!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 Supported species : Mo Ni 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 = Mo | a0 = 4.030821800231934 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.291544258836563e+00 1.291544258838402e+00 1.83920e-12 3.53637e-11 2 1.153171971496300e+00 1.153171971496607e+00 3.07532e-13 3.60698e-11 3 1.292158937760328e+00 1.292158937758208e+00 2.11964e-12 7.19691e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -8.174428515048351e-01 -8.174428515013519e-01 3.48321e-12 6.58760e-11 2 -8.432159880608863e-01 -8.432159880604762e-01 4.10116e-13 7.99993e-12 3 1.265043397712563e+00 1.265043397703088e+00 9.47442e-12 3.30652e-10 * ----------------------------------------------------------------------------------------------------- 3 Mo 1 -4.976223020582503e-01 -4.976223020574130e-01 8.37275e-13 5.44230e-11 2 1.257801682041251e+00 1.257801682042025e+00 7.73825e-13 1.93430e-11 3 -4.593623305887778e-01 -4.593623305885458e-01 2.32092e-13 1.02362e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.306535217937331e+00 1.306535217935350e+00 1.98042e-12 1.05764e-11 2 -7.622837528540015e-01 -7.622837528559498e-01 1.94833e-12 3.33135e-11 3 -7.391762037539739e-01 -7.391762037572851e-01 3.31124e-12 3.62406e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 3.382108031665788e-01 3.382108031711956e-01 4.61675e-12 3.01267e-11 2 1.199434727825156e+00 1.199434727823272e+00 1.88316e-12 2.06597e-11 3 7.184226452355246e-01 7.184226452341438e-01 1.38078e-12 8.92825e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.491485088809089e+00 -1.491485088806054e+00 3.03579e-12 1.81395e-11 2 -7.818100344647855e-01 -7.818100344627223e-01 2.06313e-12 2.67237e-11 3 1.510083277791659e+00 1.510083277792210e+00 5.50893e-13 5.36327e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -4.752047690515599e-01 -4.752047690645806e-01 1.30207e-11 2.40994e-11 2 -1.148306540408178e+00 -1.148306540408008e+00 1.70308e-13 1.41294e-11 3 -2.749818418048500e+00 -2.749818418053670e+00 5.17053e-12 5.11475e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -2.242068382096555e-01 -2.242068382174140e-01 7.75852e-12 4.76411e-11 2 -2.158034708950991e+00 -2.158034708960887e+00 9.89608e-12 3.08069e-11 3 -1.481979071292283e+00 -1.481979071296582e+00 4.29945e-12 1.09917e-11 ----------------------------------------------------------------------------------------------------- 9 Mo 1 1.142150682390226e+00 1.142150682377260e+00 1.29663e-11 3.36358e-11 2 4.988245868838933e-01 4.988245868825374e-01 1.35586e-12 1.93353e-11 3 1.663478207214429e+00 1.663478207216090e+00 1.66156e-12 2.37272e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.393937169218575e+00 -1.393937169213489e+00 5.08615e-12 2.36966e-11 2 -1.690655556847417e-01 -1.690655556858566e-01 1.11486e-12 1.08134e-10 3 -8.232206524126241e-03 -8.232206523939545e-03 1.86696e-13 1.49466e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -1.531033395424615e+00 -1.531033395440903e+00 1.62881e-11 2.34686e-11 2 -5.024751630623351e-01 -5.024751630609957e-01 1.33937e-12 2.47292e-11 3 -7.128275160982579e-01 -7.128275161003134e-01 2.05547e-12 3.68233e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.083885345743297e+00 1.083885345748326e+00 5.02864e-12 4.36580e-11 2 -1.566868964120177e+00 -1.566868964122188e+00 2.01128e-12 5.20228e-12 3 -8.559515430918524e-01 -8.559515430897945e-01 2.05791e-12 1.78932e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 6.547923980526412e-01 6.547923980546904e-01 2.04914e-12 4.37175e-11 2 -2.367702920180838e-01 -2.367702920131881e-01 4.89569e-12 4.30583e-11 3 -1.339239948342688e+00 -1.339239948344211e+00 1.52256e-12 1.73024e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -8.228474308779468e-01 -8.228474308719729e-01 5.97389e-12 1.52526e-11 2 -7.494257054232508e-01 -7.494257054223958e-01 8.54983e-13 3.46233e-11 3 1.084164395174014e+00 1.084164395173589e+00 4.24549e-13 1.31279e-10 ----------------------------------------------------------------------------------------------------- 15 Mo 1 7.941480605748362e-01 7.941480606042103e-01 2.93741e-11 5.09507e-11 2 9.929520215617191e-01 9.929520215499872e-01 1.17319e-11 2.22443e-11 3 -1.304185815479870e-01 -1.304185815438560e-01 4.13100e-12 9.88633e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.266380157892917e+00 1.266380157898717e+00 5.79981e-12 3.73113e-11 2 9.450502539995004e-01 9.450502539996435e-01 1.43108e-13 6.86861e-11 3 1.352892891051689e-01 1.352892891057991e-01 6.30190e-13 2.38524e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.293700555897738e+00 1.293700555898623e+00 8.84404e-13 3.51044e-11 2 1.076068058239022e+00 1.076068058240160e+00 1.13887e-12 1.47633e-11 3 4.699238607425863e-01 4.699238607417897e-01 7.96585e-13 3.17646e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.861830566268128e-01 -7.861830566342618e-01 7.44904e-12 2.29562e-10 * 2 -2.647601591024536e-01 -2.647601591029880e-01 5.34406e-13 8.59691e-11 3 7.528341112832214e-01 7.528341112851298e-01 1.90836e-12 1.28936e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -9.790969085939409e-01 -9.790969085976837e-01 3.74278e-12 2.21090e-12 2 1.446344581695624e+00 1.446344581694532e+00 1.09113e-12 1.89400e-11 3 -1.151588381733692e+00 -1.151588381734844e+00 1.15286e-12 4.07918e-12 ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.613898823757985e+00 1.613898823757230e+00 7.54730e-13 1.29372e-11 2 -7.779554937810913e-01 -7.779554937836936e-01 2.60225e-12 6.45681e-11 3 -1.276651547566317e+00 -1.276651547567685e+00 1.36735e-12 1.31886e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 2.073914776939987e-01 2.073914776873182e-01 6.68043e-12 2.31309e-11 2 9.579960570920499e-01 9.579960570942527e-01 2.20279e-12 3.44476e-11 3 9.407995460841306e-01 9.407995460866694e-01 2.53875e-12 3.04773e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -3.122521971872946e-01 -3.122521971883317e-01 1.03717e-12 5.28799e-12 2 1.404202895723806e+00 1.404202895700092e+00 2.37135e-11 2.60152e-11 3 2.955243980266010e+00 2.955243980281786e+00 1.57767e-11 6.59583e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.221156322111724e+00 -1.221156322111132e+00 5.91971e-13 3.23876e-11 2 9.338151616201557e-01 9.338151616262186e-01 6.06293e-12 4.00731e-11 3 -1.430947572865534e+00 -1.430947572864973e+00 5.61107e-13 3.89322e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 5.528312291839298e-01 5.528312291848859e-01 9.56124e-13 3.70453e-11 2 -5.695551036944061e-01 -5.695551036917069e-01 2.69917e-12 2.28179e-10 * 3 -1.390857665638399e+00 -1.390857665634248e+00 4.15090e-12 6.98421e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.651977158931531e-01 -1.651977158993453e-01 6.19213e-12 2.48244e-11 2 3.588625286293531e-01 3.588625286277560e-01 1.59717e-12 2.13159e-11 3 4.199955514256718e-01 4.199955514231036e-01 2.56817e-12 3.70204e-12 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -7.373891200176244e-01 -7.373891200211763e-01 3.55194e-12 2.28327e-11 2 9.457191387653050e-01 9.457191387687885e-01 3.48355e-12 5.91645e-11 3 5.200234287634320e-01 5.200234287700211e-01 6.58906e-12 1.43332e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 1.374981621341093e+00 1.374981621338714e+00 2.37899e-12 6.85447e-11 2 -1.636175090515760e+00 -1.636175090517747e+00 1.98774e-12 7.57194e-12 3 2.067732934243372e-01 2.067732934237309e-01 6.06321e-13 1.54205e-10 * ----------------------------------------------------------------------------------------------------- 