!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinBullens_2013_FeW__MO_737567242631_000 Supported species : Fe W 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 2.094310955317409e-01 2.094310955158418e-01 1.58991e-11 1.90236e-10 2 -5.928593224336995e-02 -5.928593223794774e-02 5.42220e-12 2.05120e-10 3 -3.179914318339819e-01 -3.179914318335508e-01 4.31155e-13 1.93179e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.301335785738597e-01 -5.301335785352599e-01 3.85998e-11 1.44545e-10 2 6.236884202976372e-01 6.236884202866531e-01 1.09841e-11 1.61832e-10 3 6.957973363007435e-01 6.957973363094497e-01 8.70626e-12 4.18024e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.791660874496576e-01 5.791660874758136e-01 2.61560e-11 4.49927e-10 2 7.505062232139910e-01 7.505062232169589e-01 2.96796e-12 3.14174e-09 * 3 8.749229164225498e-01 8.749229165271176e-01 1.04568e-10 4.81575e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.619249757123153e-01 7.619249757288052e-01 1.64899e-11 9.02311e-10 2 4.006754817010820e-01 4.006754816877577e-01 1.33242e-11 5.97708e-10 3 6.682444528758518e-01 6.682444528563888e-01 1.94630e-11 2.92045e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.833621430253507e-01 2.833621429880477e-01 3.73030e-11 9.66737e-11 2 2.103266475304327e-01 2.103266475362828e-01 5.85013e-12 9.67314e-11 3 -7.888870864159393e-02 -7.888870864843840e-02 6.84447e-12 1.53353e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.561910995641032e-01 -7.561910995696408e-01 5.53757e-12 9.99850e-11 2 3.777418631782637e-01 3.777418631696772e-01 8.58652e-12 2.73159e-10 3 7.455768805630965e-01 7.455768805627944e-01 3.02092e-13 3.65915e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.300584714470167e+00 1.300584714420651e+00 4.95166e-11 8.69711e-11 2 -2.166377157314751e+00 -2.166377157341131e+00 2.63793e-11 1.55171e-10 3 -2.954975433647657e+00 -2.954975433567841e+00 7.98157e-11 2.77898e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.154462938827815e+00 -2.154462938849402e+00 2.15876e-11 4.65370e-10 2 -3.930982632707444e-01 -3.930982632727768e-01 2.03243e-12 1.24992e-09 3 -6.063475244947865e-01 -6.063475244574298e-01 3.73567e-11 2.09283e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.912806373704067e-01 1.912806372758994e-01 9.45072e-11 2.68992e-10 2 -1.943821182534599e+00 -1.943821182514335e+00 2.02636e-11 1.37893e-10 3 -1.559337126018339e+00 -1.559337126051772e+00 3.34328e-11 2.31786e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.787182110242044e-01 -9.787182110242720e-01 6.76126e-14 5.02122e-10 2 9.497213760194889e-01 9.497213760617558e-01 4.22669e-11 7.54304e-10 3 -1.227278288653349e+00 -1.227278288559303e+00 9.40459e-11 5.38237e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.795495353762646e-01 -4.795495353850412e-01 8.77665e-12 3.16402e-10 2 -1.625296612312715e+00 -1.625296612475321e+00 1.62605e-10 3.47332e-10 3 1.279105687411290e+00 1.279105687308472e+00 1.02818e-10 6.19294e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.026110639630126e-01 3.026110640167787e-01 5.37660e-11 8.00582e-10 2 1.730425372636958e+00 1.730425372597681e+00 3.92768e-11 2.00722e-10 3 1.647724830244049e+00 1.647724830215929e+00 2.81202e-11 4.43359e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.657565833490476e-01 -8.657565834812733e-01 1.32226e-10 5.53850e-11 2 -1.869594738003791e+00 -1.869594737936665e+00 6.71254e-11 1.43541e-09 3 -2.772140173225194e+00 -2.772140173233294e+00 8.09974e-12 8.47858e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 6.528646531888868e-02 6.528646536755880e-02 4.86701e-11 6.73426e-11 2 4.935939024616787e-01 4.935939024072985e-01 5.43802e-11 4.20032e-10 3 9.387096300220721e-04 9.387096191795878e-04 1.08425e-11 