!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WangOhLee_2020_CuMo__MO_380272712420_002 Supported species : Cu Mo 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 = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.745433336961825e-01 2.745433337007396e-01 4.55708e-12 4.85454e-11 2 -5.595296818215885e-01 -5.595296818268990e-01 5.31053e-12 5.24618e-11 3 -8.170859855603939e-01 -8.170859855606245e-01 2.30593e-13 1.39443e-09 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222758660031e+00 -2.230222758640614e+00 1.94165e-11 8.68461e-12 2 2.177954366882521e+00 2.177954366917599e+00 3.50773e-11 1.17368e-10 3 5.775714793135905e-01 5.775714793185125e-01 4.92195e-12 3.27913e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280912164987e+00 1.194280912159315e+00 5.67146e-12 5.78853e-11 2 3.786804339535428e-01 3.786804339592756e-01 5.73280e-12 6.54184e-11 3 -4.266923375343316e-01 -4.266923375417606e-01 7.42900e-12 8.56359e-12 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123960678466e-01 6.700123960764360e-01 8.58946e-12 2.66410e-11 2 1.044210545704541e+00 1.044210545702212e+00 2.32925e-12 1.17988e-11 3 9.550672843616410e-01 9.550672843607467e-01 8.94285e-13 3.39181e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674630477888e+00 1.031674630438667e+00 3.92206e-11 4.13041e-10 2 -2.212814642108147e+00 -2.212814642113525e+00 5.37792e-12 2.42139e-10 3 5.120031977363974e-01 5.120031976928645e-01 4.35328e-11 4.51423e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184313127877411e-01 1.184313127864597e-01 1.28138e-12 2.02449e-10 2 1.095462413905627e+00 1.095462413891102e+00 1.45253e-11 1.38844e-11 3 1.880277784969678e-01 1.880277784928376e-01 4.13017e-12 9.67370e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446156871909e+00 1.151446156868743e+00 3.16636e-12 5.58977e-11 2 -3.122530879571336e+00 -3.122530879554565e+00 1.67710e-11 6.95554e-10 3 -3.229736449953243e+00 -3.229736449947236e+00 6.00719e-12 7.30273e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251645813206e+00 -2.152251645757176e+00 5.60298e-11 1.47065e-10 2 -7.771367676982563e-01 -7.771367677534922e-01 5.52358e-11 2.32445e-10 3 -7.346894822167823e-01 -7.346894822170856e-01 3.03313e-13 3.18687e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278451389213645e-02 -1.278451387612148e-02 1.60150e-11 5.92642e-09 * 2 -1.202047173966899e+00 -1.202047173999061e+00 3.21621e-11 1.67924e-10 3 -3.636051195456282e-01 -3.636051195459468e-01 3.18578e-13 5.12761e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061613854184e+00 -1.265061613850869e+00 3.31535e-12 7.64010e-10 2 1.373322344401697e+00 1.373322344402390e+00 6.92335e-13 3.23630e-09 * 3 -1.513021627528105e+00 -1.513021627531145e+00 3.04001e-12 5.55005e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660992767871281e-01 -3.660992767875071e-01 3.79030e-13 2.50129e-10 2 -1.526231995388366e+00 -1.526231995341298e+00 4.70679e-11 7.66940e-11 3 3.822280529086849e-01 3.822280529026819e-01 6.00303e-12 1.30326e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245284499338148e-01 3.245284499539526e-01 2.01378e-11 2.46611e-11 2 7.671031543119846e-01 7.671031543129778e-01 9.93206e-13 4.33356e-11 3 6.709626333745098e-01 6.709626333696694e-01 4.84035e-12 1.79795e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171373713444484e+00 -1.171373713429039e+00 1.54454e-11 2.43248e-11 2 -2.577520269638716e+00 -2.577520269625300e+00 1.34159e-11 1.12152e-10 3 -3.321806484664772e+00 -3.321806484581439e+00 8.33329e-11 6.79139e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439246973282562e-01 2.439246973222870e-01 5.96917e-12 2.67418e-11 2 9.730162956800537e-01 