28 Mo 1 -8.125433230783325e-01 -8.125433230753264e-01 3.00615e-12 1.85484e-11 2 4.740799080759575e-01 4.740799080758937e-01 6.37823e-14 5.99610e-11 3 -5.667723157413692e-01 -5.667723157482927e-01 6.92346e-12 2.67562e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 7.728407492674479e-01 7.728407492821140e-01 1.46660e-11 4.36010e-11 2 2.234315456974083e-01 2.234315456919763e-01 5.43196e-12 2.87881e-12 3 1.499393553865651e+00 1.499393553886733e+00 2.10818e-11 5.49598e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -7.712255125072566e-01 -7.712255125115143e-01 4.25771e-12 7.10679e-11 2 -1.408852671413921e+00 -1.408852671412723e+00 1.19815e-12 1.93347e-10 * 3 4.070415583602613e-01 4.070415583648858e-01 4.62441e-12 4.68964e-12 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -9.366276154904726e-01 -9.366276154979079e-01 7.43527e-12 4.98632e-11 2 7.763752467157030e-01 7.763752467152175e-01 4.85501e-13 2.54806e-11 3 -1.124721555658998e+00 -1.124721555647060e+00 1.19376e-11 1.01457e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 2.821602349245568e-01 2.821602349322132e-01 7.65638e-12 1.70598e-11 2 -1.068575142507139e+00 -1.068575142512592e+00 5.45297e-12 8.38107e-11 3 -4.221241757162315e-01 -4.221241757245286e-01 8.29714e-12 2.58449e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 3.74831e-11 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 = Ni | a0 = 3.5222110748291016 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.214982825634924e+00 1.214982825636794e+00 1.87006e-12 5.77116e-12 2 1.125651953490411e+00 1.125651953486422e+00 3.98881e-12 5.77161e-12 3 8.804558893179490e-01 8.804558893182212e-01 2.72116e-13 5.95765e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.290119662837986e+00 -2.290119662836275e+00 1.71108e-12 1.57150e-11 2 1.864405479015058e+00 1.864405479011984e+00 3.07465e-12 2.64317e-11 3 -3.324484085191846e-01 -3.324484085171364e-01 2.04825e-12 1.18099e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.990243230646827e+00 -1.990243230646536e+00 2.91100e-13 1.64502e-11 2 -1.458124617011646e+00 -1.458124617014193e+00 2.54796e-12 8.85070e-12 3 7.720428558336517e-01 7.720428558456589e-01 1.20072e-11 1.17658e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.431845327099524e-01 -3.431845327091244e-01 8.28004e-13 3.63154e-12 2 -4.864224997975880e-01 -4.864224997987370e-01 1.14897e-12 3.48330e-11 3 4.214230592452304e-01 4.214230592445827e-01 6.47704e-13 1.11217e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.289260540492168e+00 2.289260540494544e+00 2.37632e-12 3.89111e-12 2 -1.538927947562550e+00 -1.538927947563326e+00 7.76046e-13 5.24891e-12 3 -6.413633121875368e-01 -6.413633121875578e-01 2.09832e-14 1.15586e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.699921610630823e-01 -9.699921610629507e-01 1.31561e-13 2.19236e-11 2 -1.074276573963110e-01 -1.074276573985805e-01 2.26942e-12 6.58665e-12 3 6.251400231779476e-01 6.251400231779554e-01 7.77156e-15 9.95648e-12 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.435144818963521e+00 -1.435144818964948e+00 1.42664e-12 1.35223e-11 2 1.224948565920137e+00 1.224948565921920e+00 1.78324e-12 2.36366e-11 3 4.304171222347246e-01 4.304171222352209e-01 4.96325e-13 1.47087e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.190518212154043e+00 2.190518212167670e+00 1.36264e-11 2.39970e-10 * 2 3.661988757940519e-01 3.661988757923368e-01 1.71507e-12 1.92961e-11 3 1.187316737010556e+00 1.187316737072643e+00 6.20863e-11 8.66072e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.191017316329819e+00 1.191017316330039e+00 2.20046e-13 3.34341e-11 2 -1.383824427494708e-01 -1.383824427473892e-01 2.08156e-12 4.02678e-12 3 