3.04351e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.547542074305589e+00 2.547542074344645e+00 3.90559e-11 2.48082e-10 2 -1.036240553492030e+00 -1.036240553514917e+00 2.28870e-11 3.79270e-10 3 8.452911040752086e-01 8.452911038149253e-01 2.60283e-10 4.82550e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.524451395673884e-01 8.524451395070227e-01 6.03657e-11 3.49631e-10 2 1.803585579397089e+00 1.803585579498107e+00 1.01018e-10 1.10501e-09 3 1.104342302673093e+00 1.104342302707830e+00 3.47373e-11 4.64397e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.126711186164235e-01 4.126711185825490e-01 3.38745e-11 2.58663e-10 2 2.603660345921097e-01 2.603660345640131e-01 2.80965e-11 6.93542e-11 3 -2.035627988938560e-01 -2.035627989314259e-01 3.75699e-11 3.25383e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.091992867437850e-01 5.091992867083867e-01 3.53984e-11 2.88289e-10 2 4.936656911854014e-01 4.936656911829749e-01 2.42645e-12 6.50128e-10 3 -7.663154450553686e-01 -7.663154450818548e-01 2.64861e-11 5.55897e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.539747067043676e-01 2.539747067686381e-01 6.42706e-11 3.46002e-10 2 3.785853576941804e-01 3.785853577512880e-01 5.71077e-11 6.56585e-10 3 -4.767004798280265e-01 -4.767004798008695e-01 2.71569e-11 5.13289e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.891988945516919e-01 3.891988945677375e-01 1.60457e-11 4.41765e-10 2 5.932965377716926e-01 5.932965377856736e-01 1.39810e-11 1.65759e-10 3 -4.808308458391921e-01 -4.808308458397446e-01 5.52502e-13 1.50457e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.954180022490133e+00 -1.954180022520674e+00 3.05405e-11 2.39822e-10 2 6.987300933093163e-02 6.987300929169901e-02 3.92326e-11 7.97072e-11 3 1.652556361431096e+00 1.652556361252571e+00 1.78525e-10 2.33347e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.490979998598590e-01 2.490979998869673e-01 2.71083e-11 4.14292e-11 2 2.202786944647364e+00 2.202786944696933e+00 4.95692e-11 4.07185e-10 3 2.447929080781142e+00 2.447929080569305e+00 2.11837e-10 4.90506e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.142950084541469e-01 -6.142950084145937e-01 3.95531e-11 1.50369e-10 2 4.837639906799602e-01 4.837639906670009e-01 1.29593e-11 1.66901e-10 3 -4.283779260002552e-01 -4.283779260257438e-01 2.54886e-11 2.98849e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.482829874311841e-01 4.482829874097044e-01 2.14797e-11 4.63928e-10 2 1.282400938253797e-03 1.282400952400909e-03 1.41471e-11 6.18408e-10 3 -9.264219933276081e-01 -9.264219932406554e-01 8.69527e-11 5.90452e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.912027859959469e-01 -3.912027860005539e-01 4.60698e-12 2.51928e-10 2 -9.726171278416650e-01 -9.726171279209116e-01 7.92466e-11 4.80406e-11 3 1.824201553640405e-01 1.824201554608725e-01 9.68319e-11 2.89766e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.070742446984412e+00 -1.070742447034858e+00 5.04465e-11 3.52291e-10 2 9.358111732332675e-01 9.358111732315465e-01 1.72096e-12 1.98424e-10 3 -1.359618964729363e+00 -1.359618964954684e+00 2.25320e-10 3.13780e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.215261721020563e+00 1.215261721064886e+00 4.43234e-11 5.94552e-10 2 -3.089507900965409e+00 -3.089507900947419e+00 1.79901e-11 2.08804e-10 3 6.165294945508079e-01 6.165294945941999e-01 4.33921e-11 4.49158e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.205641269791877e+00 -1.205641269798565e+00 6.68798e-12 2.17906e-10 2 1.294365115174234e+00 1.294365115239674e+00 6.54401e-11 1.58389e-10 3 -2.299613988243390e-01 -2.299613988561252e-01 3.17862e-11 4.92773e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.988395084350846e-01 -4.988395084521078e-01 1.70232e-11 9.11945e-11 2 -1.280727486208661e+00 -1.280727486268891e+00 6.02296e-11 7.70869e-10 3 8.251455183679399e-01 8.251455183867979e-01 1.88580e-11 1.89140e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.477169179881913e-02 -1.477169173377971e-02 6.50394e-11 1.37300e-10 2 7.545508389683568e-01 7.545508391425056e-01 1.74149e-10 3.78210e-10 3 3.272350193019256e-01 3.272350194030776e-01 1.01152e-10 6.53708e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.218807859398734e-01 1.218807858871666e-01 5.27069e-11 2.98636e-10 2 -9.309289061869912e-01 -9.309289061462014e-01 4.07898e-11 7.67011e-11 3 -2.430413486603200e-01 -2.430413489841577e-01 3.23838e-10 1.86150e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.212827830834499e-01 8.212827830203197e-01 6.31303e-11 4.59570e-09 * 2 5.588838997223531e-01 5.588838997530922e-01 3.07391e-11 3.98676e-10 3 7.180300376803750e-01 7.180300377031432e-01 2.27682e-11 4.91377e-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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15504e-08 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 = W | a0 = 3.9270067215 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.669545350237058e+00 -1.669545350257115e+00 2.00575e-11 1.33568e-09 2 -2.155806290447980e+00 -2.155806290483739e+00 3.57590e-11 5.23936e-09 * 3 -3.706455136774264e+00 -3.706455136938336e+00 1.64072e-10 2.67246e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -3.580969422635444e+00 -3.580969422748035e+00 1.12591e-10 4.44233e-09 * 2 5.237054922233208e+00 5.237054922198570e+00 3.46381e-11 8.59401e-10 3 -2.463143797005614e+00 -2.463143796982431e+00 2.31823e-11 3.33878e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 7.548491843445942e-01 7.548491842161452e-01 1.28449e-10 8.92913e-10 2 -2.507233360778145e+00 -2.507233360761429e+00 1.67151e-11 1.61110e-10 3 4.738272399343922e+00 4.738272399409007e+00 6.50848e-11 7.81540e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -5.529990839531316e-01 -5.529990839858759e-01 3.27444e-11 1.52806e-09 2 2.452226557501053e+00 2.452226557447404e+00 5.36486e-11 5.23653e-10 3 1.698654323782026e+00 1.698654323703037e+00 7.89895e-11 9.60070e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 2.582625386590308e+00 2.582625386545641e+00 4.46678e-11 3.29692e-10 2 -2.571808225421664e+00 -2.571808225358756e+00 6.29083e-11 1.21099e-09 3 2.361214324589535e-01 2.361214324252261e-01 3.37274e-11 5.09927e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -4.559922415704601e-01 -4.559922415834826e-01 1.30225e-11 6.95538e-10 2 -2.467108118602678e-01 -2.467108118380252e-01 2.22427e-11 2.74400e-10 3 -3.289492492995242e+00 -3.289492493042773e+00 4.75313e-11 1.99044e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 3.503418537152832e+00 3.503418537256057e+00 1.03225e-10 2.89122e-10 2 -2.510575683384089e+00 -2.510575683415270e+00 3.11817e-11 1.29117e-10 3 -1.083190189238171e+00 -1.083190189156436e+00 8.17342e-11 3.73207e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -5.917870287450193e-01 -5.917870284761232e-01 2.68896e-10 7.04781e-10 2 7.973863757195132e+00 7.973863757319754e+00 1.24622e-10 8.99766e-10 3 -1.490167978453424e+01 -1.490167978453630e+01 2.06590e-12 4.11383e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -3.036555821201019e+00 -3.036555821173493e+00 2.75260e-11 4.05991e-10 2 -5.982162819047264e+00 -5.982162819066615e+00 1.93507e-11 5.42053e-10 3 -1.376495897853542e+00 -1.376495897859842e+00 6.29918e-12 1.45350e-09 ----------------------------------------------------------------------------------------------------- 10 W 1 9.640411664186042e+00 9.640411664264921e+00 7.88791e-11 5.00085e-10 2 -2.369340793730175e-01 -2.369340791041034e-01 2.68914e-10 2.77962e-10 3 -6.467546390185893e+00 -6.467546390352313e+00 