9.730162956946090e-01 1.45554e-11 2.97448e-10 3 -1.608123590651375e-01 -1.608123590689390e-01 3.80151e-12 8.82035e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981312983991594e+00 2.981312983984774e+00 6.81988e-12 4.27496e-10 2 -1.424094638283952e+00 -1.424094638276701e+00 7.25020e-12 1.12911e-10 3 1.239371772723572e+00 1.239371772734460e+00 1.08884e-11 3.22691e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763239913255e+00 1.345763239909233e+00 4.02145e-12 7.28440e-11 2 2.082462654922754e+00 2.082462654943015e+00 2.02607e-11 2.22096e-10 3 1.631424924655607e+00 1.631424924712379e+00 5.67713e-11 2.98631e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766586083818141e-01 -6.766586083694216e-01 1.23925e-11 2.22616e-10 2 -6.174131003156585e-01 -6.174131003021737e-01 1.34849e-11 1.72562e-09 * 3 -4.965886489322387e-01 -4.965886489344522e-01 2.21351e-12 2.16830e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174985046708e-01 6.775174985978740e-01 9.32032e-11 3.79102e-11 2 1.068562689634234e+00 1.068562689607066e+00 2.71676e-11 2.87751e-10 3 -2.710241592492776e-01 -2.710241592078185e-01 4.14592e-11 6.37747e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306008834828899e-01 5.306008834542150e-01 2.86750e-11 1.54491e-10 2 2.035763457227925e-01 2.035763457045643e-01 1.82282e-11 4.95810e-11 3 -2.419492025983750e-01 -2.419492025775299e-01 2.08450e-11 1.28783e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573112112178097e-01 1.573112112177179e-01 9.18432e-14 1.04498e-10 2 1.159066947366500e+00 1.159066947361367e+00 5.13278e-12 1.78675e-10 3 2.442514262494510e-01 2.442514262471355e-01 2.31545e-12 4.53943e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172072366047e+00 -1.981172072297574e+00 6.84732e-11 3.06340e-10 2 -1.312653400781381e-01 -1.312653400477244e-01 3.04137e-11 1.41958e-10 3 1.717357476235516e+00 1.717357476230908e+00 4.60765e-12 7.90179e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122515805389e+00 1.133122515810674e+00 5.28511e-12 5.34925e-11 2 3.124655507967741e+00 3.124655507976482e+00 8.74056e-12 5.92487e-10 3 2.741324881531348e+00 2.741324881538888e+00 7.54019e-12 6.89386e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649645618545212e-01 -6.649645618262841e-01 2.82372e-11 1.54436e-09 * 2 4.975396297584913e-01 4.975396297600607e-01 1.56936e-12 7.99183e-11 3 -5.934434310818603e-01 -5.934434310858533e-01 3.99303e-12 1.13179e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218533822080e-01 4.480218533819744e-01 2.33535e-13 8.47335e-11 2 -2.153417994694600e-01 -2.153417995032021e-01 3.37421e-11 3.43304e-10 3 -7.389791922798273e-01 -7.389791922400862e-01 3.97411e-11 3.58236e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532415750260e+00 -1.820532415693648e+00 5.66123e-11 2.23103e-10 2 -1.111380903468046e+00 -1.111380903457761e+00 1.02847e-11 6.04581e-11 3 2.132991191398910e-01 2.132991191499868e-01 1.00958e-11 4.82368e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976043390484e+00 -1.034976043384631e+00 5.85310e-12 2.77849e-10 2 1.595437134484036e+00 1.595437134491152e+00 7.11653e-12 3.94701e-10 3 -2.037243106234300e+00 -2.037243106243702e+00 9.40270e-12 1.69067e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081309248803986e+00 2.081309248803004e+00 9.82325e-13 6.78668e-09 * 2 -3.762635246096460e+00 -3.762635246116838e+00 2.03775e-11 2.21077e-10 3 1.498108746574996e+00 1.498108746597842e+00 2.28466e-11 8.12312e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025990961524e+00 -1.666025990945935e+00 1.55893e-11 1.20393e-11 2 1.770745536095787e+00 1.770745536111125e+00 1.53373e-11 2.41858e-11 3 -3.258038255695219e-01 -3.258038255718042e-01 