1.262194001454528e+00 1.262194001454610e+00 8.19345e-14 1.01126e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.086287320262673e+00 -1.086287320261429e+00 1.24434e-12 1.76366e-11 2 -2.541252353089383e-01 -2.541252353087187e-01 2.19658e-13 4.24059e-11 3 -4.937913329136647e-01 -4.937913329130210e-01 6.43652e-13 1.58668e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.348958063739805e+00 -1.348958063738144e+00 1.66089e-12 1.88491e-11 2 9.992078647272600e-01 9.992078647208930e-01 6.36702e-12 7.05126e-11 3 -9.956096442409298e-01 -9.956096442432797e-01 2.34990e-12 4.61565e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.017334893518287e+00 1.017334893516745e+00 1.54254e-12 1.18889e-11 2 -9.501064963293181e-01 -9.501064963345127e-01 5.19462e-12 6.51301e-12 3 -2.431997304702436e-01 -2.431997304687717e-01 1.47185e-12 1.59382e-09 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.000754004393663e+00 1.000754004389356e+00 4.30678e-12 3.32394e-11 2 -7.553211072398743e-01 -7.553211072380501e-01 1.82421e-12 3.66815e-11 3 -1.362602494814250e+00 -1.362602494815837e+00 1.58695e-12 3.47793e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.090859970297259e-01 -6.090859970307504e-01 1.02451e-12 8.69539e-11 2 -1.068641106766659e+00 -1.068641106763284e+00 3.37419e-12 2.41873e-11 3 7.747263011164583e-01 7.747263011184450e-01 1.98663e-12 4.04324e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.101477407043105e+00 -1.101477407042414e+00 6.90781e-13 4.52463e-11 2 -2.289675582685514e-01 -2.289675582704145e-01 1.86304e-12 3.83365e-11 3 -3.980818594551968e-01 -3.980818594560258e-01 8.29004e-13 1.70733e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 7.982362928194604e-01 7.982362928186579e-01 8.02469e-13 4.50717e-12 2 1.159699423844808e+00 1.159699423845114e+00 3.06422e-13 5.33751e-12 3 1.653694401568145e+00 1.653694401568910e+00 7.64500e-13 2.68496e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 4.914734773038384e-01 4.914734772939386e-01 9.89986e-12 3.48024e-11 2 7.431086159636939e-02 7.431086159679075e-02 4.21357e-13 2.94392e-11 3 -1.678854606311582e+00 -1.678854606311627e+00 4.44089e-14 6.64580e-12 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -7.980793887485859e-01 -7.980793887493410e-01 7.55174e-13 1.74705e-11 2 2.095817523820189e+00 2.095817523818833e+00 1.35580e-12 3.74807e-11 3 -1.616827939135955e+00 -1.616827939133546e+00 2.40985e-12 3.86977e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.914719713154862e-01 8.914719713136402e-01 1.84597e-12 3.88962e-11 2 -9.945446070895654e-01 -9.945446070879832e-01 1.58218e-12 2.62490e-12 3 1.650265183106200e+00 1.650265183105402e+00 7.97806e-13 1.26528e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.567888125879273e+00 -1.567888125866516e+00 1.27565e-11 6.05358e-11 2 1.229047074878512e+00 1.229047074875629e+00 2.88214e-12 1.53206e-11 3 7.474738854406454e-01 7.474738854646646e-01 2.40192e-11 2.75377e-10 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.002850234655567e+00 2.002850234654734e+00 8.33111e-13 9.61498e-12 2 -7.018046136275611e-01 -7.018046136292573e-01 1.69620e-12 4.18227e-11 3 -6.876073735154256e-01 -6.876073735160319e-01 6.06293e-13 5.76172e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.551563146489806e-01 2.551563146425684e-01 6.41220e-12 2.65263e-11 2 -1.310619830984660e-01 -1.310619830960897e-01 2.37627e-12 3.20009e-11 3 -1.535401531333132e+00 -1.535401531333345e+00 2.12941e-13 1.52320e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -2.966961421950642e-01 -2.966961421929324e-01 2.13179e-12 1.27361e-11 2 2.579395040473982e-01 2.579395040446718e-01 2.72637e-12 1.05136e-11 3 -2.354729953972120e-01 -2.354729953963021e-01 9.09883e-13 