!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Bonny_Pasianot_FeNi__MO_267721408934_004 Supported species : Fe 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 = Fe | a0 = 3.65836486816 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.094310959122861e-01 2.094310959424044e-01 3.01183e-11 4.65973e-10 2 -5.928593305430106e-02 -5.928593308734215e-02 3.30411e-11 1.57897e-10 3 -3.179914321552113e-01 -3.179914321874753e-01 3.22641e-11 3.40024e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.301335779937165e-01 -5.301335779469798e-01 4.67367e-11 3.46934e-10 2 6.236884193200251e-01 6.236884193419879e-01 2.19629e-11 3.60601e-10 3 6.957973361039737e-01 6.957973360915433e-01 1.24304e-11 1.02394e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.791660866652455e-01 5.791660866400703e-01 2.51752e-11 3.63365e-10 2 7.505062232658326e-01 7.505062232556089e-01 1.02237e-11 3.12233e-10 3 8.749229158779028e-01 8.749229158616115e-01 1.62913e-11 4.90412e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.619249702168361e-01 7.619249701947822e-01 2.20539e-11 1.02696e-09 2 4.006754795594635e-01 4.006754795505009e-01 8.96266e-12 2.87134e-10 3 6.682444553426626e-01 6.682444553442074e-01 1.54476e-12 5.67408e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.833621424221396e-01 2.833621423250824e-01 9.70572e-11 1.00632e-09 2 2.103266478807992e-01 2.103266479140007e-01 3.32015e-11 2.68879e-10 3 -7.888870862711547e-02 -7.888870854961036e-02 7.75051e-11 2.14556e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.561910988620676e-01 -7.561910989000915e-01 3.80239e-11 1.50210e-09 2 3.777418620855968e-01 3.777418622368932e-01 1.51296e-10 2.04099e-10 3 7.455768802868384e-01 7.455768800150584e-01 2.71780e-10 4.76599e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.300584713246465e+00 1.300584713292601e+00 4.61364e-11 6.21802e-10 2 -2.166377155382218e+00 -2.166377155372864e+00 9.35385e-12 3.66204e-10 3 -2.954975434046226e+00 -2.954975434083695e+00 3.74691e-11 7.66772e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.154462938625562e+00 -2.154462938556847e+00 6.87157e-11 7.17656e-10 2 -3.930982653283152e-01 -3.930982653234417e-01 4.87355e-12 1.90686e-10 3 -6.063475247149350e-01 -6.063475245270369e-01 1.87898e-10 1.08574e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.912806374923366e-01 1.912806374259120e-01 6.64246e-11 4.85824e-10 2 -1.943821184405605e+00 -1.943821184435128e+00 2.95233e-11 3.81837e-10 3 -1.559337128356265e+00 -1.559337128344733e+00 1.15323e-11 1.25753e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.787182086411140e-01 -9.787182089067783e-01 2.65664e-10 9.86750e-10 2 9.497213744083445e-01 9.497213747894592e-01 3.81115e-10 2.58401e-10 3 -1.227278285734233e+00 -1.227278285660941e+00 7.32916e-11 3.41205e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.795495347051359e-01 -4.795495347221908e-01 1.70549e-11 1.50320e-09 2 -1.625296611277669e+00 -1.625296611481949e+00 2.04280e-10 8.06268e-11 3 1.279105686181954e+00 1.279105686417213e+00 2.35259e-10 2.54898e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.026110627026014e-01 3.026110628696345e-01 1.67033e-10 6.34297e-10 2 1.730425375354828e+00 1.730425375383162e+00 2.83338e-11 7.36726e-10 3 1.647724832129806e+00 1.647724832229522e+00 9.97165e-11 4.30934e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.657565785638639e-01 -8.657565787837082e-01 2.19844e-10 3.11604e-09 * 2 -1.869594734458805e+00 -1.869594734441622e+00 1.71827e-11 7.95245e-10 3 -2.772140174521555e+00 -2.772140174425014e+00 9.65414e-11 1.74971e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 6.528646552751784e-02 6.528646560346135e-02 7.59435e-11 4.72259e-10 2 4.935939027118678e-01 4.935939027754137e-01 