087295e+00 3.86358e-12 2.00071e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 1.274423818645047e+00 1.274423818644574e+00 4.73177e-13 1.16972e-10 * 2 -7.907401515365899e+00 -7.907401515365737e+00 1.62537e-13 1.66613e-11 3 2.958783649696710e+00 2.958783649694221e+00 2.48868e-12 2.18270e-12 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -4.436030624183302e+00 -4.436030624183071e+00 2.30926e-13 7.00862e-12 2 3.308156485785329e+00 3.308156485786453e+00 1.12399e-12 7.11564e-12 3 1.629960988942232e+00 1.629960988941499e+00 7.33635e-13 2.40363e-12 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -6.829598923022429e-02 -6.829598923083106e-02 6.06779e-13 1.91776e-12 2 -4.229773807554242e+00 -4.229773807554497e+00 2.54907e-13 4.59188e-13 3 -3.306189242372421e+00 -3.306189242372154e+00 2.67342e-13 8.74145e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 2.615246347761625e+00 2.615246347763097e+00 1.47216e-12 1.92824e-12 2 4.622762892762947e+00 4.622762892762883e+00 6.39488e-14 3.09264e-12 3 -5.969686538693096e+00 -5.969686538692287e+00 8.09131e-13 4.01279e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 3.964541899406974e+00 3.964541899406962e+00 1.15463e-14 4.61098e-12 2 -6.286094845173170e+00 -6.286094845173753e+00 5.83533e-13 1.00364e-11 3 4.970683329186731e+00 4.970683329186065e+00 6.66134e-13 1.36735e-11 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -1.883427020556130e+00 -1.883427020555029e+00 1.10156e-12 1.68110e-12 2 4.298567201300360e+00 4.298567201300309e+00 5.06262e-14 6.44818e-12 3 4.946963563827021e+00 4.946963563826415e+00 6.05738e-13 2.19131e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 6.646159436128317e-01 6.646159436131669e-01 3.35176e-13 1.57743e-11 2 1.069159388745240e+00 1.069159388745323e+00 8.30447e-14 4.17577e-12 3 5.269699950689655e-01 5.269699950690804e-01 1.14908e-13 3.34003e-11 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.329347558934000e+00 -2.329347558931199e+00 2.80131e-12 5.72875e-12 2 9.568230203188772e-03 9.568230204144651e-03 9.55879e-13 1.23859e-11 3 -2.874525096050733e+00 -2.874525096051129e+00 3.96572e-13 1.64473e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -9.681770766363723e-01 -9.681770766369052e-01 5.32907e-13 8.57059e-12 2 -1.310444052297427e+00 -1.310444052297057e+00 3.70370e-13 5.74341e-12 3 6.232815331189094e-01 6.232815331192236e-01 3.14193e-13 3.27116e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 7.719249587946653e-01 7.719249587951189e-01 4.53637e-13 7.32991e-12 2 -4.538412182083349e-01 -4.538412182083155e-01 1.93734e-14 8.00637e-12 3 -5.902399419731033e-01 -5.902399419744120e-01 1.30873e-12 6.90792e-12 ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.943806587096546e-01 7.943806587108360e-01 1.18139e-12 2.04170e-11 2 3.101203988346328e-01 3.101203988349279e-01 2.95097e-13 1.52621e-11 3 -4.950002372254422e-01 -4.950002372248898e-01 5.52391e-13 2.43461e-12 ----------------------------------------------------------------------------------------------------- 22 Zn 1 2.601724126655359e-01 2.601724126651827e-01 3.53162e-13 3.25151e-12 2 -1.191680151664039e+00 -1.191680151664200e+00 1.61204e-13 4.86255e-12 3 -3.474567721082764e-01 -3.474567721078287e-01 4.47642e-13 9.39931e-12 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -4.424642953201697e-01 -4.424642953210318e-01 8.62088e-13 4.36650e-11 2 2.494494652387942e-01 2.494494652345379e-01 4.25632e-12 1.92495e-11 3 -5.902241811054399e-01 -5.902241811043449e-01 1.09501e-12 8.33644e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 1.792030596484512e+00 1.792030596484039e+00 4.73621e-13 6.43108e-12 2 -8.039221060296724e-01 -8.039221060255047e-01 4.16767e-12 1.56233e-11 3 2.023877054203277e+00 2.023877054208994e+00 5.71765e-12 6.39577e-12 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -5.603027769284642e-01 -5.603027769266824e-01 1.78180e-12 1.44686e-11 2 -9.540753275288663e-01 -9.540753275285442e-01 3.22076e-13 2.69218e-12 3 -1.279680783585146e+00 -1.279680783585450e+00 3.03757e-13 1.33176e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.333762220970458e+00 1.333762220970425e+00 3.30846e-14 6.47127e-12 2 1.821213296025599e+00 1.821213296023841e+00 1.75859e-12 1.25765e-10 * 3 1.714586149781409e+00 1.714586149773081e+00 8.32800e-12 3.01643e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -3.883641266485905e-01 -3.883641266448686e-01 3.72186e-12 1.68898e-12 2 -7.016192845224219e-01 -7.016192845209367e-01 1.48526e-12 5.50193e-12 3 1.888573485812982e+00 1.888573485808902e+00 4.07940e-12 8.77187e-12 ----------------------------------------------------------------------------------------------------- 28 Zn 1 -1.061114788015957e+00 -1.061114788016034e+00 7.74936e-14 1.95526e-11 2 1.283855045329800e+00 1.283855045328512e+00 1.28830e-12 6.57696e-13 3 6.269712435355320e-01 6.269712435353814e-01 1.50657e-13 6.64713e-12 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -2.777745255978701e-01 -2.777745255965336e-01 1.33649e-12 1.85361e-11 2 1.481504873669787e+00 1.481504873670587e+00 7.99805e-13 1.85985e-12 3 -2.888488772341106e+00 -2.888488772339932e+00 1.17462e-12 1.23843e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 1.236597845119520e-01 1.236597845121468e-01 1.94705e-13 9.17537e-12 2 1.480403592109088e+00 1.480403592106509e+00 2.57883e-12 9.14668e-12 3 -7.887671403796874e-01 -7.887671403807412e-01 1.05382e-12 2.82173e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 7.194081163549660e-01 7.194081163572766e-01 2.31060e-12 5.13289e-12 2 -7.950843193869526e-01 -7.950843193871876e-01 2.35034e-13 8.95051e-12 3 2.023669362844826e+00 2.023669362843081e+00 1.74483e-12 2.31726e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 5.788782294263004e-01 5.788782294266998e-01 3.99347e-13 2.41929e-12 2 5.687133235490262e-01 5.687133235507639e-01 1.73772e-12 7.78744e-12 3 -1.619905006807996e-01 -1.619905006801295e-01 6.70020e-13 1.80033e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.99014e-11 max{(|F_model|+|F_numer|)/2, 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 = Cd Hg S Se Te Zn | a0 = 4.42276993315 | (Configuration in file "config-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 5.605680871865806e-01 5.605680871843228e-01 2.25775e-12 1.08060e-10 * 2 -1.764320532856145e-01 -1.764320532859329e-01 3.18384e-13 5.27745e-12 3 7.926017424291206e-01 7.926017424286430e-01 4.77618e-13 6.60372e-12 ----------------------------------------------------------------------------------------------------- 2 Hg 1 -1.564436257016730e+00 -1.564436257016979e+00 2.49134e-13 5.62217e-13 2 -2.602777025300970e+00 -2.602777025301329e+00 3.59268e-13 3.44746e-12 3 -3.908165038049462e+00 -3.908165038049808e+00 3.46390e-13 4.35740e-12 ----------------------------------------------------------------------------------------------------- 3 Se 1 -3.051745969886947e+00 -3.051745969884693e+00 2.25420e-12 7.09210e-13 2 -1.176120183404592e+00 -1.176120183403790e+00 8.01803e-13 1.14224e-11 3 2.859806823979848e-01 2.859806823970779e-01 9.06941e-13 1.04566e-11 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.937934801499660e+00 -4.937934801499196e+00 4.63629e-13 8.81162e-12 2 -4.674061509541163e+00 -4.674061509540829e+00 3.33955e-13 8.36664e-12 3 -6.380011944416704e-02 -6.380011944666375e-02 2.49671e-12 5.17945e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 2.605496679992536e-01 2.605496679974031e-01 1.85046e-12 4.16167e-12 2 -2.104990470504160e-01 -2.104990470525396e-01 2.12363e-12 3.48527e-12 3 2.303374299067628e-01 2.303374299070532e-01 2.90407e-13 1.41324e-11 ----------------------------------------------------------------------------------------------------- 6 Zn 1 