1.71534e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.162178540506139e-01 -6.162178540481286e-01 2.48535e-12 7.56316e-11 2 -9.595277737696191e-01 -9.595277737682193e-01 1.39977e-12 6.99552e-12 3 -2.408177272186338e-02 -2.408177272661281e-02 4.74943e-12 4.64897e-12 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.791626542889969e-01 -1.791626542919316e-01 2.93465e-12 1.95612e-11 2 -9.742028160865268e-01 -9.742028160873856e-01 8.58758e-13 5.32874e-12 3 2.909874315206452e-01 2.909874315210883e-01 4.43090e-13 1.21888e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.638995240593779e-01 -2.638995240571569e-01 2.22095e-12 1.08790e-10 2 1.918457950779540e+00 1.918457950780196e+00 6.56142e-13 2.48777e-11 3 -9.188073425162472e-01 -9.188073425146637e-01 1.58351e-12 3.82331e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -9.616624253438359e-01 -9.616624253453565e-01 1.52056e-12 1.03297e-11 2 1.196143295225684e+00 1.196143295228934e+00 3.25051e-12 3.05342e-11 3 1.388701920897197e+00 1.388701920898020e+00 8.22897e-13 9.54914e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.739853541646068e-01 7.739853541618295e-01 2.77733e-12 4.21361e-11 2 -8.752743964651902e-01 -8.752743964639633e-01 1.22691e-12 1.02494e-11 3 -6.651929682873186e-01 -6.651929682872320e-01 8.65974e-14 1.13465e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.703102009705323e+00 1.703102009709898e+00 4.57501e-12 1.58709e-11 2 -2.176056608174371e+00 -2.176056608169733e+00 4.63762e-12 3.39311e-11 3 8.066572920446997e-01 8.066572920477341e-01 3.03435e-12 3.77886e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.223849632440837e-01 8.223849632433003e-01 7.83373e-13 2.98149e-11 2 9.235981166379708e-01 9.235981166408845e-01 2.91378e-12 3.77509e-12 3 9.579540597921230e-01 9.579540597869400e-01 5.18297e-12 2.67120e-12 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -8.430218698460218e-01 -8.430218698455547e-01 4.67071e-13 3.88864e-11 2 9.250128455993341e-01 9.250128456006590e-01 1.32494e-12 1.76378e-10 * 3 -7.779841697577053e-01 -7.779841697583930e-01 6.87672e-13 2.37609e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 5.859276832819574e-02 5.859276833510892e-02 6.91318e-12 1.04144e-11 2 -1.561519868634518e+00 -1.561519868631178e+00 3.33999e-12 5.55589e-11 3 -1.242122682183254e+00 -1.242122682182168e+00 1.08580e-12 4.81923e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.97221e-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 = Mo Ni | a0 = 3.753270485215762 | (Configuration in file "config-MoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.698661051782307e+00 1.698661051781412e+00 8.95284e-13 1.89821e-11 2 1.484820554134476e+00 1.484820554143769e+00 9.29301e-12 1.48430e-11 3 1.532896725320800e+00 1.532896725321292e+00 4.92051e-13 9.96447e-12 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.967995953484804e-01 -5.967995953473497e-01 1.13065e-12 3.11864e-11 2 5.747301005870490e-02 5.747301006017588e-02 1.47098e-12 7.33312e-11 3 1.049146980008447e+00 1.049146980008703e+00 2.56017e-13 7.45648e-12 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.806179489418659e-01 -1.806179489376549e-01 4.21096e-12 2.72406e-11 2 -1.419200093146661e+00 -1.419200093159380e+00 1.27189e-11 2.19320e-11 3 -7.085568246933424e-01 -7.085568246925038e-01 8.38551e-13 1.17620e-10 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 -9.903685248558080e-01 -9.903685248601869e-01 4.37894e-12 1.21923e-10 * 2 1.069931770940650e+00 1.069931770939138e+00 1.51212e-12 1.74756e-11 3 -1.308895033282323e+00 -1.308895033284473e+00 2.15028e-12 1.56326e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.386571886855042e-01 1.386571886838121e-01 1.69204e-12 2.90877e-11 2 9.381158939490044e-01 9.381158939502461e-01 