!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 Supported species : Re 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 = Re | a0 = 3.89674472809 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 5.274721199258343e-01 5.274721199226252e-01 3.20910e-12 1.52015e-10 2 -4.643508368803811e-01 -4.643508369103601e-01 2.99790e-11 3.19640e-10 3 -1.478115623833113e+00 -1.478115623833920e+00 8.06910e-13 6.83383e-10 ----------------------------------------------------------------------------------------------------- 2 Re 1 -2.140671581288231e+00 -2.140671581332805e+00 4.45737e-11 6.14187e-10 2 2.910206095370012e+00 2.910206095260872e+00 1.09140e-10 8.77217e-10 3 2.612975667350609e+00 2.612975667373336e+00 2.27267e-11 1.20335e-09 ----------------------------------------------------------------------------------------------------- 3 Re 1 1.227632147117717e+00 1.227632147071193e+00 4.65235e-11 1.53128e-09 2 2.081854093005659e+00 2.081854093016505e+00 1.08455e-11 4.07181e-10 3 1.878738064676657e+00 1.878738064735835e+00 5.91784e-11 9.79486e-10 ----------------------------------------------------------------------------------------------------- 4 Re 1 2.564151618423779e+00 2.564151618453685e+00 2.99059e-11 2.94730e-10 2 1.384743962420212e+00 1.384743962389307e+00 3.09042e-11 3.10528e-10 3 2.073645344508301e+00 2.073645344537709e+00 2.94080e-11 2.66448e-10 ----------------------------------------------------------------------------------------------------- 5 Re 1 2.103875168560398e+00 2.103875168545658e+00 1.47402e-11 1.23681e-10 2 5.556426029285710e-02 5.556426033303678e-02 4.01797e-11 1.52672e-10 3 9.942702073566921e-01 9.942702074430935e-01 8.64013e-11 3.94030e-10 ----------------------------------------------------------------------------------------------------- 6 Re 1 -2.393089141506752e+00 -2.393089141584400e+00 7.76481e-11 7.76614e-10 2 1.735902600986692e+00 1.735902600933801e+00 5.28910e-11 1.07292e-09 3 2.413820104096016e+00 2.413820104023855e+00 7.21609e-11 4.74754e-10 ----------------------------------------------------------------------------------------------------- 7 Re 1 1.336178480583365e+00 1.336178480585338e+00 1.97375e-12 1.72013e-10 2 -6.179147659543565e+00 -6.179147659754213e+00 2.10647e-10 9.55596e-10 3 -7.913586642812886e+00 -7.913586642776250e+00 3.66365e-11 1.56670e-10 ----------------------------------------------------------------------------------------------------- 8 Re 1 -5.006157117690980e+00 -5.006157117620066e+00 7.09139e-11 6.81102e-10 2 -4.396970909417657e+00 -4.396970909241141e+00 1.76517e-10 6.69544e-10 3 -2.332651719469336e+00 -2.332651719522227e+00 5.28915e-11 1.46674e-09 ----------------------------------------------------------------------------------------------------- 9 Re 1 -1.425516201409814e+00 -1.425516201366134e+00 4.36804e-11 3.07925e-09 * 2 -6.660731553619295e+00 -6.660731553601840e+00 1.74545e-11 7.01039e-10 3 -6.287286343552408e+00 -6.287286343629306e+00 7.68985e-11 3.80061e-10 ----------------------------------------------------------------------------------------------------- 10 Re 1 -2.361026178615664e+00 -2.361026178631828e+00 1.61640e-11 1.71942e-10 2 4.197510000089574e+00 4.197510000064636e+00 2.49383e-11 5.23723e-10 3 -4.407329747396333e+00 -4.407329747302273e+00 9.40599e-11 1.35622e-09 ----------------------------------------------------------------------------------------------------- 11 Re 1 -2.299610761508198e-01 -2.299610763246061e-01 1.73786e-10 9.79265e-11 2 -4.931524896336902e+00 -4.931524896467060e+00 1.30158e-10 4.19977e-09 * 3 5.584947375616576e+00 