2.28229e-12 2.72417e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777330892677e+00 -1.050777330932416e+00 3.97389e-11 3.15049e-10 2 -9.031986231455362e-01 -9.031986231284125e-01 1.71237e-11 1.18077e-10 3 1.872394215129613e-01 1.872394214056025e-01 1.07359e-10 2.18366e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931840303689368e-01 -2.931840303684893e-01 4.47531e-13 1.85077e-09 * 2 8.245219547974185e-01 8.245219547972892e-01 1.29341e-13 3.72888e-09 * 3 5.521837224400844e-01 5.521837224358843e-01 4.20008e-12 2.79485e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780474267635492e-01 7.780474267653154e-01 1.76614e-12 1.85468e-10 2 -9.806247776106558e-01 -9.806247776004515e-01 1.02043e-11 1.87141e-09 * 3 7.261835577305742e-01 7.261835577226353e-01 7.93887e-12 2.15992e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244235825223460e+00 1.244235825223741e+00 2.81331e-13 1.09224e-10 2 9.874478830714926e-01 9.874478830563314e-01 1.51612e-11 5.35623e-11 3 1.235875937028003e+00 1.235875936996157e+00 3.18463e-11 2.39574e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 5.73377e-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 = Mo | a0 = 3.9763078689575195 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -2.274398978464143e+00 -2.274398978460275e+00 3.86757e-12 3.67009e-11 2 -1.133984891374012e+00 -1.133984891382958e+00 8.94662e-12 7.64244e-11 3 -1.857079020445560e+00 -1.857079020441205e+00 4.35429e-12 1.04003e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.134527079683649e+00 4.134527079700008e+00 1.63585e-11 3.53007e-10 2 4.670580668575463e+00 4.670580668576180e+00 7.17648e-13 2.12568e-11 3 -7.080335074755872e+00 -7.080335074758809e+00 2.93721e-12 3.19400e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.662885687997895e+00 2.662885688001111e+00 3.21609e-12 6.39067e-11 2 -5.168347970289105e+00 -5.168347970318391e+00 2.92859e-11 6.07709e-10 3 6.323729517162736e+00 6.323729517179622e+00 1.68860e-11 5.79146e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -4.627554168795053e+00 -4.627554168791520e+00 3.53317e-12 1.37741e-10 2 1.783165838706690e+00 1.783165838675401e+00 3.12890e-11 1.15773e-09 * 3 5.869359643697462e+00 5.869359643699680e+00 2.21867e-12 1.77458e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.532222432166171e+00 1.532222432164541e+00 1.63003e-12 1.25531e-11 2 6.065851640104443e-01 6.065851640127460e-01 2.30171e-12 2.75888e-11 3 3.782488761931160e-01 3.782488762058124e-01 1.26963e-11 1.47864e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.565925994667277e+00 -1.565925994671611e+00 4.33387e-12 1.30996e-10 2 -3.259160418871693e+00 -3.259160418845923e+00 2.57705e-11 9.18210e-10 3 -2.475478420316348e+00 -2.475478420301072e+00 1.52758e-11 1.35558e-09 * ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.767386381608440e+00 1.767386381605887e+00 2.55307e-12 1.64673e-10 2 5.562683402967936e-01 5.562683403051983e-01 8.40472e-12 1.41912e-10 3 -3.882781093213864e+00 -3.882781093207920e+00 5.94369e-12 2.87335e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 3.450101590692682e+00 3.450101590704179e+00 1.14975e-11 4.41559e-10 2 -3.142476111664199e+00 -3.142476111676642e+00 1.24429e-11 2.37048e-10 3 -3.559151488857014e+00 -3.559151488862577e+00 5.56222e-12 5.47911e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.966218030862551e+00 -4.966218030863784e+00 1.23279e-12 3.98943e-11 2 -1.671307275180414e+01 -1.671307275179120e+01 1.29461e-11 9.11342e-11 3 -1.196203800987106e+01 -1.196203800984984e+01 2.12168e-11 1.14779e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 7.397249517257571e+00 7.397249517274378e+00 1.68079e-11 1.56744e-09 * 2 3.931000409101864e+00 3.931000409089972e+00 1.18923e-11 7.70983e-11 3 -3.825265659615915e+00 -3.825265659639837e+00 2.39222e-11 8.29141e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -9.268992465145542e+00 -9.268992465187589e+00 4.20464e-11 2.16634e-10 2 4.443078755400438e+00 4.443078755413539e+00 1.31006e-11 1.88605e-10 3 -1.170908854020475e+01 -1.170908854036429e+01 1.59535e-10 1.00584e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.647337022661511e+00 -2.647337022660169e+00 1.34159e-12 6.40972e-11 2 1.335422197014658e+01 1.335422197021399e+01 6.74127e-11 8.89095e-10 3 1.674761890582417e+01 1.674761890580129e+01 2.28795e-11 3.79792e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 7.624727391479200e-01 7.624727391397704e-01 8.14959e-12 7.53616e-11 2 -1.896474671273414e+00 -1.896474671248223e+00 2.51910e-11 3.42166e-11 3 1.427825766931281e+00 1.427825766947123e+00 1.58420e-11 8.55165e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.521831781673314e-02 -3.521831780245372e-02 1.42794e-11 1.22592e-10 2 -4.331141010010161e-01 -4.331141010016158e-01 5.99742e-13 1.48983e-10 3 8.309890577468946e-01 8.309890577560811e-01 9.18654e-12 4.01832e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -1.517735148965646e+00 -1.517735148961630e+00 4.01656e-12 1.84456e-10 2 3.762722988931656e+00 3.762722988913265e+00 1.83911e-11 1.31703e-09 * 3 3.962373969901059e+00 3.962373969855713e+00 4.53451e-11 1.61154e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -2.866951206558131e+00 -2.866951206576555e+00 1.84239e-11 1.69931e-11 2 -1.071653494600026e+00 -1.071653494592085e+00 7.94098e-12 1.09728e-10 3 -3.836139664520894e+00 -3.836139664508293e+00 1.26001e-11 7.14473e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -2.653926813701405e+00 -2.653926813695365e+00 6.04050e-12 4.19554e-10 2 8.014397846473718e-01 8.014397846478045e-01 4.32765e-13 7.59000e-11 3 -4.599935950706894e+00 -4.599935950726269e+00 1.93747e-11 2.95910e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.029209457618781e+00 -7.029209457636008e+00 1.72271e-11 1.67874e-10 2 -9.936561143604662e+00 -9.936561143681573e+00 7.69109e-11 8.45921e-10 3 2.327997562427415e+00 2.327997562440899e+00 1.34843e-11 6.94946e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.890221919330158e+00 4.890221919321172e+00 8.98570e-12 2.04396e-10 2 1.965771000135020e-01 1.965771000036057e-01 9.89628e-12 1.41062e-10 3 2.807548206877186e+00 2.807548206874944e+00 2.24176e-12 2.94641e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -1.275443810418267e+00 -1.275443810398816e+00 1.94513e-11 1.15290e-10 2 4.800316262620316e-01 4.800316262475466e-01 1.44850e-11 4.86228e-10 3 1.067967850662629e+00 1.067967850675428e+00 1.27993e-11 3.34303e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -9.531290027346822e+00 -9.531290027379113e+00 3.22906e-11 3.87255e-10 2 -5.319770544520671e+00 -5.319770544520290e+00 3.81029e-13 6.50191e-11 3 4.549633452107915e-01 4.549633452187183e-01 7.92677e-12 7.02729e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 9.934589356719290e+00 9.934589356752666e+00 3.33760e-11 2.14502e-10 2 9.335503455587483e+00 9.335503455567240e+00 2.02434e-11 1.43018e-10 3 -8.955643351732878e+00 -8.955643351752784e+00 1.99059e-11 3.15890e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.737939919077294e+00 2.737939919069532e+00 7.76135e-12 1.95060e-10 2 -6.655332939399394e+00 -6.655332939385891e+00 1.35030e-11 5.54143e-11 3 5.735191672996737e+00 5.735191672980073e+00 1.66640e-11 1.43427e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -7.282635301824751e+00 -7.282635301823654e+00 1.09690e-12 4.87681e-11 2 4.560034743019250e+00 