1.24167e-12 1.56644e-11 3 1.363866136930427e+00 1.363866136941262e+00 1.08347e-11 1.02947e-10 * ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.319212906813932e-01 -1.319212906822481e-01 8.54983e-13 5.39887e-11 2 -4.872796381490936e-01 -4.872796381463599e-01 2.73365e-12 1.02742e-11 3 -1.038457438187449e+00 -1.038457438184896e+00 2.55262e-12 1.72895e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.356003907102498e+00 -1.356003907096428e+00 6.07070e-12 2.76132e-11 2 8.035746864418726e-01 8.035746864368433e-01 5.02931e-12 1.29137e-11 3 5.965770018429171e-01 5.965770018366540e-01 6.26310e-12 2.00134e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.462823316627516e-02 3.462823315717040e-02 9.10477e-12 1.46159e-11 2 1.102115458453969e-01 1.102115458544373e-01 9.04044e-12 1.65544e-11 3 6.204263296534853e-01 6.204263296763863e-01 2.29010e-11 2.81054e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.459489274906626e-01 -2.459489274903456e-01 3.17080e-13 2.52148e-11 2 -1.331323425478262e+00 -1.331323425477818e+00 4.43423e-13 4.41047e-12 3 1.108079628269508e+00 1.108079628274584e+00 5.07638e-12 4.63709e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 6.466300565057240e-01 6.466300565052522e-01 4.71845e-13 1.28350e-11 2 1.473603919758341e+00 1.473603919755373e+00 2.96874e-12 3.40350e-12 3 -1.229303061683111e-01 -1.229303061716048e-01 3.29368e-12 1.31983e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -9.727710502808270e-01 -9.727710502841991e-01 3.37208e-12 1.44154e-11 2 -2.675222951738504e+00 -2.675222951740935e+00 2.43050e-12 7.65121e-12 3 -1.905958892965123e+00 -1.905958892972694e+00 7.57083e-12 1.54361e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 2.344349808686171e-01 2.344349808668484e-01 1.76878e-12 3.03670e-11 2 -1.116467105713033e+00 -1.116467105712667e+00 3.65930e-13 3.13838e-11 3 -3.516441471869082e-01 -3.516441471887108e-01 1.80256e-12 2.71783e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -4.831230711558124e-01 -4.831230711562456e-01 4.33209e-13 1.94776e-11 2 -7.415860365616265e-01 -7.415860365581439e-01 3.48255e-12 8.20632e-12 3 -1.468976586329500e+00 -1.468976586331505e+00 2.00551e-12 5.00577e-12 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -9.610381209232584e-01 -9.610381209223905e-01 8.67861e-13 1.62973e-10 * 2 -1.015556063158352e+00 -1.015556063152395e+00 5.95635e-12 7.95009e-12 3 1.175062262808879e+00 1.175062262808916e+00 3.73035e-14 2.73448e-12 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.274429884676000e+00 1.274429884675345e+00 6.54587e-13 6.52094e-11 2 9.825896929368653e-01 9.825896929363112e-01 5.54112e-13 1.92841e-11 3 -8.720974310200758e-01 -8.720974310194549e-01 6.20837e-13 1.62981e-12 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.382323813590059e-01 -9.382323813578600e-01 1.14586e-12 8.66940e-12 2 1.827230081000610e+00 1.827230080998090e+00 2.51976e-12 3.05009e-11 3 -2.298742923970770e+00 -2.298742923972480e+00 1.71063e-12 2.57829e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.226528212378874e+00 1.226528212374693e+00 4.18066e-12 3.19633e-12 2 6.042278467701744e-01 6.042278467807474e-01 1.05730e-11 3.57279e-11 3 3.539911746501518e-01 3.539911746530212e-01 2.86937e-12 7.27307e-12 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -1.673713823902262e+00 -1.673713823903708e+00 1.44529e-12 3.14522e-11 2 1.700649408825791e+00 1.700649408834639e+00 8.84781e-12 3.02272e-11 3 -1.097611839992856e+00 -1.097611839986141e+00 6.71507e-12 1.91154e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -1.144665492308599e+00 -1.144665492295324e+00 1.32749e-11 8.99480e-12 2 -7.990206270918988e-01 -7.990206270921791e-01 2.80331e-13 2.92696e-11 3 5.628758579344966e-01 