5.584947375497425e+00 1.19151e-10 2.70040e-10 ----------------------------------------------------------------------------------------------------- 12 Re 1 6.673128340311825e-01 6.673128340057366e-01 2.54459e-11 3.91322e-10 2 5.273980484624682e+00 5.273980484561247e+00 6.34346e-11 4.68395e-10 3 4.875257379565517e+00 4.875257379598237e+00 3.27196e-11 8.88686e-10 ----------------------------------------------------------------------------------------------------- 13 Re 1 -2.690435862958352e+00 -2.690435862714540e+00 2.43813e-10 3.22660e-10 2 -6.572329718033017e+00 -6.572329718092385e+00 5.93676e-11 4.03473e-10 3 -8.199284435281731e+00 -8.199284435421722e+00 1.39991e-10 1.53657e-10 ----------------------------------------------------------------------------------------------------- 14 Re 1 2.669174062391748e-01 2.669174061333803e-01 1.05794e-10 4.47337e-11 2 2.191650810688365e+00 2.191650810655727e+00 3.26379e-11 7.73830e-11 3 -5.663962846715989e-01 -5.663962846935671e-01 2.19682e-11 4.57347e-10 ----------------------------------------------------------------------------------------------------- 15 Re 1 7.598773995841690e+00 7.598773995900834e+00 5.91438e-11 1.75259e-10 2 -1.649292207084111e+00 -1.649292207615149e+00 5.31039e-10 8.47536e-10 3 5.429938233423740e+00 5.429938233509776e+00 8.60361e-11 7.42884e-10 ----------------------------------------------------------------------------------------------------- 16 Re 1 3.932676510297523e+00 3.932676510555522e+00 2.57999e-10 7.71622e-09 * 2 5.520799225734514e+00 5.520799225746262e+00 1.17479e-11 4.00686e-09 * 3 4.212941033969647e+00 4.212941034122735e+00 1.53087e-10 1.13425e-09 ----------------------------------------------------------------------------------------------------- 17 Re 1 -2.290692681095378e+00 -2.290692681095542e+00 1.63425e-13 2.54765e-10 2 -2.090712212977861e+00 -2.090712213078187e+00 1.00326e-10 2.14282e-10 3 -1.197841258642114e+00 -1.197841258679495e+00 3.73812e-11 8.22380e-11 ----------------------------------------------------------------------------------------------------- 18 Re 1 5.643294627178536e+00 5.643294627271443e+00 9.29070e-11 3.57936e-11 2 3.618573587044001e+00 3.618573587057583e+00 1.35820e-11 3.02611e-10 3 7.130645358165560e-01 7.130645357265109e-01 9.00452e-11 3.10325e-10 ----------------------------------------------------------------------------------------------------- 19 Re 1 2.365802945225938e-01 2.365802945260835e-01 3.48974e-12 7.11655e-09 * 2 6.456463813483006e-02 6.456463811688752e-02 1.79425e-11 4.10661e-10 3 -1.778359989741919e+00 -1.778359989793886e+00 5.19669e-11 4.25510e-09 * ----------------------------------------------------------------------------------------------------- 20 Re 1 1.586867327828843e+00 1.586867328032184e+00 2.03341e-10 7.03434e-10 2 2.185814645004195e+00 2.185814645055041e+00 5.08460e-11 1.08034e-09 3 -1.180804520900812e+00 -1.180804520929513e+00 2.87006e-11 5.64697e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 -4.562423913333574e+00 -4.562423913416047e+00 8.24727e-11 1.05941e-09 2 1.126427962409812e+00 1.126427962402229e+00 7.58260e-12 2.06895e-10 3 2.008028097233745e+00 2.008028097109729e+00 1.24016e-10 2.64557e-10 ----------------------------------------------------------------------------------------------------- 22 Re 1 3.383954625418716e-01 3.383954625814479e-01 3.95763e-11 7.56322e-10 2 7.545079220547501e+00 7.545079220526292e+00 2.12088e-11 6.39655e-09 * 3 7.048363145313558e+00 7.048363145126950e+00 1.86608e-10 1.72398e-10 ----------------------------------------------------------------------------------------------------- 