6.35459e-11 6.98564e-10 3 9.387100496264789e-04 9.387100571089919e-04 7.48251e-12 1.64540e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.547542075199919e+00 2.547542075228062e+00 2.81424e-11 6.90679e-10 2 -1.036240552714387e+00 -1.036240552617261e+00 9.71261e-11 3.29485e-10 3 8.452911054509553e-01 8.452911054728370e-01 2.18817e-11 8.42643e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.524451503439151e-01 8.524451504068531e-01 6.29380e-11 1.98195e-10 2 1.803585479969147e+00 1.803585479856163e+00 1.12984e-10 6.83978e-09 * 3 1.104342407475676e+00 1.104342407569857e+00 9.41816e-11 2.07280e-08 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.126711184709584e-01 4.126711184560151e-01 1.49434e-11 4.19879e-10 2 2.603660349219823e-01 2.603660349303170e-01 8.33467e-12 2.74062e-10 3 -2.035627982760623e-01 -2.035627982688417e-01 7.22059e-12 1.38349e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.091992868212165e-01 5.091992867773567e-01 4.38598e-11 3.10022e-10 2 4.936656906286695e-01 4.936656906316414e-01 2.97190e-12 1.94265e-10 3 -7.663154443084803e-01 -7.663154443286913e-01 2.02109e-11 3.38731e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.539747070915593e-01 2.539747071623487e-01 7.07893e-11 6.99266e-10 2 3.785853575253993e-01 3.785853575371529e-01 1.17537e-11 3.83604e-10 3 -4.767004799700645e-01 -4.767004799516656e-01 1.83989e-11 3.70089e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.891988947969309e-01 3.891988946752741e-01 1.21657e-10 8.30999e-11 2 5.932965378085019e-01 5.932965378238945e-01 1.53926e-11 1.79998e-10 3 -4.808308462932520e-01 -4.808308462914077e-01 1.84430e-12 3.08587e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.954180021967154e+00 -1.954180021994617e+00 2.74627e-11 1.99165e-10 2 6.987300914415356e-02 6.987300918345585e-02 3.93023e-11 2.02613e-10 3 1.652556362321817e+00 1.652556362347973e+00 2.61555e-11 5.68254e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.490979999151853e-01 2.490979998204472e-01 9.47381e-11 1.54239e-10 2 2.202786945129278e+00 2.202786945119142e+00 1.01359e-11 9.78109e-10 3 2.447929079813152e+00 2.447929079830509e+00 1.73568e-11 2.50473e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.142950088787053e-01 -6.142950090762266e-01 1.97521e-10 2.69329e-09 * 2 4.837639901688038e-01 4.837639901514071e-01 1.73966e-11 2.16033e-10 3 -4.283779256097942e-01 -4.283779258040930e-01 1.94299e-10 6.40114e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.482829867778725e-01 4.482829866689154e-01 1.08957e-10 7.23752e-09 * 2 1.282401296411259e-03 1.282401300328672e-03 3.91741e-12 4.89640e-10 3 -9.264219935246943e-01 -9.264219934754794e-01 4.92150e-11 1.01092e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.912027865668609e-01 -3.912027865522539e-01 1.46070e-11 4.70550e-10 2 -9.726171277282417e-01 -9.726171277376841e-01 9.44234e-12 2.13551e-10 3 1.824201557846479e-01 1.824201558315770e-01 4.69291e-11 5.77857e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.070743672646191e+00 -1.070743673005065e+00 3.58874e-10 4.75732e-09 * 2 9.358111207445535e-01 9.358111207140499e-01 3.05036e-11 8.50971e-10 3 -1.359617811904532e+00 -1.359617812462210e+00 5.57678e-10 2.09350e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.215261721831629e+00 1.215261721848987e+00 1.73586e-11 3.88300e-10 2 -3.089507902303458e+00 -3.089507902462723e+00 1.59265e-10 4.64977e-10 3 6.165294952107481e-01 6.165294954393318e-01 2.28584e-10 3.31093e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.205640043014470e+00 -1.205640042210074e+00 8.04396e-10 6.50318e-09 * 2 1.294365168260793e+00 1.294365168343153e+00 8.23603e-11 1.37613e-10 3 -2.299625513188245e-01 -2.299625512166577e-01 1.02167e-10 5.87139e-09 * ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.988395211541619e-01 -4.988395211133875e-01 4.07744e-11 3.44828e-10 2 -1.280727386404661e+00 -1.280727386251407e+00 1.53254e-10 1.93395e-09 3 8.251454116444870e-01 8.251454117236727e-01 7.91858e-11 3.16430e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.477169219926272e-02 -1.477169218204205e-02 1.72207e-11 1.84419e-10 2 7.545508385560202e-01 7.545508385483275e-01 7.69274e-12 1.18332e-10 3 3.272350204604916e-01 3.272350204504539e-01 1.00377e-11 1.23721e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.218807856436380e-01 1.218807856963656e-01 5.27277e-11 3.40529e-10 2 -9.309289046730811e-01 -9.309289047352479e-01 6.21668e-11 1.94184e-10 3 -2.430413515624786e-01 -2.430413514912998e-01 7.11788e-11 2.14797e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.212827827400140e-01 8.212827828901125e-01 1.50098e-10 1.67544e-10 2 5.588838989902698e-01 5.588838989389255e-01 5.13443e-11 1.75588e-10 3 7.180300367889861e-01 7.180300367601892e-01 2.87970e-11 4.64730e-09 * ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 7.97106e-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. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.52000141144 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.429989423058976e-01 2.429989400200346e-01 2.28586e-09 8.21560e-09 2 -3.569208584070216e-01 -3.569208580474197e-01 3.59602e-10 2.49869e-09 3 7.968998458221038e-02 7.968998354650730e-02 1.03570e-09 9.09822e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.472442212793139e-01 -8.472442209238896e-01 3.55424e-10 4.80609e-09 2 1.636554797828875e+00 1.636554796293072e+00 1.53580e-09 9.93886e-09 3 1.295980901460212e+00 1.295980901510470e+00 5.02576e-11 1.34580e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -8.075499752351367e-01 -8.075499763238168e-01 1.08868e-09 2.86095e-09 2 6.461680542331917e-01 6.461680541686475e-01 6.45441e-11 4.35580e-09 3 -2.342022269890917e-01 -2.342022269857745e-01 3.31712e-12 4.61229e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.363102742219289e+00 1.363102742249348e+00 3.00588e-11 1.87897e-10 2 9.317930304054645e-01 9.317930315795185e-01 1.17405e-09 5.79748e-09 3 9.149092921769066e-01 9.149092930871459e-01 9.10239e-10 1.27307e-08 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.399411289625192e-01 2.399411290467838e-01 8.42645e-11 5.36944e-09 2 -3.826702898865679e-01 -3.826702907308733e-01 8.44305e-10 6.98876e-09 3 9.928014778644151e-01 9.928014778849108e-01 2.04957e-11 1.54689e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.468819611234877e-01 -8.468819611527029e-01 2.92152e-11 1.90958e-10 2 2.670003341947023e+00 2.670003341794267e+00 1.52756e-10 1.62451e-09 3 -1.056117090359977e+00 -1.056117090268053e+00 9.19242e-11 1.00742e-07 * ----------------------------------------------------------------------------------------------------- 7 Ni 1 -8.550938686672581e-01 -8.550938682689284e-01 3.98330e-10 3.34508e-09 2 -1.215597443112994e+00 -1.215597443348237e+00 2.35243e-10 3.52558e-10 3 2.388652795644183e+00 2.388652795639623e+00 4.56035e-12 2.70581e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.355645121468972e+00 -1.355645121723143e+00 2.54172e-10 2.83135e-09 2 4.974387368572287e+00 4.974387369671782e+00 1.09950e-09 1.64309e-08 3 -7.284033443810917e+00 -7.284033442659763e+00 1.15115e-09 2.20113e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 4.125061853770399e-01 4.125061856504923e-01 2.73452e-10 1.35694e-08 2 -1.081430521891068e+00 -1.081430521940864e+00 4.97966e-11 3.96422e-08 * 3 9.043959627451158e-01 9.043959626071579e-01 1.37958e-10 3.37171e-08 * ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.612940019486141e+00 1.612940019678578e+00 