1.66420e-10 3.77669e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 7.599201935259938e-01 7.599201935251279e-01 8.65974e-13 1.30603e-10 2 5.722780583975297e+00 5.722780583809699e+00 1.65597e-10 1.46569e-09 3 -3.843529691603189e+00 -3.843529691387293e+00 2.15895e-10 5.72322e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -4.176357674096428e+00 -4.176357674184424e+00 8.79963e-11 7.90304e-10 2 4.037135783127772e+00 4.037135782956659e+00 1.71113e-10 2.71974e-10 3 1.059427251582356e+01 1.059427251581452e+01 9.03988e-12 1.00029e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.848705224990296e+00 -2.848705224874173e+00 1.16123e-10 9.23802e-10 2 6.356498516232726e-01 6.356498516221755e-01 1.09712e-12 2.73440e-10 3 -3.290493007600412e+00 -3.290493007595006e+00 5.40545e-12 1.05128e-09 ----------------------------------------------------------------------------------------------------- 14 W 1 -7.506227808342447e-01 -7.506227807131191e-01 1.21126e-10 6.96733e-11 2 -1.478339046227497e+00 -1.478339046216789e+00 1.07085e-11 1.24738e-09 3 6.168986254958733e-01 6.168986255610003e-01 6.51270e-11 6.50691e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 8.270296372952426e+00 8.270296372884584e+00 6.78426e-11 3.43052e-10 2 2.898073933123022e+00 2.898073933099852e+00 2.31699e-11 6.57897e-10 3 1.509994085103536e+00 1.509994085139470e+00 3.59339e-11 6.09446e-11 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.964007411682923e+00 -1.964007411514018e+00 1.68905e-10 4.73488e-10 2 -5.915292486907243e-02 -5.915292500573027e-02 1.36658e-10 7.18219e-10 3 1.380193946489523e+00 1.380193946429007e+00 6.05156e-11 1.11294e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 1.556646337262092e+00 1.556646337392471e+00 1.30379e-10 1.91508e-10 2 1.351374282157341e+00 1.351374282188478e+00 3.11366e-11 2.59598e-10 3 1.974898980080250e-01 1.974898978021488e-01 2.05876e-10 3.61870e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -3.712175818557525e+00 -3.712175818630805e+00 7.32800e-11 2.31252e-10 2 -5.972790260487618e+00 -5.972790260582535e+00 9.49170e-11 6.23554e-10 3 6.870240249780456e+00 6.870240249784606e+00 4.15046e-12 1.43017e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 -2.091366599087354e+00 -2.091366599046298e+00 4.10560e-11 5.92693e-10 2 -1.582029150744276e-01 -1.582029150206376e-01 5.37900e-11 2.70957e-11 3 -1.189105168737679e+00 -1.189105168822335e+00 8.46561e-11 1.11958e-09 ----------------------------------------------------------------------------------------------------- 20 W 1 1.874703368687033e+00 1.874703368727646e+00 4.06128e-11 1.52826e-09 2 -2.021162645299452e-01 -2.021162644633729e-01 6.65723e-11 1.21953e-09 3 -1.616195270524021e+00 -1.616195270494053e+00 2.99678e-11 1.13033e-09 ----------------------------------------------------------------------------------------------------- 21 W 1 -5.241543060469496e+00 -5.241543060510768e+00 4.12719e-11 9.71318e-10 2 -1.659577735021908e+01 -1.659577735026171e+01 4.26326e-11 3.01203e-10 3 1.030968051956857e+01 1.030968051931010e+01 2.58472e-10 3.78964e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 1.363636805569288e+01 1.363636805571987e+01 2.69882e-11 8.88042e-10 2 -1.247152518270990e+00 -1.247152518323518e+00 5.25286e-11 1.45497e-09 3 -6.072450024808503e+00 -6.072450024644621e+00 1.63881e-10 9.24125e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -9.723963686914794e-01 -9.723963687866883e-01 9.52090e-11 9.74216e-10 2 6.896368930497032e-01 6.896368929432700e-01 1.06433e-10 3.71593e-10 3 -1.142607692972389e+00 -1.142607692969158e+00 3.23097e-12 1.06817e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.014429180792710e+00 -5.014429180575352e+00 2.17359e-10 1.96182e-10 2 4.320818699902454e+00 4.320818699946472e+00 