23 Re 1 -1.522192691176788e+00 -1.522192691185327e+00 8.53917e-12 3.35999e-10 2 1.191845771879500e+00 1.191845771879220e+00 2.79332e-13 8.19761e-10 3 -1.430242846139407e+00 -1.430242846094554e+00 4.48526e-11 1.57111e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 1.377089080586493e+00 1.377089080572537e+00 1.39562e-11 5.13039e-10 2 3.091829713983536e+00 3.091829713948850e+00 3.46860e-11 4.37956e-10 3 -2.673845973511416e+00 -2.673845973522415e+00 1.09996e-11 4.62284e-10 ----------------------------------------------------------------------------------------------------- 25 Re 1 -3.489113802434359e-01 -3.489113803410622e-01 9.76264e-11 5.33406e-10 2 -3.001000337400088e+00 -3.001000337494176e+00 9.40878e-11 6.04992e-10 3 1.113070664544808e+00 1.113070664574559e+00 2.97506e-11 1.33425e-08 * ----------------------------------------------------------------------------------------------------- 26 Re 1 -2.289729777058533e+00 -2.289729777170788e+00 1.12254e-10 2.85117e-10 2 8.241818556062785e-01 8.241818556022013e-01 4.07729e-12 1.25224e-09 3 -2.140876275344715e+00 -2.140876275345429e+00 7.14095e-13 5.38329e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 3.643623324554810e+00 3.643623324555756e+00 9.45910e-13 1.63350e-10 2 -9.089285652984730e+00 -9.089285652985930e+00 1.20082e-12 3.35467e-10 3 -8.858436800528617e-01 -8.858436800761763e-01 2.33146e-11 3.39788e-10 ----------------------------------------------------------------------------------------------------- 28 Re 1 -4.156129447604745e+00 -4.156129447632411e+00 2.76659e-11 3.05768e-10 2 4.440097804104339e+00 4.440097804060472e+00 4.38671e-11 4.35707e-10 3 -7.494783000024271e-01 -7.494783000372137e-01 3.47866e-11 1.34145e-10 ----------------------------------------------------------------------------------------------------- 29 Re 1 -3.429233089765120e+00 -3.429233089694603e+00 7.05174e-11 9.78283e-10 2 -2.123258043871042e+00 -2.123258043721930e+00 1.49112e-10 4.55872e-10 3 1.915673511366043e+00 1.915673511361146e+00 4.89631e-12 1.33663e-09 ----------------------------------------------------------------------------------------------------- 30 Re 1 -2.389393110479809e+00 -2.389393110400470e+00 7.93392e-11 1.40163e-10 2 8.941297260095185e-01 8.941297262115699e-01 2.02051e-10 3.35729e-10 3 -2.518491165708801e+00 -2.518491165698331e+00 1.04703e-11 8.90500e-10 ----------------------------------------------------------------------------------------------------- 31 Re 1 1.877665887053367e+00 1.877665887087646e+00 3.42795e-11 7.24163e-11 2 -4.812585032860897e+00 -4.812585032904058e+00 4.31610e-11 2.94876e-10 3 3.038770610885436e+00 3.038770610976954e+00 9.15179e-11 1.96231e-10 ----------------------------------------------------------------------------------------------------- 32 Re 1 2.307056965090820e+00 2.307056965262217e+00 1.71397e-10 2.26944e-09 2 1.636432603073466e+00 1.636432603083438e+00 9.97247e-12 2.79192e-09 * 3 -1.730691686620244e-01 -1.730691686879903e-01 2.59659e-11 8.08401e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 7.55720e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 3.79258537292 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.591055729841504e+00 1.591055729702707e+00 1.38797e-10 4.16366e-10 2 1.653267682051012e+00 1.653267682148315e+00 9.73026e-11 2.55588e-09 3 1.102275474811718e+00 1.102275474808371e+00 3.34710e-12 1.20273e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 1.608695691417472e+00 1.608695691440539e+00 2.30673e-11 2.68641e-10 2 -8.834145030044270e-01 -8.834145032200614e-01 2.15634e-10 1.07939e-09 3 1.024304209652972e+00 1.024304209599341e+00 5.36315e-11 2.96701e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 2.444557134412548e+00 2.444557134630165e+00 2.17617e-10 4.50364e-09 2 -1.694628656902393e+00 -1.694628656757822e+00 1.44571e-10 4.04943e-10 3 -2.397222949082984e+00 -2.397222949406562e+00 3.23579e-10 1.23108e-09 ----------------------------------------------------------------------------------------------------- 4 W 1 -3.951858325253799e+00 -3.951858325388057e+00 1.34258e-10 2.10027e-10 2 3.832434727578428e+00 3.832434727422400e+00 1.56028e-10 1.49499e-08 * 3 -3.603768545674048e+00 -3.603768545671908e+00 2.14051e-12 9.63114e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.010661392122029e+00 -2.010661391887975e+00 2.34054e-10 2.06624e-09 2 -1.701641679694779e+00 -1.701641679866295e+00 1.71516e-10 1.74704e-09 3 -2.470236960813221e+00 -2.470236960814533e+00 1.31184e-12 1.29563e-09 ----------------------------------------------------------------------------------------------------- 6 W 1 2.926141508543461e+00 2.926141509317007e+00 7.73547e-10 3.64183e-09 2 1.151065207646058e+00 1.151065207594056e+00 5.20024e-11 6.82511e-10 3 -3.960533218010355e+00 -3.960533217981665e+00 2.86891e-11 3.38492e-09 ----------------------------------------------------------------------------------------------------- 7 W 1 6.121992604652554e+00 6.121992604947619e+00 2.95064e-10 9.90349e-10 2 -6.718267396775127e+00 -6.718267396600999e+00 1.74127e-10 8.89372e-10 3 3.802390591886452e+00 3.802390591871375e+00 1.50773e-11 1.55846e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -8.507177073244295e+00 -8.507177073272205e+00 2.79101e-11 2.92517e-09 2 3.623973527264210e+00 3.623973527220051e+00 4.41598e-11 1.28610e-09 3 -1.558113465354409e+00 -1.558113464871090e+00 4.83319e-10 6.73070e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -4.955919962849877e-01 -4.955919962627754e-01 2.22123e-11 1.94988e-10 2 1.139668301658078e+00 1.139668301650946e+00 7.13118e-12 2.09767e-10 3 1.759533252997293e+00 1.759533252989991e+00 7.30194e-12 9.25297e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 1.116742305905510e+00 1.116742305913851e+00 8.34022e-12 5.81566e-10 2 -1.327346772483404e+00 -1.327346772433606e+00 4.97979e-11 2.00214e-10 3 -3.487215990211111e+00 -3.487215990300340e+00 8.92291e-11 8.85386e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -4.656556992578998e+00 -4.656556991934831e+00 6.44166e-10 3.53543e-09 2 4.355813572194426e+00 4.355813572153055e+00 4.13714e-11 6.96152e-10 3 -5.683358567065057e+00 -5.683358567195226e+00 1.30169e-10 4.81013e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -9.824701678149211e-01 -9.824701673598154e-01 4.55106e-10 2.07048e-09 2 -1.290829950707570e+00 -1.290829950784195e+00 7.66247e-11 5.21656e-09 3 2.303188440113679e+00 2.303188440168467e+00 5.47882e-11 1.18931e-08 * ----------------------------------------------------------------------------------------------------- 13 W 1 -6.807243265112202e+00 -6.807243264965638e+00 1.46564e-10 8.94516e-09 2 -2.652328168462280e+00 -2.652328168429580e+00 3.27001e-11 4.05538e-10 3 -2.732444174317740e+00 -2.732444174352266e+00 3.45266e-11 7.27154e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 5.698189463190393e+00 5.698189463132414e+00 5.79785e-11 3.91265e-10 2 5.140558261561443e+00 5.140558261591244e+00 2.98011e-11 8.93040e-10 3 -3.059436251183936e+00 -3.059436251262206e+00 7.82703e-11 3.57371e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.407211382694950e+00 5.407211382803118e+00 