4.560034743029703e+00 1.04521e-11 3.64944e-11 3 6.162844834915345e+00 6.162844834911973e+00 3.37153e-12 7.37037e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -3.451111528166963e+00 -3.451111528194610e+00 2.76472e-11 8.08154e-11 2 -2.660409493043356e+00 -2.660409493079892e+00 3.65352e-11 1.04986e-09 3 -2.877882935773597e+00 -2.877882935737206e+00 3.63909e-11 5.65987e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.730243553810924e+00 1.730243553763703e+00 4.72211e-11 1.44844e-09 * 2 6.610143216289034e+00 6.610143216266591e+00 2.24425e-11 2.61654e-09 * 3 -5.107646980278005e+00 -5.107646980271998e+00 6.00764e-12 1.85943e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.865449176470942e+00 2.865449176430853e+00 4.00893e-11 7.61702e-11 2 -5.436154517344007e+00 -5.436154517347727e+00 3.71969e-12 2.48708e-11 3 6.848332012238222e+00 6.848332012261327e+00 2.31051e-11 1.61041e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.387437187019509e+00 -2.387437187001275e+00 1.82343e-11 8.64757e-11 2 2.670924552537211e+00 2.670924552537581e+00 3.69926e-13 1.98685e-10 3 1.141918087753286e+00 1.141918087751479e+00 1.80744e-12 8.31237e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 1.841805888179971e+01 1.841805888193750e+01 1.37788e-10 4.15272e-09 * 2 7.848605133572359e+00 7.848605133671900e+00 9.95417e-11 4.03590e-08 * 3 8.787059948018873e+00 8.787059948057012e+00 3.81384e-11 2.59515e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.343583025986978e+00 2.343583025970240e+00 1.67377e-11 1.68744e-10 2 -1.712172150161028e+00 -1.712172150143822e+00 1.72060e-11 5.78739e-11 3 3.195211769694088e+00 3.195211769683827e+00 1.02607e-11 2.57560e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.192310701833648e+00 -2.192310701847128e+00 1.34794e-11 2.30283e-10 2 2.167934320565067e-01 2.167934320564740e-01 3.26961e-14 6.55507e-11 3 -1.941925770804902e+00 -1.941925770803189e+00 1.71263e-12 2.28631e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 9.467649001171123e-01 9.467649001136944e-01 3.41793e-12 4.76812e-10 2 -1.288991980203948e+00 -1.288991980228287e+00 2.43383e-11 1.34612e-10 3 -3.987890671537276e-01 -3.987890671636606e-01 9.93300e-12 1.06244e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 4.05454e-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 = Cu Mo | a0 = 3.93174148122098 | (Configuration in file "config-CuMo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.372080745329383e-01 5.372080745251429e-01 7.79543e-12 8.63377e-11 2 3.632033040331026e-01 3.632033040256793e-01 7.42334e-12 4.44794e-11 3 7.143379838329985e-01 7.143379838421050e-01 9.10649e-12 1.61606e-09 ----------------------------------------------------------------------------------------------------- 2 Mo 1 2.246344145991205e+00 2.246344145982139e+00 9.06608e-12 3.18003e-10 2 -2.728161012440028e+00 -2.728161012393389e+00 4.66396e-11 3.41259e-10 3 -5.124543574030087e-01 -5.124543574065530e-01 3.54428e-12 7.05952e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.496702630426724e-01 -7.496702630053873e-01 3.72851e-11 1.08916e-10 2 6.010952086591125e-01 6.010952086602579e-01 1.14542e-12 3.96148e-10 3 -1.016575308680480e+00 -1.016575308646705e+00 3.37754e-11 1.19770e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.830033378064225e+00 -1.830033378067813e+00 3.58846e-12 7.32272e-11 2 -2.816129092263969e+00 -2.816129092240244e+00 2.37246e-11 5.56382e-11 3 1.921061031326953e+00 1.921061031341606e+00 1.46523e-11 2.60755e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.138646309051144e+00 -1.138646309072364e+00 2.12197e-11 9.09715e-10 2 6.267713755078718e-01 6.267713755096940e-01 1.82221e-12 2.09237e-10 