1.92437e-10 4.34205e-09 2 -5.248327167264953e-01 -5.248327160088671e-01 7.17628e-10 2.59940e-09 3 1.883550413524419e-01 1.883550414076668e-01 5.52249e-11 2.71883e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.139123969011324e+00 1.139123967987612e+00 1.02371e-09 3.69109e-09 2 -1.156094364978910e+00 -1.156094365177148e+00 1.98238e-10 4.05436e-09 3 -2.018460637118989e-02 -2.018460772741004e-02 1.35622e-09 1.93991e-08 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.026173402909070e-01 -5.026173402986497e-01 7.74270e-12 1.03636e-09 2 7.634002698336879e-02 7.634002677276069e-02 2.10608e-10 2.22990e-09 3 1.389272965859886e+00 1.389272966232180e+00 3.72294e-10 2.13964e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.070162736414510e+00 -2.070162736510369e+00 9.58593e-11 3.63191e-09 2 -2.290123362972981e-01 -2.290123362033994e-01 9.38987e-11 3.90836e-08 * 3 -1.505513730052939e+00 -1.505513729617461e+00 4.35478e-10 2.48342e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.328940014053789e-01 -2.328940013852968e-01 2.00822e-11 1.95901e-09 2 -8.101942118674144e-01 -8.101942117530725e-01 1.14342e-10 3.27066e-09 3 2.948318629194721e-01 2.948318628287739e-01 9.06982e-11 3.73965e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.738962724047052e+00 3.738962723919944e+00 1.27108e-10 1.83211e-09 2 -1.088984937464875e+00 -1.088984937762606e+00 2.97731e-10 2.05519e-09 3 8.285618111174597e-01 8.285618096931445e-01 1.42432e-09 3.29688e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.517901216086396e+00 -2.517901216324698e+00 2.38301e-10 3.04243e-09 2 1.975580536666908e+00 1.975580537230914e+00 5.64005e-10 1.07178e-08 3 -9.255141553572740e-02 -9.255141666396645e-02 1.12824e-09 1.77987e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.357911407659496e+00 1.357911407661140e+00 1.64491e-12 3.44623e-09 2 1.520441414350687e+00 1.520441414369793e+00 1.91052e-11 1.63047e-09 3 -1.645286431919675e-01 -1.645286430729644e-01 1.19003e-10 1.68837e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.082658021859163e+00 -2.082658021849380e+00 9.78284e-12 6.36266e-09 2 -1.471811916386314e+00 -1.471811916503995e+00 1.17681e-10 3.61086e-09 3 -2.834391083411445e+00 -2.834391083195549e+00 2.15896e-10 2.19435e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.999515261758184e+00 -6.999515261706064e+00 5.21201e-11 2.15721e-09 2 -7.207637744158774e+00 -7.207637744177211e+00 1.84368e-11 4.17304e-08 * 3 1.201997213542343e+00 1.201997212649627e+00 8.92715e-10 4.75523e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 9.226153088908725e-01 9.226153091556122e-01 2.64740e-10 8.78154e-10 2 3.691661781493234e-01 3.691661781186737e-01 3.06496e-11 2.69118e-10 3 -1.075433961390551e+00 -1.075433961191251e+00 1.99300e-10 8.14399e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.288878344189528e-01 -6.288878342073675e-01 2.11585e-10 1.59095e-09 2 -8.186500706803381e+00 -8.186500706846976e+00 4.35953e-11 2.53577e-09 3 4.600309954947977e+00 4.600309955668556e+00 7.20579e-10 2.19938e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.879104144979901e+00 4.879104144275868e+00 7.04032e-10 3.34152e-07 * 2 -2.144280458621765e+00 -2.144280458476669e+00 1.45096e-10 6.44393e-10 3 -6.289443556982481e-01 -6.289443567827167e-01 1.08447e-09 2.22881e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.340507004273193e+00 -1.340507004305634e+00 3.24416e-11 2.69218e-09 2 1.215696333663359e+00 1.215696333767835e+00 1.04476e-10 5.60711e-09 3 -1.253288113717763e+00 -1.253288113671892e+00 4.58713e-11 1.02524e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 8.471208882823912e+00 8.471208883233167e+00 4.09255e-10 1.20914e-09 2 7.513412890752418e+00 7.513412890411610e+00 3.40808e-10 