!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 Supported species : Ni Zr 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 = Ni | a0 = 3.51812076569 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.207008692797820e-01 2.207008695065886e-01 2.26807e-10 7.19238e-10 2 -1.333127188058253e-01 -1.333127186366707e-01 1.69155e-10 3.34028e-10 3 -5.160623153460420e-01 -5.160623153342515e-01 1.17905e-11 1.89572e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.729138777344374e-01 -5.729138777396803e-01 5.24292e-12 1.32465e-10 2 1.227331092022116e+00 1.227331091997460e+00 2.46561e-11 8.02449e-10 3 8.668566400698876e-01 8.668566400520654e-01 1.78222e-11 5.94629e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.895504182567496e-01 6.895504179632622e-01 2.93487e-10 2.01718e-09 2 9.584369055257257e-01 9.584369056072507e-01 8.15250e-11 5.54685e-10 3 1.366574046919471e+00 1.366574046920433e+00 9.62785e-13 4.09605e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 8.598981676658277e-01 8.598981676659734e-01 1.45661e-13 9.07461e-10 2 2.692102841507228e-01 2.692102841055150e-01 4.52078e-11 1.08183e-09 3 1.174608915969106e+00 1.174608916156130e+00 1.87023e-10 7.10639e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.419920368092771e-01 5.419920366212521e-01 1.88025e-10 8.85501e-10 2 3.842273164064953e-02 3.842273157092848e-02 6.97210e-11 4.90484e-10 3 -6.860579378151596e-02 -6.860579371483046e-02 6.66855e-11 1.13582e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.116635616280617e+00 -1.116635616280344e+00 2.73559e-13 5.41603e-10 2 8.399391965382214e-01 8.399391959519521e-01 5.86269e-10 1.05580e-09 3 1.053641818371272e+00 1.053641818452629e+00 8.13567e-11 9.95744e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.508369826753791e+00 1.508369826584079e+00 1.69712e-10 4.88143e-09 * 2 -2.739109895081788e+00 -2.739109894743385e+00 3.38403e-10 1.80675e-09 3 -3.363717628366830e+00 -3.363717628342710e+00 2.41198e-11 1.42406e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.738756902289851e+00 -2.738756902163047e+00 1.26803e-10 7.87839e-10 2 -6.339600096993883e-01 -6.339600127896948e-01 3.09031e-09 1.26134e-09 3 -8.559637746398975e-01 -8.559637744348894e-01 2.05008e-10 5.34848e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.021280621017153e-01 -2.021280621083272e-01 6.61193e-12 1.30923e-09 2 -2.954488543162846e+00 -2.954488542980894e+00 1.81951e-10 1.51075e-08 * 3 -3.353864869916463e+00 -3.353864869931884e+00 1.54210e-11 4.75643e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.955372737879550e-01 -7.955372738935873e-01 1.05632e-10 1.11478e-09 2 3.182078354256745e-01 3.182078354573535e-01 3.16790e-11 5.81073e-10 3 -9.797205804468053e-01 -9.797205803974595e-01 4.93459e-11 1.81943e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.208516325498105e+00 2.208516325012497e+00 4.85608e-10 2.99731e-09 2 -1.536014402978871e+00 -1.536014403103119e+00 1.24248e-10 1.00523e-09 3 1.153741625702033e+00 1.153741625680673e+00 2.13596e-11 9.70706e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.222787718564405e-02 -5.222787736098587e-02 1.75342e-10 1.21866e-09 2 3.347095209380630e+00 3.347095209817638e+00 4.37008e-10 4.26637e-10 3 2.778699721445676e+00 2.778699721737472e+00 2.91796e-10 1.77078e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.950142814760492e+00 -1.950142814830185e+00 6.96929e-11 1.40145e-09 2 -2.175239103982889e+00 -2.175239103830366e+00 1.52522e-10 1.19327e-09 3 -3.107303070187975e+00 -3.107303070198344e+00 1.03690e-11 6.31319e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.178007267604441e-02 -1.178007262046567e-02 5.55787e-11 3.75360e-10 2 7.557979120029131e-01 