3 -7.142780359137713e-01 -7.142780359061156e-01 7.65565e-12 8.88760e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.280228081911316e+00 -1.280228081926501e+00 1.51852e-11 8.53349e-11 2 1.914844804733461e-01 1.914844804790078e-01 5.66178e-12 7.99767e-11 3 9.430650038861446e-01 9.430650038886733e-01 2.52875e-12 6.10153e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.925504293005369e+00 1.925504292975500e+00 2.98692e-11 1.26724e-10 2 -2.824820426564874e-01 -2.824820426282397e-01 2.82477e-11 7.88430e-10 3 6.308838362906871e-01 6.308838362819184e-01 8.76876e-12 1.46224e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 5.271122469683094e-01 5.271122469479949e-01 2.03145e-11 1.49354e-10 2 2.254440532276406e+00 2.254440532235607e+00 4.07989e-11 1.53916e-09 3 2.249424529419791e-01 2.249424529511247e-01 9.14555e-12 7.85464e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -1.513634881960280e+00 -1.513634881963790e+00 3.51008e-12 8.43388e-11 2 3.875867189757769e+00 3.875867189751329e+00 6.43974e-12 5.70184e-11 3 -2.135509775590062e+00 -2.135509775603071e+00 1.30083e-11 1.37874e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.020634587437471e+00 2.020634587453114e+00 1.56435e-11 2.63909e-10 2 -1.599114508770119e-01 -1.599114508587008e-01 1.83112e-11 3.35704e-10 3 -1.603473195772436e+00 -1.603473195763641e+00 8.79474e-12 1.16123e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.454550083564266e-01 -5.454550082567481e-01 9.96785e-11 1.91123e-09 2 -3.048008608697576e+00 -3.048008608959220e+00 2.61644e-10 1.42991e-09 3 -3.129786118605795e+00 -3.129786118615674e+00 9.87921e-12 1.88734e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.915631309808983e+00 -2.915631309815732e+00 6.74882e-12 2.63364e-10 2 1.806188514128790e-01 1.806188514252889e-01 1.24099e-11 4.91895e-11 3 2.116044556638914e+00 2.116044556614519e+00 2.43943e-11 1.34417e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 9.144417381929026e-01 9.144417382366582e-01 4.37556e-11 1.15142e-09 2 7.559708736024598e-01 7.559708736071604e-01 4.70057e-12 3.08013e-10 3 4.705281599897063e-01 4.705281599625515e-01 2.71548e-11 1.34088e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.448787936955784e-01 -6.448787937338990e-01 3.83206e-11 8.78978e-10 2 5.126287695786856e-01 5.126287696318793e-01 5.31937e-11 2.32648e-10 3 -4.933154684757932e-01 -4.933154684910033e-01 1.52101e-11 3.20978e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.166127816553350e+00 -1.166127816543395e+00 9.95493e-12 1.70447e-09 2 -1.726362114131105e+00 -1.726362114127874e+00 3.23030e-12 5.20528e-11 3 5.461089975649892e-01 5.461089976303721e-01 6.53829e-11 1.55086e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.006630818833178e+00 2.006630818845204e+00 1.20264e-11 2.77990e-10 2 5.606821103319960e-01 5.606821103270847e-01 4.91129e-12 4.78819e-09 * 3 -3.581493377395228e-01 -3.581493377495307e-01 1.00079e-11 8.63147e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.939585932555208e-01 -2.939585932501049e-01 5.41583e-12 1.27756e-10 2 -5.863533084962264e-01 -5.863533085154851e-01 1.92587e-11 3.49356e-10 3 -1.080022130582943e-01 -1.080022131301477e-01 7.18534e-11 2.46292e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 3.707746232534602e+00 3.707746232466880e+00 6.77227e-11 1.84245e-09 2 -9.786482266876400e-01 -9.786482266855471e-01 2.09288e-12 1.51555e-10 3 -1.776387687108271e+00 -1.776387687141801e+00 3.35303e-11 4.19255e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.250682150323984e+00 -1.250682150296430e+00 2.75537e-11 3.06742e-10 2 -3.539051419443868e-01 -3.539051419242780e-01 2.01087e-11 3.17514e-10 3 1.729382363644808e+00 