1.61271e-09 3 4.158378431023786e-01 4.158378435503068e-01 4.47928e-10 2.20411e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 9.294287946099941e-01 9.294287924596741e-01 2.15032e-09 8.03023e-09 2 -3.926603958280607e-01 -3.926603961151711e-01 2.87110e-10 2.08078e-09 3 -4.113960207700934e-01 -4.113960206983842e-01 7.17092e-11 8.20458e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.266718889735426e+00 -1.266718889694415e+00 4.10105e-11 7.96192e-08 * 2 -7.199076870981271e-01 -7.199076869518064e-01 1.46321e-10 2.79316e-09 3 -7.335144837676683e+00 -7.335144836694776e+00 9.81907e-10 1.87270e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.335858084794517e+00 -1.335858084440468e+00 3.54049e-10 4.80462e-08 * 2 2.106226620298515e-01 2.106226616345284e-01 3.95323e-10 2.66219e-09 3 6.334799426354142e-01 6.334799424621625e-01 1.73252e-10 7.53389e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.994218666797130e+00 -1.994218667068522e+00 2.71391e-10 1.27434e-09 2 -4.465995732787899e-01 -4.465995730394138e-01 2.39376e-10 3.90278e-09 3 1.968101571244110e+00 1.968101571178780e+00 6.53306e-11 4.15950e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.149791768887430e+00 -4.149791768852594e+00 3.48361e-11 8.25162e-09 2 2.986885525275291e+00 2.986885525078670e+00 1.96620e-10 6.28403e-09 3 4.654570296621848e-01 4.654570299374365e-01 2.75252e-10 1.81595e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.542655366790005e-01 -7.542655367394138e-01 6.04132e-11 1.86447e-09 2 -8.498034981720939e-01 -8.498034983757760e-01 2.03682e-10 1.77205e-09 3 -6.695603433574865e-03 -6.695603703217192e-03 2.69642e-10 6.90919e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.934097901177926e-01 2.934097899026570e-01 2.15136e-10 3.35480e-09 2 1.730503513806510e+00 1.730503514041531e+00 2.35021e-10 5.48304e-09 3 2.366824925430998e+00 2.366824925818906e+00 3.87908e-10 5.13986e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.985157470683127e+00 4.985157470606110e+00 7.70175e-11 1.23886e-09 2 -1.926160136846103e-01 -1.926160137794139e-01 9.48036e-11 5.56836e-10 3 2.972964556122462e+00 2.972964556115246e+00 7.21556e-12 8.95120e-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 = 30, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.02715e-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. MIXED STRUCTURE -- Species = Fe Ni | a0 = 3.42581919857 | (Configuration in file "config-FeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.713572821878354e-01 3.686294942579070e-01 2.72779e-03 4.12634e-09 2 8.071269460894679e-01 7.600588256503725e-01 4.70681e-02 3.38302e-10 3 4.235179879588201e-01 3.699298667467461e-01 5.35881e-02 1.32103e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.397170642345944e+00 -1.351268846664135e+00 4.59018e-02 8.86653e-10 2 -5.389249846069319e+00 -5.426502922278051e+00 3.72531e-02 1.39599e-08 3 -3.450801445798763e+00 -3.477364274518199e+00 2.65628e-02 3.54082e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.119068910386004e+00 1.169703288588318e+00 5.06344e-02 1.31763e-10 2 5.423065874903937e-01 5.330691776163744e-01 9.23741e-03 9.40543e-10 3 -5.048050451614642e-01 -5.419182340118174e-01 3.71132e-02 1.01946e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.922448299449813e+00 -2.907421622456355e+00 1.50267e-02 1.76508e-09 2 -5.957881683399126e+00 -5.909470138003216e+00 4.84115e-02 9.52832e-10 3 -3.462987205470977e+00 -3.420546357242381e+00 4.24408e-02 1.10070e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.414647319224684e+00 -2.459442889960143e+00 4.47956e-02 6.30850e-10 2 1.038755928362507e+00 1.148668631824387e+00 1.09913e-01 6.00815e-09 3 -9.553408561507890e-01 -9.133113667581862e-01 4.20295e-02 