7.557979120029510e-01 3.78586e-14 3.17075e-10 3 -9.439853169030965e-02 -9.439853178502483e-02 9.47152e-11 6.75921e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.267721499665545e+00 3.267721499645190e+00 2.03553e-11 9.34723e-10 2 -8.564913031040792e-01 -8.564913025084021e-01 5.95677e-10 6.72037e-10 3 2.204584569820488e+00 2.204584569732858e+00 8.76303e-11 9.35838e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.562982122022763e-01 9.562982122304537e-01 2.81775e-11 3.17011e-09 2 1.695049298800103e+00 1.695049298889794e+00 8.96909e-11 6.86893e-10 3 1.421521828177281e+00 1.421521828798051e+00 6.20770e-10 8.78684e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.517833819210431e-01 -7.517833819728003e-01 5.17572e-11 5.01661e-10 2 2.899856251053965e-01 2.899856249261713e-01 1.79225e-10 2.98972e-10 3 -1.245917413726057e+00 -1.245917413711099e+00 1.49576e-11 3.28474e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.555886950459559e-03 -5.555886874480912e-03 7.59786e-11 7.90260e-10 2 1.983954461846480e+00 1.983954461904004e+00 5.75235e-11 1.06031e-09 3 -2.694649818398902e+00 -2.694649818609979e+00 2.11077e-10 1.24797e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.531332792211205e-01 8.531332791209419e-01 1.00179e-10 3.10013e-10 2 -1.096596102569790e+00 -1.096596102316904e+00 2.52886e-10 1.64678e-09 3 1.019379695630772e+00 1.019379695626908e+00 3.86335e-12 1.49788e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.570035549425938e-01 5.570035550563425e-01 1.13749e-10 4.69230e-10 2 1.017354179307295e+00 1.017354179366052e+00 5.87572e-11 4.68265e-10 3 -3.315033660357078e-01 -3.315033660443841e-01 8.67623e-12 1.38635e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.669478216121209e+00 -2.669478215979306e+00 1.41903e-10 2.55495e-09 2 -1.689276752077378e-01 -1.689276753097818e-01 1.02044e-10 4.18604e-10 3 1.545024925102120e+00 1.545024925158047e+00 5.59277e-11 1.90891e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 8.314673228253611e-01 8.314673227864370e-01 3.89241e-11 5.41421e-10 2 3.187907246831400e+00 3.187907246780311e+00 5.10889e-11 7.50440e-10 3 2.019800753325460e+00 2.019800753659864e+00 3.34404e-10 8.14683e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.262109759632725e-01 -5.262109756954632e-01 2.67809e-10 4.83191e-10 2 4.723060270273726e-01 4.723060268260134e-01 2.01359e-10 3.27799e-10 3 3.505367285159521e-02 3.505367286664382e-02 1.50486e-11 5.68815e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.513561776843000e+00 1.513561776886355e+00 4.33547e-11 4.44073e-09 * 2 7.391343653539775e-01 7.391343653157841e-01 3.81933e-11 7.20334e-09 * 3 -1.836857838357783e-01 -1.836857837413683e-01 9.44100e-11 2.03416e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.714493150409247e-01 -4.714493150959451e-01 5.50204e-11 1.77037e-09 2 -1.533926577954618e+00 -1.533926577929752e+00 2.48652e-11 2.24524e-10 3 7.350835932801959e-01 7.350835933127688e-01 3.25729e-11 5.83380e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -7.180742964195711e-01 -7.180742963411885e-01 7.83826e-11 7.51123e-10 2 6.240051690224712e-01 6.240051691641848e-01 1.41714e-10 3.00673e-10 3 -1.099301552070495e+00 -1.099301551972749e+00 9.77460e-11 1.92408e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.797289061346258e+00 1.797289062148741e+00 8.02483e-10 3.52591e-09 * 2 -3.919847983776247e+00 -3.919847983504948e+00 2.71298e-10 6.07397e-10 3 5.579197732867697e-02 5.579197726013355e-02 6.85434e-11 7.53666e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.068078309067326e+00 -2.068078309096871e+00 2.95444e-11 1.27484e-08 * 2 2.157244708818327e+00 2.157244709050158e+00 