5.628758579270098e-01 7.48679e-12 4.09328e-12 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -3.636282539800598e-01 -3.636282539917083e-01 1.16485e-11 3.30253e-11 2 -3.657458769359552e-01 -3.657458769425194e-01 6.56419e-12 5.99614e-11 3 -6.849540032306424e-01 -6.849540032309864e-01 3.44058e-13 3.78571e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 2.584102044807973e+00 2.584102044811099e+00 3.12550e-12 1.64060e-11 2 -1.030345216648992e+00 -1.030345216648928e+00 6.37268e-14 4.17271e-11 3 -1.041297655810460e+00 -1.041297655810087e+00 3.73035e-13 2.16605e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.083798382505530e+00 -1.083798382507663e+00 2.13363e-12 5.85112e-11 2 -1.150182184870537e+00 -1.150182184866252e+00 4.28457e-12 1.39766e-11 3 1.160264557190831e+00 1.160264557180081e+00 1.07492e-11 5.78875e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.353160561207545e+00 -1.353160561200555e+00 6.99019e-12 1.65199e-11 2 1.313851764150762e+00 1.313851764149251e+00 1.51101e-12 7.91589e-12 3 -1.189304174805226e+00 -1.189304174814071e+00 8.84515e-12 1.36200e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -1.259510887510712e+00 -1.259510887522175e+00 1.14633e-11 1.31337e-11 2 -1.705176440516058e+00 -1.705176440504992e+00 1.10658e-11 1.93621e-11 3 1.098215158242360e+00 1.098215158238900e+00 3.45968e-12 5.27678e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 4.798251687152008e-01 4.798251687169728e-01 1.77197e-12 8.13454e-11 2 -2.191514282553058e-01 -2.191514282585095e-01 3.20366e-12 2.04475e-10 * 3 2.317408965494319e-01 2.317408965537558e-01 4.32393e-12 3.01586e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.774814436464702e-01 4.774814436340755e-01 1.23947e-11 1.44306e-11 2 8.997513293407187e-01 8.997513293559889e-01 1.52702e-11 4.30221e-11 3 2.207220184824241e+00 2.207220184820748e+00 3.49232e-12 1.17315e-10 * ----------------------------------------------------------------------------------------------------- 27 Mo 1 6.352905327106777e-01 6.352905327090623e-01 1.61537e-12 3.22320e-11 2 1.710891825506208e+00 1.710891825496422e+00 9.78617e-12 2.46427e-11 3 -1.505598517469645e+00 -1.505598517465746e+00 3.89910e-12 1.01703e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.267311937679624e+00 1.267311937680983e+00 1.35936e-12 2.67399e-11 2 -1.305862302426108e+00 -1.305862302426152e+00 4.44089e-14 7.05036e-12 3 -1.103418738299460e+00 -1.103418738298813e+00 6.47038e-13 1.43545e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 4.322871337038893e-02 4.322871336828403e-02 2.10490e-12 6.41689e-12 2 -1.501603221641709e+00 -1.501603221645508e+00 3.79830e-12 1.75799e-11 3 2.933245721661612e+00 2.933245721665016e+00 3.40350e-12 2.35070e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 1.438617740309106e+00 1.438617740312828e+00 3.72191e-12 1.99294e-11 2 9.354617564464980e-01 9.354617564469196e-01 4.21663e-13 1.53632e-11 3 2.893412979309905e+00 2.893412979312899e+00 2.99405e-12 5.09464e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 1.386371172440951e+00 1.386371172441581e+00 6.30385e-13 2.17870e-11 2 2.340906990875920e+00 2.340906990874700e+00 1.22036e-12 6.55609e-12 3 -1.558278632083699e+00 -1.558278632082011e+00 1.68798e-12 3.08709e-12 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.691038578106279e-01 1.691038578092346e-01 1.39325e-12 6.03337e-12 2 -1.389569464649900e+00 -1.389569464645248e+00 4.65228e-12 1.27968e-10 * 3 -6.302984497017043e-01 -6.302984496930277e-01 8.67661e-12 1.57477e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.62929e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.62929e-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 2.62929e-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.