1.729382363759423e+00 1.14615e-10 4.40592e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.204494088365042e+00 -3.204494088336180e+00 2.88627e-11 2.12011e-08 * 2 -4.767773317197409e+00 -4.767773317290917e+00 9.35083e-11 3.05272e-08 * 3 2.485774559199241e+00 2.485774559203242e+00 4.00124e-12 6.18560e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.862604958880357e+00 1.862604958870737e+00 9.61964e-12 1.41035e-10 2 -9.009383790425557e-02 -9.009383789633690e-02 7.91867e-12 6.83758e-11 3 1.129063223815417e+00 1.129063223812768e+00 2.64988e-12 7.98902e-09 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.313802147193877e+00 -1.313802147183217e+00 1.06597e-11 3.53199e-10 2 -2.622585863558330e-01 -2.622585863470837e-01 8.74933e-12 5.32679e-10 3 1.899882187667578e-01 1.899882187610612e-01 5.69655e-12 1.05580e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.241814893014783e+00 -1.241814893029274e+00 1.44913e-11 1.09737e-10 2 1.285296992015090e+00 1.285296991998987e+00 1.61027e-11 2.41065e-11 3 -1.123655737593872e+00 -1.123655737585131e+00 8.74056e-12 1.69307e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.955368045845055e-01 7.955368045894974e-01 4.99190e-12 1.31761e-09 2 -2.302397807553188e-01 -2.302397807521088e-01 3.20993e-12 2.97290e-11 3 -1.339148011924196e+00 -1.339148011919215e+00 4.98135e-12 8.81988e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.794270384453563e+00 -1.794270384450135e+00 3.42792e-12 1.48296e-10 2 3.505319432201661e+00 3.505319432206270e+00 4.60876e-12 7.95093e-11 3 -1.857188080089735e+00 -1.857188080090014e+00 2.79554e-13 5.72702e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -4.507375435737513e-01 -4.507375435242006e-01 4.95507e-11 6.87577e-11 2 9.326104701054420e-01 9.326104701234658e-01 1.80238e-11 5.65828e-11 3 2.138319859639723e+00 2.138319859575295e+00 6.44280e-11 1.13260e-08 * ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.886005918201429e+00 2.886005918182974e+00 1.84555e-11 1.51051e-09 2 4.570220021690290e+00 4.570220021704971e+00 1.46807e-11 2.57776e-11 3 1.809668644861051e+00 1.809668644853679e+00 7.37210e-12 3.03586e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.451371233631803e-01 8.451371233856175e-01 2.24373e-11 1.61660e-10 2 -8.248548459306344e-01 -8.248548459356480e-01 5.01355e-12 7.69474e-11 3 -8.308777643406399e-01 -8.308777643614119e-01 2.07721e-11 6.72801e-09 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.159829268551008e+00 3.159829268531550e+00 1.94582e-11 4.10815e-10 2 1.499333541068914e-01 1.499333539625990e-01 1.44292e-10 8.49573e-10 3 1.307663106711964e+00 1.307663106748705e+00 3.67411e-11 1.42387e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.201159446177163e+00 -1.201159446166859e+00 1.03044e-11 1.31406e-11 2 9.764514188257996e-02 9.764514186790091e-02 1.46790e-11 1.62929e-10 3 4.347912741035144e-01 4.347912741305389e-01 2.70245e-11 2.88096e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.354437946639732e-01 -4.354437946866214e-01 2.26482e-11 3.46849e-10 2 -8.365573432312137e-01 -8.365573434059574e-01 1.74744e-10 2.91086e-10 3 -4.624617490316968e-01 -4.624617490345024e-01 2.80564e-12 5.81709e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -4.640673276108232e-01 -4.640673275814697e-01 2.93535e-11 2.25153e-10 2 -7.720493980664889e-01 -7.720493980586582e-01 7.83063e-12 3.54185e-10 3 -1.330360431887276e+00 -1.330360431852965e+00 3.43108e-11 4.79057e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 9.62376e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.62376e-10 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 9.62376e-10 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.