2.31831e-10 6.27968e-10 3 -2.444566794463527e-01 -2.444566792817118e-01 1.64641e-10 3.64105e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.602561711034586e+00 -1.602561711082391e+00 4.78049e-11 8.09041e-10 2 -1.249858412811768e+00 -1.249858412746625e+00 6.51437e-11 2.45080e-10 3 6.860404825402798e-01 6.860404824311485e-01 1.09131e-10 3.94021e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.591326965436184e-01 -9.591326961875256e-01 3.56093e-10 7.64956e-10 2 4.061414744503919e-01 4.061414746611696e-01 2.10778e-10 4.87208e-10 3 -1.026512779896450e+00 -1.026512780092586e+00 1.96136e-10 1.47275e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.637004373052111e-01 6.637004373001558e-01 5.05529e-12 2.40723e-09 2 -1.985297820091920e+00 -1.985297820355754e+00 2.63834e-10 7.06017e-10 3 9.408141698994209e-01 9.408141702232041e-01 3.23783e-10 7.67109e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.432444972638688e-01 7.432444972400949e-01 2.37739e-11 6.11176e-10 2 6.555468259778982e-01 6.555468261216596e-01 1.43761e-10 2.80883e-10 3 1.084455213518443e-01 1.084455215756376e-01 2.23793e-10 7.92426e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.36753e-08 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 = Zr | a0 = 4.54452438354 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.172579266015779e+00 1.172579265955086e+00 6.06937e-11 4.48859e-10 2 1.026196688588871e+00 1.026196688598639e+00 9.76796e-12 5.02210e-10 3 1.049421147493281e+00 1.049421147490890e+00 2.39142e-12 2.98553e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 2.779483896456119e-01 2.779483895747478e-01 7.08641e-11 2.12988e-10 2 2.238180453778119e-02 2.238180456021127e-02 2.24301e-11 1.15768e-10 3 1.011500014746684e+00 1.011500014673691e+00 7.29929e-11 5.15723e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.069775503502981e+00 -1.069775503734417e+00 2.31436e-10 2.03242e-09 2 7.392053951911777e-01 7.392053952821419e-01 9.09642e-11 4.56206e-10 3 -2.986104121299278e-01 -2.986104121009654e-01 2.89623e-11 6.56588e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 3.508502267858796e-01 3.508502266536591e-01 1.32221e-10 2.71512e-09 2 4.934505824264351e-01 4.934505824534852e-01 2.70500e-11 7.80234e-10 3 -6.905905840351498e-01 -6.905905839319204e-01 1.03229e-10 1.26853e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.180540227534800e-01 -3.180540229527062e-01 1.99226e-10 1.31851e-10 2 -2.042769429187511e-01 -2.042769425476457e-01 3.71105e-10 1.23314e-09 3 -7.309589039412062e-01 -7.309589040517663e-01 1.10560e-10 3.49383e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.457688213978583e-01 1.457688214122993e-01 1.44410e-11 1.34214e-10 2 5.075068927874807e-01 5.075068927810997e-01 6.38101e-12 2.00605e-09 3 -4.900305228709250e-01 -4.900305232193232e-01 3.48398e-10 5.67527e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 6.730038729580954e-01 6.730038730874865e-01 1.29391e-10 3.72322e-10 2 -7.402167535403792e-01 -7.402167534617666e-01 7.86126e-11 3.40721e-10 3 9.801283228539555e-01 9.801283231281228e-01 2.74167e-10 4.66648e-09 * ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.846504947219904e+00 -1.846504947233605e+00 1.37013e-11 1.72513e-09 2 8.462091203494116e-01 8.462091204474166e-01 9.80049e-11 3.62049e-09 * 3 9.783468733564008e-01 9.783468746410746e-01 1.28467e-09 1.24686e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 9.492011675740282e-01 9.492011674822802e-01 9.17479e-11 5.14999e-10 2 1.460114805240486e-01 1.460114803970181e-01 1.27031e-10 8.92519e-10 3 1.449760817731672e+00 1.449760817823613e+00 9.19416e-11 9.89293e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.384780891846484e-01 -1.384780893046423e-01 1.19994e-10 1.68182e-09 2 -8.608941949165987e-01 -8.608941949216282e-01 5.02953e-12 8.34857e-11 3 2.924406966218683e-01 2.924406969831516e-01 3.61283e-10 5.84000e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.193446282487219e+00 -1.193446282526778e+00 3.95588e-11 9.31775e-10 2 1.089306162061272e+00 1.089306161882456e+00 1.78815e-10 4.85219e-10 3 -8.614813070049417e-01 -8.614813068102776e-01 1.94664e-10 1.28026e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 1.272182358381592e+00 1.272182358541008e+00 1.59415e-10 1.32823e-09 2 -1.269716358263472e+00 -1.269716358125469e+00 1.38003e-10 1.94997e-10 3 1.736554171660379e-01 1.736554171934631e-01 2.74251e-11 1.56750e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -1.833378205650511e+00 -1.833378205803780e+00 1.53269e-10 2.97241e-10 2 -6.297804649887884e-01 -6.297804650450669e-01 5.62785e-11 6.90868e-10 3 -9.448714390682770e-01 -9.448714391391041e-01 7.08271e-11 3.75883e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 5.208872578806945e-01 5.208872576089031e-01 2.71791e-10 1.41462e-09 2 5.450612395799231e-01 5.450612395947719e-01 1.48488e-11 6.78498e-10 3 -2.642161418136185e-01 -2.642161415673695e-01 2.46249e-10 4.90583e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 8.168576810624243e-01 8.168576807326328e-01 3.29792e-10 2.37775e-10 2 -2.798018325858724e-01 -2.798018325325484e-01 5.33241e-11 5.28019e-10 3 9.558807094521046e-01 9.558807092000998e-01 2.52005e-10 6.64670e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -6.036877819386383e-01 -6.036877819964600e-01 5.78217e-11 5.41767e-10 2 -2.323410520116288e-01 -2.323410521596369e-01 1.48008e-10 3.13612e-10 3 1.122251665127568e+00 1.122251665350669e+00 2.23101e-10 3.27758e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 5.321453903338992e-01 5.321453903942629e-01 6.03637e-11 1.16959e-09 2 -4.584581785471645e-01 -4.584581786208958e-01 7.37313e-11 3.10947e-10 3 -7.533624129836113e-01 -7.533624129992961e-01 1.56848e-11 4.80773e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.754140587119230e-02 6.754140630580084e-02 4.34609e-10 2.14812e-09 2 -1.877498120854366e+00 -1.877498120742921e+00 1.11445e-10 8.12368e-10 3 1.076667633707611e-01 1.076667633794327e-01 8.67156e-12 2.96283e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 5.776592988167780e-01 5.776592988970679e-01 8.02899e-11 1.69678e-10 2 2.649753295016060e-01 2.649753295983895e-01 9.67835e-11 4.06070e-10 3 -7.176646013478898e-01 -7.176646015653914e-01 2.17502e-10 6.27182e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.608611092925103e-01 -2.608611093203375e-01 2.78272e-11 5.57665e-10 2 9.895493062208868e-01 9.895493065805686e-01 3.59682e-10 1.02303e-10 3 4.341395082541161e-01 4.341395081725422e-01 8.15740e-11 6.06900e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -5.792509835926448e-01 -5.792509836360099e-01 4.33651e-11 4.02644e-10 2 -5.126659362011924e-02 -5.126659388068303e-02 2.60564e-10 4.62032e-10 3 -4.225662097570088e-01 -4.225662095775993e-01 1.79409e-10 2.70410e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 8.610123315471722e-02 8.610123318384487e-02 2.91276e-11 4.32764e-10 2 -3.738939014238871e-01 -3.738939013760102e-01 4.78769e-11 4.68848e-10 3 5.149193126549592e-01 5.149193126100181e-01 4.49411e-11 2.79608e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 2.138563074573565e-01 2.138563074877778e-01 3.04213e-11 1.81459e-09 2 4.330227854504781e-01 4.330227854166876e-01 3.37904e-11 2.60884e-10 3 -1.082088292717504e-01 -1.082088293277197e-01 5.59694e-11 4.61977e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -5.506437246012027e-01 -5.506437244490444e-01 1.52158e-10 2.66987e-10 2 7.307365135765342e-01 7.307365136052265e-01 2.86923e-11 1.12015e-09 3 -7.744088039398062e-02 -7.744088050367992e-02 1.09699e-10 8.70848e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -7.369030708850626e-01 -7.369030707005971e-01 1.84465e-10 5.73590e-10 2 -5.104502159956336e-01 -5.104502154944994e-01 5.01134e-10 1.20684e-09 3 -9.669575644621025e-01 -9.669575644863315e-01 2.42291e-11 4.12017e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.470510548246528e-01 1.470510548631187e-01 3.84659e-11 1.09409e-09 2 -7.659769428001849e-02 -7.659769426567117e-02 1.43473e-11 1.95192e-08 * 3 -6.085962687452517e-01 -6.085962688488730e-01 1.03621e-10 2.02645e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.880186876942971e-01 6.880186877451628e-01 5.08658e-11 2.02857e-09 2 5.144222027883973e-01 5.144222027916758e-01 3.27849e-12 1.00106e-09 3 1.073364276249519e+00 1.073364275952429e+00 2.97090e-10 3.50358e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.008276103963690e+00 1.008276104017343e+00 5.36535e-11 4.82367e-10 2 -6.058696706345065e-01 -6.058696705662869e-01 6.82195e-11 5.26445e-10 3 -7.562555980102142e-01 -7.562555981870042e-01 1.76790e-10 3.90206e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.311401762553918e+00 1.311401762826285e+00 2.72367e-10 3.12924e-10 2 1.201271573428141e+00 1.201271573325957e+00 1.02184e-10 5.14172e-10 3 -1.635050376443681e-01 -1.635050376452017e-01 8.33611e-13 9.53163e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -9.241282471522876e-01 -9.241282471054716e-01 4.68160e-11 3.72299e-10 2 -4.586347142579364e-01 -4.586347139447572e-01 3.13179e-10 3.94029e-10 3 7.258227774186891e-01 7.258227775876823e-01 1.68993e-10 3.32081e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -8.635691616247827e-01 -8.635691606334497e-01 9.91333e-10 3.71501e-10 2 3.534683857664808e-01 3.534683855653639e-01 2.01117e-10 3.59692e-10 3 -9.451039185610712e-01 -9.451039183541741e-01 2.06897e-10 1.13227e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 1.073508435134052e-01 1.073508433566753e-01 1.56730e-10 2.50322e-10 2 -1.273078773939803e+00 -1.273078774092471e+00 1.52668e-10 2.37439e-10 3 -1.068877670456321e+00 -1.068877670638519e+00 1.82198e-10 2.76380e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.43470e-09 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 = Ni Zr | a0 = 4.03620363916 | (Configuration in file "config-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 6.076982592419833e-01 6.076982592233751e-01 1.86082e-11 1.97903e-09 2 4.583731790121105e-01 4.583731790244642e-01 1.23537e-11 3.95310e-10 3 2.428001916161051e-01 2.428001919204588e-01 3.04354e-10 8.62979e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -9.196279621722067e-01 -9.196279621611099e-01 1.10968e-11 2.58768e-09 2 3.246461106412146e-01 3.246461101686280e-01 4.72587e-10 2.13216e-09 3 -2.589347324950983e+00 -2.589347324993923e+00 4.29408e-11 4.24583e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.564204619265419e+00 -1.564204618981839e+00 2.83580e-10 3.19148e-09 2 -2.076035819703873e+00 -2.076035819515690e+00 1.88183e-10 1.58374e-09 3 -8.833745061015936e-01 -8.833745062163916e-01 1.14798e-10 5.89808e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.715795385124773e-01 1.715795385492260e-01 3.67487e-11 1.08372e-09 2 5.657396306107096e-01 5.657396307944726e-01 1.83763e-10 4.47308e-10 3 6.179359771901218e-01 6.179359770940481e-01 9.60737e-11 2.47426e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 7.887379562546284e-03 7.887379675518967e-03 1.12973e-10 1.80915e-10 2 3.195852914863853e-01 3.195852915444307e-01 5.80454e-11 3.02168e-09 