4.40181e-11 9.45691e-10 3 8.363543539268640e+00 8.363543539153417e+00 1.15223e-10 3.49805e-09 * ----------------------------------------------------------------------------------------------------- 25 W 1 8.613937482267352e-01 8.613937482213645e-01 5.37070e-12 1.52543e-09 2 -1.840935897013246e-01 -1.840935897539449e-01 5.26203e-11 2.55181e-10 3 -1.322985720263967e-01 -1.322985719795168e-01 4.68799e-11 1.94715e-09 ----------------------------------------------------------------------------------------------------- 26 W 1 -1.874920660863808e+00 -1.874920660699615e+00 1.64192e-10 7.73401e-10 2 -2.458493713386969e-01 -2.458493713253509e-01 1.33460e-11 8.01683e-10 3 -1.313211409678673e+01 -1.313211409686937e+01 8.26397e-11 5.58796e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -4.181931335509110e+00 -4.181931335455554e+00 5.35563e-11 4.60967e-10 2 -4.563027491686060e+00 -4.563027491770329e+00 8.42695e-11 4.55946e-10 3 3.069551980845492e-03 3.069551684413610e-03 2.96432e-10 1.44665e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -3.905399627591356e+00 -3.905399627602187e+00 1.08313e-11 1.11354e-09 2 -1.167309643778387e+00 -1.167309643797102e+00 1.87157e-11 4.68094e-10 3 3.774883656465452e+00 3.774883656562945e+00 9.74931e-11 4.82978e-09 * ----------------------------------------------------------------------------------------------------- 29 W 1 -5.273737553006560e+00 -5.273737553292960e+00 2.86399e-10 1.28391e-09 2 9.448149782836705e+00 9.448149782932667e+00 9.59623e-11 8.27519e-10 3 6.332487068931204e+00 6.332487068933420e+00 2.21601e-12 6.06284e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 -1.553529127452436e+00 -1.553529127365052e+00 8.73843e-11 6.29619e-10 2 1.314489942782487e-01 1.314489942096989e-01 6.85498e-11 9.94643e-10 3 -1.690689272434681e+00 -1.690689272327363e+00 1.07318e-10 7.81269e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -9.500251654552143e-01 -9.500251656242952e-01 1.69081e-10 5.30829e-10 2 9.571272819140828e-01 9.571272818804263e-01 3.36565e-11 8.45509e-10 3 2.807534262238125e+00 2.807534262300309e+00 6.21840e-11 6.49401e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 1.095836368880214e+01 1.095836368915232e+01 3.50179e-10 6.44238e-10 2 2.229701323578233e+00 2.229701323565466e+00 1.27671e-11 2.06003e-10 3 5.964150411342247e+00 5.964150411377221e+00 3.49747e-11 4.71641e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 9.65717e-08 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 = Fe W | a0 = 3.72482822451 | (Configuration in file "config-FeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.208448915958342e+00 1.208448915948443e+00 9.89875e-12 2.69500e-10 2 1.291871054949674e+00 1.291871054918102e+00 3.15721e-11 5.51026e-10 3 1.051833665491161e+00 1.051833665468537e+00 2.26241e-11 4.08794e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -5.252056240745316e+00 -5.252056240676118e+00 6.91980e-11 2.58418e-08 * 2 -2.067930642179455e+00 -2.067930642237398e+00 5.79430e-11 3.30679e-10 3 -1.015114580641962e+00 -1.015114580589285e+00 5.26770e-11 3.23347e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.473034916244693e+00 -2.473034916226479e+00 1.82134e-11 2.87694e-10 2 1.877305490298815e-02 1.877305496798862e-02 6.50005e-11 3.91457e-10 3 -2.346320782568516e+00 -2.346320782605520e+00 3.70042e-11 1.89922e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.409521197248826e+00 1.409521197249450e+00 6.24167e-13 7.60271e-10 2 -7.914686571059991e-01 -7.914686570898818e-01 1.61173e-11 5.49508e-10 3 8.530288800423454e-01 8.530288800839365e-01 4.15911e-11 2.72605e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.841368216041927e-02 -3.841368213828111e-02 2.21382e-11 2.96614e-10 2 6.652187961176578e-01 6.652187962080144e-01 