1.234172651919426e+00 1.234172651918056e+00 1.37002e-12 4.70446e-12 2 -1.237265151169080e+00 -1.237265151169497e+00 4.16778e-13 8.08797e-12 3 -1.106460081080550e+00 -1.106460081080973e+00 4.22551e-13 8.83871e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 1.990038232082532e+00 1.990038232081716e+00 8.16014e-13 5.46585e-12 2 -9.492472187347556e-01 -9.492472187358293e-01 1.07370e-12 2.90257e-12 3 -1.622447018138065e+00 -1.622447018138187e+00 1.22569e-13 6.57747e-11 * ----------------------------------------------------------------------------------------------------- 8 Se 1 -7.258700871940624e-01 -7.258700871958449e-01 1.78246e-12 1.40411e-11 2 2.375090280965343e+00 2.375090280963541e+00 1.80123e-12 2.25433e-11 3 -3.279157125723240e+00 -3.279157125727159e+00 3.91864e-12 1.99258e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 -2.384458992601139e+00 -2.384458992600530e+00 6.08846e-13 4.45022e-12 2 2.202091068956070e+00 2.202091068954450e+00 1.62048e-12 2.22080e-11 3 -2.377380540051760e+00 -2.377380540052573e+00 8.13127e-13 3.55360e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 5.741900830583796e-02 5.741900830518699e-02 6.50965e-13 1.00079e-11 2 -1.536609394778721e-01 -1.536609394775636e-01 3.08448e-13 4.02448e-12 3 4.286252218219473e-01 4.286252218216215e-01 3.25795e-13 4.21718e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 3.960858108993599e+00 3.960858108993459e+00 1.39444e-13 9.94316e-13 2 4.325721755889340e+00 4.325721755887937e+00 1.40332e-12 2.52864e-11 3 7.396669463286435e-01 7.396669463280785e-01 5.64992e-13 1.16313e-11 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -4.707620130597512e-01 -4.707620130564017e-01 3.34949e-12 9.49429e-12 2 6.044002545713745e-01 6.044002545705357e-01 8.38773e-13 3.92009e-12 3 -7.174677724573539e-01 -7.174677724573902e-01 3.63043e-14 2.85194e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 2.635029876065124e-02 2.635029876013261e-02 5.18630e-13 3.53170e-12 2 8.877805817459464e-01 8.877805817463361e-01 3.89688e-13 7.77722e-12 3 -4.733077438845445e+00 -4.733077438843805e+00 1.63958e-12 3.16192e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 7.701802786303253e-01 7.701802786298169e-01 5.08482e-13 4.29301e-12 2 1.577088450593874e+00 1.577088450594412e+00 5.38458e-13 3.08997e-12 3 -1.257480294848966e+00 -1.257480294849910e+00 9.44356e-13 3.45501e-13 ----------------------------------------------------------------------------------------------------- 15 Hg 1 4.033883876101416e+00 4.033883876100058e+00 1.35802e-12 2.41940e-11 2 -1.860759900742868e+00 -1.860759900739329e+00 3.53917e-12 2.61322e-11 3 2.143996963187797e+00 2.143996963188923e+00 1.12577e-12 1.17244e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 -2.595995814407619e+00 -2.595995814407232e+00 3.87246e-13 1.41651e-11 2 3.286898001308537e+00 3.286898001305397e+00 3.14015e-12 3.30225e-12 3 1.148662372421374e+00 1.148662372423365e+00 1.99107e-12 6.27520e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.615984874596461e+00 1.615984874594967e+00 1.49369e-12 6.45128e-12 2 1.826927638131038e-01 1.826927638140771e-01 9.73333e-13 3.81070e-12 3 -5.315507856955214e-01 -5.315507856963865e-01 8.65086e-13 8.57658e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 4.253958139622416e+00 4.253958139620143e+00 2.27285e-12 1.81988e-12 2 -3.112846086082597e+00 -3.112846086079324e+00 3.27294e-12 1.30083e-11 3 2.142757045257582e+00 2.142757045257809e+00 2.26930e-13 1.13531e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 1.554730531496012e-02 1.554730531385968e-02 1.10044e-12 3.90616e-12 2 1.259607208004708e+00 1.259607208005288e+00 5.79981e-13 1.29234e-11 3 -1.248557815854120e+00 -1.248557815854870e+00 7.49623e-13 2.50555e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 -9.577785865938210e-01 -9.577785865936232e-01 1.97731e-13 1.97864e-12 2 -1.250620593570470e+00 -1.250620593569701e+00 7.68940e-13 3.13858e-11 3 1.692193197334397e+00 1.692193197334188e+00 2.08500e-13 2.52132e-12 ----------------------------------------------------------------------------------------------------- 21 Se 1 -1.703873860572332e+00 -1.703873860573391e+00 1.05937e-12 1.56439e-11 2 -6.095434033055378e+00 -6.095434033052937e+00 2.44071e-12 2.16449e-11 3 5.182767371269931e+00 5.182767371269945e+00 1.33227e-14 1.02833e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 3.603910886079502e+00 3.603910886072190e+00 7.31193e-12 5.23404e-12 2 3.175452629059414e+00 3.175452629059892e+00 4.77840e-13 1.02993e-11 3 1.802011016914716e+00 1.802011016913899e+00 8.17124e-13 1.71561e-11 ----------------------------------------------------------------------------------------------------- 23 Hg 1 -1.967121571408668e-01 -1.967121571408435e-01 2.32592e-14 3.94054e-12 2 2.089271546390442e-01 2.089271546396956e-01 6.51479e-13 7.25278e-12 3 1.099768722191473e-01 1.099768722180131e-01 1.13418e-12 5.29855e-12 ----------------------------------------------------------------------------------------------------- 24 Se 1 -1.135527159862751e+00 -1.135527159862254e+00 4.97158e-13 8.14504e-11 * 2 1.103154057754549e+00 1.103154057752802e+00 1.74749e-12 3.37435e-11 3 9.344221968564422e-01 9.344221968568915e-01 4.49307e-13 1.15734e-11 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -4.975692085212663e+00 -4.975692085213224e+00 5.61329e-13 2.65606e-10 * 2 1.964745071949873e+00 1.964745071949867e+00 5.32907e-15 1.02345e-11 3 1.226402042007961e+00 1.226402042005595e+00 2.36589e-12 1.40557e-10 * ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.558483275267932e+00 1.558483275264664e+00 3.26761e-12 1.41847e-11 2 1.837156633017687e+00 1.837156633016532e+00 1.15485e-12 5.43943e-12 3 1.082164163285044e+00 1.082164163284408e+00 6.36602e-13 5.40035e-12 ----------------------------------------------------------------------------------------------------- 27 S 1 1.919488300284463e+00 1.919488300280966e+00 3.49720e-12 5.47007e-12 2 8.474910004136036e-01 8.474910004119554e-01 1.64824e-12 8.44036e-12 3 -2.232500544997088e-01 -2.232500545029360e-01 3.22722e-12 3.93452e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 1.853113796944812e-01 1.853113796961282e-01 1.64696e-12 7.23227e-13 2 8.490096062174962e-02 8.490096062363056e-02 1.88094e-12 2.31052e-11 3 -3.738950798137535e-04 -3.738950818051028e-04 1.99135e-12 2.39994e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -8.406547597064470e-02 -8.406547597317396e-02 2.52925e-12 1.20077e-11 2 -1.362857236966790e+00 -1.362857236962126e+00 4.66360e-12 4.04636e-11 3 9.607822662521771e-01 9.607822662464964e-01 5.68068e-12 1.67197e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 5.199034199441586e-01 5.199034199444732e-01 3.14637e-13 6.87927e-12 2 2.610796673972679e-01 2.610796673941806e-01 3.08725e-12 1.54561e-11 3 5.035668359496500e-01 5.035668359462279e-01 3.42215e-12 1.40586e-11 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -9.432444698289106e-01 -9.432444698274481e-01 1.46250e-12 5.47296e-12 2 1.478534729198927e-01 1.478534729200838e-01 1.91097e-13 9.12800e-12 3 -3.753435285138535e-01 -3.753435285092457e-01 4.60781e-12 2.32467e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 -8.385100599360935e-01 -8.385100599367777e-01 6.84230e-13 2.19880e-12 2 -1.469550035238816e+00 -1.469550035238459e+00 3.57048e-13 8.66551e-12 3 3.759714244135373e-02 3.759714244051671e-02 8.37025e-13 1.25188e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = --------------------------------- = 5.32596e-09 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.32596e-09 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 5.32596e-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. 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.