3 7.634549421214185e-01 7.634549421018749e-01 1.95436e-11 1.13450e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.296273053368825e-01 1.296273051847425e-01 1.52140e-10 6.94115e-10 2 -6.145563692419325e-01 -6.145563694064798e-01 1.64547e-10 1.22566e-09 3 -1.693803294260428e+00 -1.693803294702945e+00 4.42517e-10 1.73328e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.679295697638466e-01 -5.679295701786565e-01 4.14810e-10 8.71551e-09 * 2 3.142689794792513e-01 3.142689792320762e-01 2.47175e-10 5.56475e-10 3 1.013533211402537e-01 1.013533211579955e-01 1.77418e-11 2.01596e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 9.221505250628809e-01 9.221505242223881e-01 8.40493e-10 3.15477e-09 2 -8.021890453311170e-01 -8.021890450954680e-01 2.35649e-10 7.26197e-10 3 1.035054455498748e+00 1.035054455783746e+00 2.84998e-10 2.85916e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.107079239030166e+00 1.107079238973673e+00 5.64937e-11 7.48920e-10 2 -1.970242669557595e-01 -1.970242671091329e-01 1.53373e-10 7.50062e-10 3 1.001286100932998e+00 1.001286101013170e+00 8.01716e-11 7.38604e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.140406934777157e-01 -7.140406932774336e-01 2.00282e-10 2.69994e-10 2 -4.312102303122972e-01 -4.312102303324532e-01 2.01560e-11 4.75389e-10 3 3.312911885062940e-02 3.312911890171157e-02 5.10822e-11 3.56433e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -2.837194899631461e+00 -2.837194899247641e+00 3.83820e-10 2.26255e-09 2 6.627112164888189e-01 6.627112166196211e-01 1.30802e-10 6.27037e-09 3 -9.126385996640926e-01 -9.126385996549320e-01 9.16056e-12 9.52147e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 9.448062170665124e-01 9.448062170864645e-01 1.99522e-11 3.50802e-10 2 -7.830396240802203e-01 -7.830396238768539e-01 2.03366e-10 1.61285e-09 3 3.228881601972169e-01 3.228881601339503e-01 6.32666e-11 2.97599e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.905920120284624e-01 2.905920118407133e-01 1.87749e-10 1.06142e-09 2 -6.681789670990621e-01 -6.681789671877213e-01 8.86592e-11 9.94914e-10 3 -8.161458989668346e-01 -8.161458988891694e-01 7.76652e-11 1.18122e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.080667072246716e-01 -6.080667073882753e-01 1.63604e-10 5.58300e-10 2 -8.757347969020189e-01 -8.757347968858322e-01 1.61867e-11 2.92854e-10 3 1.088207959077183e+00 1.088207959092620e+00 1.54368e-11 1.79467e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 8.122320327217031e-01 8.122320329760652e-01 2.54362e-10 2.07217e-09 2 1.708553935293935e+00 1.708553935378947e+00 8.50116e-11 9.23354e-09 * 3 9.687657867547076e-01 9.687657862958073e-01 4.58900e-10 2.12399e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.413016157610908e+00 1.413016157752645e+00 1.41737e-10 1.86781e-08 * 2 7.272401645318566e-01 7.272401646446023e-01 1.12746e-10 1.67066e-09 3 6.748997623775144e-01 6.748997623456052e-01 3.19091e-11 1.81615e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.200579523353613e-01 -3.200579521101710e-01 2.25190e-10 3.87404e-10 2 -2.872421817318558e-02 -2.872421816291312e-02 1.02725e-11 1.78929e-08 * 3 -1.081873685922444e+00 -1.081873685722887e+00 1.99557e-10 3.18240e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -2.118516346618981e-01 -2.118516347508159e-01 8.89178e-11 2.21278e-09 2 6.827866933220924e-01 6.827866934726633e-01 1.50571e-10 3.68915e-09 3 7.887311626839417e-01 7.887311624278422e-01 2.56099e-10 3.04596e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.202860804878079e-01 6.202860805625967e-01 7.47888e-11 2.91008e-09 2 2.737718997957090e-01 2.737718997345253e-01 6.11837e-11 8.53130e-10 3 3.783273229468967e-01 