5.86459e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.944049848748763e+00 1.968041216599922e+00 2.39914e-02 1.25042e-09 2 -1.778131547753004e+00 -1.913584902991285e+00 1.35453e-01 1.45247e-08 3 6.428456861984883e-01 6.741020770210203e-01 3.12564e-02 7.05608e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.112646753520645e+00 1.107527894389569e+00 5.11886e-03 4.59438e-09 2 1.041904923814698e+00 1.139627983831452e+00 9.77231e-02 2.65962e-09 3 1.663312090936590e+00 1.671107215070862e+00 7.79512e-03 4.30900e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.674229664269185e+00 2.721690392662982e+00 4.74607e-02 4.24731e-09 2 -3.922994321620433e+00 -4.096679584659514e+00 1.73685e-01 9.51326e-09 3 3.276993198394166e+00 3.196146373000899e+00 8.08468e-02 6.01863e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.966463034023262e+00 -1.929408613621251e+00 3.70544e-02 4.74147e-10 2 1.265348203193871e+00 1.361418604860865e+00 9.60704e-02 6.91573e-09 3 -9.320659256974938e-01 -9.114249537744203e-01 2.06410e-02 2.76633e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.225698373037510e-01 -8.064544211944947e-01 8.38846e-02 1.62836e-08 2 -1.116176803455743e+00 -1.183496397115774e+00 6.73196e-02 1.49267e-09 3 7.575615835895436e-01 7.676160002886460e-01 1.00544e-02 1.59505e-07 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.973239713965536e+00 3.908877131723802e+00 6.43626e-02 2.36484e-08 2 6.363225070871596e+00 6.521455497359374e+00 1.58230e-01 5.54432e-09 3 1.984861528355914e+00 1.949445042931778e+00 3.54165e-02 6.11911e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 9.615506691788663e-01 1.005480783334975e+00 4.39301e-02 1.43600e-08 2 8.767404455402978e-01 7.214793597023074e-01 1.55261e-01 5.29046e-09 3 -1.162887584832195e+00 -1.120284766447178e+00 4.26028e-02 7.01646e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.211746867523402e-01 1.377564220073795e-01 8.34183e-02 5.66047e-10 2 4.908889753270758e+00 4.926779509192732e+00 1.78898e-02 7.17009e-09 3 -2.613079783125643e+00 -2.582549421991772e+00 3.05304e-02 1.35324e-08 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.045986983687971e+00 1.076151009158276e+00 3.01640e-02 6.71363e-08 * 2 -6.376212652805358e-01 -6.712484321594724e-01 3.36272e-02 1.45252e-09 3 -1.003226475900513e+00 -9.515998381471867e-01 5.16266e-02 2.79669e-08 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.295515224264476e+00 1.314244668152971e+00 1.87294e-02 2.33247e-09 2 -1.907146874243286e+00 -1.638581590778905e+00 2.68565e-01 2.07083e-09 3 -2.535712088177575e+00 -2.439687999900157e+00 9.60241e-02 3.91100e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -3.560198243534551e+00 -3.553048061825156e+00 7.15018e-03 4.46622e-09 2 4.128294475193984e-01 3.713776575112301e-01 4.14518e-02 6.92146e-08 * 3 2.932942954768332e+00 2.949337012091164e+00 1.63941e-02 1.11976e-08 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.408890891971538e+00 -2.416939125815623e+00 8.04823e-03 1.34515e-08 2 -1.919852039575756e+00 -1.827464710454406e+00 9.23873e-02 1.35380e-09 3 -2.309745747965798e+00 -2.170013995464010e+00 1.39732e-01 1.73938e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.691284566164523e+00 -1.768008369575087e+00 7.67238e-02 2.08529e-10 2 -6.660507654919514e-01 -6.996830926622454e-01 3.36323e-02 5.55969e-09 3 -3.282120802826824e+00 -3.208172597828846e+00 7.39482e-02 1.46315e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.282236587403888e+00 2.213771997643565e+00 6.84646e-02 1.17929e-07 * 2 -1.869576110985976e+00 -1.840023474534702e+00 2.95526e-02 3.60420e-09 3 1.890417117703960e+00 1.891864034622778e+00 1.44692e-03 3.31994e-07 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.423709772211809e-01 -1.527634286911974e-01 8.96075e-02 5.14713e-08 * 2 2.939269665416552e+00 2.820216956469488e+00 1.19053e-01 2.66153e-09 3 9.133929999092492e-01 7.331510100043201e-01 1.80242e-01 6.78475e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.465429495482602e+00 -2.500335287527887e+00 3.49058e-02 1.59851e-09 2 -1.893380955184911e+00 -1.860508643467310e+00 3.28723e-02 3.48460e-09 3 -2.166354690616879e+00 -2.204803756394302e+00 3.84491e-02 1.81577e-07 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.776271466705142e+00 2.790775836144400e+00 1.45044e-02 6.60879e-09 2 -7.816757433655114e-01 -8.233217880237896e-01 4.16460e-02 1.51480e-09 3 -2.068011636565129e+00 -2.055881686889585e+00 1.21299e-02 2.60629e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 2.588896147197106e+00 2.705825647013534e+00 1.16929e-01 6.68345e-10 2 -6.926770353429198e-01 -7.471838523724840e-01 5.45068e-02 6.86948e-09 3 1.085080570445945e+00 1.113422156071425e+00 2.83416e-02 3.49332e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.518929850120915e+00 -3.603753568160629e+00 8.48237e-02 3.70807e-09 2 -2.046748437062246e+00 -1.963928934131104e+00 8.28195e-02 4.45223e-08 3 4.818484550888531e+00 4.809158712237225e+00 9.32584e-03 2.02450e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.744348793069389e-02 8.176945743358602e-02 4.32597e-03 1.38605e-09 2 2.232959728836803e+00 2.328913936667073e+00 9.59542e-02 4.31577e-09 3 6.037612003071232e+00 6.012219807357505e+00 2.53922e-02 5.51036e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.496157118562093e-01 -4.501054817372082e-01 4.89770e-04 1.44161e-08 2 -7.956695110222103e-01 -8.755652104994981e-01 7.98957e-02 1.22129e-08 3 -6.837654122605877e-02 -9.341623785286289e-02 2.50397e-02 7.19566e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -5.084489999254036e+00 -4.988956073174709e+00 9.55339e-02 4.48674e-09 2 1.072805521055540e+00 1.009258625391460e+00 6.35469e-02 1.11116e-07 * 3 4.745439301155442e+00 4.684222535721676e+00 6.12168e-02 3.08365e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.104841056688072e+00 1.036672138702583e+00 6.81689e-02 5.99882e-10 2 -6.711357366955082e-01 -6.287522605999972e-01 4.23835e-02 5.95228e-09 3 -8.279079036249647e-01 -8.101615004922238e-01 1.77464e-02 7.04479e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 3.548175544553811e+00 3.598205260911022e+00 5.00297e-02 9.35728e-09 2 4.816367307829069e+00 4.979318637433472e+00 1.62951e-01 1.95792e-07 * 3 -5.538074458026998e+00 -5.372554616736929e+00 1.65520e-01 2.33897e-07 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.357324098664785e+00 -1.393688846318177e+00 3.63647e-02 6.33312e-08 * 2 8.346485771821019e-01 6.390107378334937e-01 1.95638e-01 7.37462e-09 3 1.971777444811445e+00 1.817531893152858e+00 1.54246e-01 6.03555e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.557593149817477e+00 2.523968625554903e+00 3.36245e-02 9.00940e-08 * 2 3.013796101490284e+00 2.985485617120087e+00 2.83105e-02 2.40383e-09 3 9.214042958877887e-01 8.382811097811721e-01 8.31232e-02 2.06352e-07 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 5.475557893599811e-01 5.525033581778052e-01 4.94757e-03 4.29381e-08 2 -1.210055314148948e-01 -1.401437064893515e-01 1.91382e-02 2.44850e-07 * 3 -1.184145122907386e+00 -1.203843278565464e+00 1.96982e-02 1.61348e-09 ----------------------------------------------------------------------------------------------------- * 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 = 13, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.64815e-01 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.64815e-01 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 4.64815e-01 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.