9.03566e-11 6.82616e-10 3 1.012220647556035e+00 1.012220647568083e+00 1.20475e-11 3.99541e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -4.014873454519838e-01 -4.014873454818026e-01 2.98188e-11 6.99950e-10 2 -4.902169119520391e-01 -4.902169119817358e-01 2.96967e-11 3.05856e-10 3 -1.091866911328997e-01 -1.091866911125941e-01 2.03057e-11 9.05344e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 8.563852251586704e+00 8.563852251828033e+00 2.41329e-10 2.59831e-10 2 -6.071188282587729e-03 -6.071188285245601e-03 2.65787e-12 6.37889e-11 3 -8.854990462855595e+00 -8.854990462878298e+00 2.27036e-11 4.75380e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 3.083940303131818e+00 3.083940303196830e+00 6.50129e-11 8.59689e-10 2 -5.261972034290123e+00 -5.261972034260340e+00 2.97833e-11 9.66205e-10 3 -3.808622032064122e+00 -3.808622032025343e+00 3.87788e-11 3.74578e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -3.824473994262558e+00 -3.824473994269940e+00 7.38209e-12 1.96461e-08 * 2 -1.025297608552129e+01 -1.025297608543017e+01 9.11200e-11 2.52508e-09 3 -7.143399500118675e+00 -7.143399500039439e+00 7.92362e-11 4.36763e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 6.379374875065555e+00 6.379374875072898e+00 7.34257e-12 7.44659e-10 2 7.503569832227597e+00 7.503569832226119e+00 1.47793e-12 7.97300e-10 3 -1.460889999934319e+01 -1.460889999938436e+01 4.11688e-11 2.24579e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.495450697553397e-01 -8.495450696090096e-01 1.46330e-10 6.00050e-10 2 -1.346613125807055e+01 -1.346613125807464e+01 4.09628e-12 4.74039e-10 3 9.794122325211319e+00 9.794122325132475e+00 7.88436e-11 3.41533e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -8.264289387280737e+00 -8.264289387134454e+00 1.46283e-10 7.05876e-10 2 9.861824355164355e+00 9.861824355081252e+00 8.31033e-11 5.75842e-10 3 1.217709556245564e+01 1.217709556252354e+01 6.78977e-11 2.95094e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.797688227636243e+00 2.797688227637142e+00 8.98392e-13 3.08135e-10 2 3.037221137340235e+00 3.037221137316754e+00 2.34812e-11 6.01287e-10 3 -3.264254429190987e+00 -3.264254429149252e+00 4.17351e-11 3.92939e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.374678334641745e+00 1.374678334741789e+00 1.00044e-10 2.36213e-10 2 -5.176744287382948e-01 -5.176744287384906e-01 1.95732e-13 1.44572e-10 3 -7.172983373467507e-01 -7.172983375171225e-01 1.70372e-10 1.75940e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.808282651908330e+00 2.808282651954005e+00 4.56750e-11 7.22026e-10 2 2.303914140605880e+00 2.303914140589876e+00 1.60032e-11 5.97763e-10 3 -1.301410516398031e-01 -1.301410518120057e-01 1.72203e-10 3.35356e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 4.692089026171341e+00 4.692089026164689e+00 6.65157e-12 4.25311e-09 * 2 4.944717350539818e+00 4.944717350601227e+00 6.14087e-11 1.87764e-09 3 4.125740515980056e+00 4.125740515935885e+00 4.41709e-11 9.99280e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 1.692388154459900e+00 1.692388154503190e+00 4.32898e-11 2.93585e-10 2 1.946531304393951e+00 1.946531304426062e+00 3.21108e-11 2.98117e-10 3 -1.519258699472298e-01 -1.519258699484535e-01 1.22377e-12 7.06825e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.161215180812098e+01 -1.161215180844898e+01 3.28003e-10 2.93900e-10 2 -3.934427500940365e+00 -3.934427501123923e+00 1.83558e-10 4.27541e-10 3 3.963434468194609e+00 3.963434468205146e+00 1.05369e-11 1.27616e-08 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -5.590579076610901e-01 -5.590579077732079e-01 1.12118e-10 1.18805e-09 2 6.391456718332860e-01 6.391456715911442e-01 2.42142e-10 2.56732e-09 3 -9.994654660046933e-01 -9.994654659853819e-01 1.93114e-11 