3.783273228950328e-01 5.18640e-11 1.79681e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 3.786260237876470e-02 3.786260224528844e-02 1.33476e-10 6.66537e-10 2 1.606147455768502e-01 1.606147456402216e-01 6.33714e-11 1.66003e-10 3 5.504586581382356e-01 5.504586582662705e-01 1.28035e-10 5.31549e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 1.433286822702943e+00 1.433286822913457e+00 2.10514e-10 7.14180e-10 2 -2.061281619844823e-01 -2.061281619907894e-01 6.30715e-12 1.74115e-09 3 1.258038922474439e+00 1.258038922587978e+00 1.13538e-10 2.06026e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -4.129423818190092e-01 -4.129423818605819e-01 4.15727e-11 1.00048e-09 2 3.605164890936793e-01 3.605164890036150e-01 9.00643e-11 7.02840e-10 3 3.485874057850716e-01 3.485874053682900e-01 4.16782e-10 8.01130e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -6.917804093569676e-01 -6.917804091658597e-01 1.91108e-10 4.87173e-10 2 1.140803578660535e+00 1.140803578760933e+00 1.00398e-10 3.02755e-09 3 -5.549888613802750e-01 -5.549888608660392e-01 5.14236e-10 4.96271e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 3.412677171779951e-01 3.412677169012219e-01 2.76773e-10 2.41317e-09 2 -2.727799895852714e-01 -2.727799896710424e-01 8.57710e-11 2.30755e-09 3 -5.452052629892910e-01 -5.452052635283009e-01 5.39010e-10 4.03414e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -5.333366516884088e-01 -5.333366516976608e-01 9.25193e-12 1.14364e-09 2 -3.249815856824907e-01 -3.249815856337724e-01 4.87184e-11 1.27006e-10 3 -1.664334088853769e+00 -1.664334088739646e+00 1.14124e-10 1.36450e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -7.519048725110997e-01 -7.519048721021988e-01 4.08901e-10 2.04800e-09 2 1.884553327505276e+00 1.884553328040764e+00 5.35488e-10 1.10511e-10 3 -9.290474263934779e-01 -9.290474263650602e-01 2.84177e-11 1.11731e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.044682455185960e-01 2.044682453425697e-01 1.76026e-10 1.58086e-09 2 -5.119103779414276e-01 -5.119103780266009e-01 8.51733e-11 1.45626e-09 3 1.763438211861849e-01 1.763438211889561e-01 2.77126e-12 1.05428e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -6.483923552101985e-02 -6.483923544713022e-02 7.38896e-11 7.40528e-10 2 4.359673264248581e-01 4.359673265114442e-01 8.65861e-11 1.15948e-09 3 7.917653435168327e-01 7.917653436417451e-01 1.24912e-10 6.44538e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.165580382620392e+00 1.165580382577356e+00 4.30360e-11 6.76290e-10 2 -1.821412655193922e+00 -1.821412656254396e+00 1.06047e-09 2.17866e-09 3 -7.330885636205309e-02 -7.330885597301971e-02 3.89033e-10 2.73881e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.625384389330910e-01 1.625384389312698e-01 1.82115e-12 6.97987e-10 2 4.353948635006297e-01 4.353948630727022e-01 4.27928e-10 2.30155e-09 3 -1.162111478203564e+00 -1.162111478196868e+00 6.69642e-12 1.05898e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 6.277172737890810e-01 6.277172740530997e-01 2.64019e-10 6.00300e-09 2 -1.533176028201950e+00 -1.533176028259039e+00 5.70890e-11 5.53178e-10 3 -2.415109834369245e-01 -2.415109836381111e-01 2.01187e-10 1.47200e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -8.018986403541081e-01 -8.018986403093388e-01 4.47693e-11 6.94111e-10 2 6.915547049650981e-01 6.915547050586925e-01 9.35945e-11 8.63238e-10 3 2.005661854997231e+00 2.005661854955345e+00 4.18856e-11 6.29095e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.43232e-08 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.43232e-08 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.43232e-08 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.