1.45921e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.137667165378343e+00 1.137667165410311e+00 3.19678e-11 9.92952e-11 2 -2.578867673209830e-02 -2.578867669377700e-02 3.83213e-11 3.78481e-10 3 -1.072201965198787e+00 -1.072201965180170e+00 1.86162e-11 3.80558e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 -8.722491396443388e+00 -8.722491397193133e+00 7.49745e-10 2.13582e-09 2 -3.766825135205682e+00 -3.766825135233350e+00 2.76676e-11 4.20153e-09 * 3 4.255251269781266e+00 4.255251269765053e+00 1.62128e-11 1.42617e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.772524689453097e+00 1.772524688930713e+00 5.22384e-10 6.39090e-09 * 2 -1.923729458871603e+00 -1.923729458732206e+00 1.39397e-10 2.80173e-10 3 7.231803256646315e-01 7.231803255720960e-01 9.25355e-11 5.97664e-09 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.084458085049560e+00 3.084458085173713e+00 1.24153e-10 4.44783e-10 2 -7.275932008096053e-01 -7.275932007670552e-01 4.25501e-11 7.12204e-09 * 3 2.449043596399895e+00 2.449043596372681e+00 2.72147e-11 3.15094e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.406602967431873e+00 -1.406602967428473e+00 3.40061e-12 1.12195e-09 2 4.190461400255177e+00 4.190461400434594e+00 1.79416e-10 9.79528e-11 3 4.085105979131911e+00 4.085105979128189e+00 3.72236e-12 4.99881e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -2.120103918222541e+00 -2.120103918368252e+00 1.45711e-10 5.58492e-10 2 -8.187376669733290e+00 -8.187376669854324e+00 1.21034e-10 2.45924e-09 3 -7.616646932428631e+00 -7.616646932735312e+00 3.06682e-10 8.33690e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 5.330156780752879e+00 5.330156780827397e+00 7.45182e-11 3.56374e-10 2 2.427209676980972e+00 2.427209676944364e+00 3.66080e-11 8.17262e-10 3 -6.910317402781009e+00 -6.910317402873957e+00 9.29488e-11 4.91310e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 1.203450889352164e+00 1.203450889611932e+00 2.59768e-10 4.72974e-10 2 -7.717073421074268e+00 -7.717073421123218e+00 4.89502e-11 4.41053e-10 3 2.338086829949072e+00 2.338086829919789e+00 2.92832e-11 1.99978e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -6.651197051361678e+00 -6.651197051428020e+00 6.63416e-11 5.16011e-10 2 8.175732266558564e+00 8.175732266579949e+00 2.13856e-11 9.84519e-10 3 9.563438230597802e+00 9.563438230613391e+00 1.55893e-11 9.11839e-11 ----------------------------------------------------------------------------------------------------- 29 W 1 2.083974248957440e+00 2.083974248965816e+00 8.37641e-12 2.63409e-09 2 1.035980470537613e+01 1.035980470472755e+01 6.48576e-10 7.05953e-10 3 2.040526702077746e+00 2.040526702119860e+00 4.21139e-11 2.07301e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 5.086441608494117e+00 5.086441608466982e+00 2.71347e-11 3.53212e-09 2 -1.436689048345132e-01 -1.436689047578348e-01 7.66784e-11 1.13525e-09 3 -6.497010731463342e+00 -6.497010731540070e+00 7.67280e-11 6.38780e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.256861859648617e+00 1.256861859856834e+00 2.08216e-10 9.91209e-11 2 -2.069831039791925e+00 -2.069831039849053e+00 5.71276e-11 7.26772e-10 3 1.586770296294074e+00 1.586770296137335e+00 1.56739e-10 5.53357e-09 * ----------------------------------------------------------------------------------------------------- 32 W 1 -2.790893579752430e+00 -2.790893579715681e+00 3.67488e-11 7.03889e-09 * 2 3.984760466887401e+00 3.984760467104925e+00 2.17524e-10 1.23832e-09 3 5.226916939898627e+00 5.226916940013667e+00 1.15040e-10 1.19309e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.46243e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.65717e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.65717e-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.