1.08169e-10 9.21494e-11 2 -2.318849221378580e+00 -2.318849221459322e+00 8.07421e-11 6.62050e-10 3 -2.894193763750005e+00 -2.894193763740478e+00 9.52749e-12 5.16329e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -4.486781404467391e+00 -4.486781404922697e+00 4.55306e-10 4.40700e-09 2 2.320383423964062e+00 2.320383424010526e+00 4.64642e-11 1.38840e-08 * 3 2.758359155645531e+00 2.758359155745105e+00 9.95746e-11 6.37180e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.904176774847610e+00 -1.904176774795742e+00 5.18676e-11 5.64668e-10 2 -7.093536312814142e+00 -7.093536312801475e+00 1.26672e-11 7.45367e-10 3 -3.826385734329979e+00 -3.826385734265402e+00 6.45772e-11 1.86421e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 3.214115951058636e+00 3.214115950892348e+00 1.66287e-10 1.05281e-09 2 -5.197973125031451e+00 -5.197973125111444e+00 7.99929e-11 2.71504e-09 3 3.810211712224707e+00 3.810211712772321e+00 5.47614e-10 3.72979e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 2.477712387250147e+00 2.477712387199421e+00 5.07252e-11 5.18258e-09 2 -2.371042971474107e+00 -2.371042971684915e+00 2.10808e-10 2.89193e-09 3 9.098961104956425e-01 9.098961109102481e-01 4.14606e-10 1.40477e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -3.228148608060553e+00 -3.228148607548854e+00 5.11699e-10 8.92132e-08 * 2 7.646296150266469e+00 7.646296150399372e+00 1.32903e-10 1.05514e-09 3 5.848350172346030e+00 5.848350172354074e+00 8.04423e-12 1.02641e-09 ----------------------------------------------------------------------------------------------------- 21 W 1 -2.785194102042702e+00 -2.785194101793429e+00 2.49272e-10 6.92936e-10 2 -2.919919082357620e+00 -2.919919082583895e+00 2.26276e-10 1.81779e-09 3 -1.705390247975371e+00 -1.705390247922040e+00 5.33302e-11 3.06283e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 6.671865531285197e+00 6.671865531319424e+00 3.42268e-11 2.47157e-10 2 -5.299562610480613e+00 -5.299562610593796e+00 1.13183e-10 4.22563e-10 3 3.513276666133873e+00 3.513276665839563e+00 2.94310e-10 6.51955e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 2.694634871563880e+00 2.694634871577695e+00 1.38147e-11 3.30142e-10 2 -1.293902579646578e+00 -1.293902579695777e+00 4.91989e-11 2.79541e-10 3 1.129106531129018e+00 1.129106531097464e+00 3.15539e-11 7.60787e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -7.933981354359856e-01 -7.933981352034795e-01 2.32506e-10 2.53134e-09 2 4.192630258836283e+00 4.192630260040084e+00 1.20380e-09 4.75536e-09 3 1.617500277700042e+00 1.617500277688313e+00 1.17291e-11 2.97692e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 -3.479027380024652e+00 -3.479027380188919e+00 1.64268e-10 1.58855e-09 2 -4.200922009846072e+00 -4.200922009888771e+00 4.26992e-11 7.65811e-10 3 -5.379651888925854e+00 -5.379651889143986e+00 2.18132e-10 2.83507e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 2.448898410049210e+00 2.448898394990438e+00 1.50588e-08 7.07620e-08 * 2 1.022792974236107e+00 1.022792974521401e+00 2.85293e-10 3.51052e-09 3 -1.581057810073683e+00 -1.581057823426761e+00 1.33531e-08 9.23753e-08 * ----------------------------------------------------------------------------------------------------- 27 W 1 1.738048879004740e+00 1.738048878773557e+00 2.31183e-10 2.25892e-09 2 3.454086921488383e-01 3.454086922872099e-01 1.38372e-10 1.40116e-09 3 1.508667246911498e+00 1.508667246435523e+00 4.75975e-10 4.65901e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.865345647500878e-03 -2.865345731935311e-03 8.44344e-11 5.93323e-10 2 2.516799303620664e+00 2.516799303595937e+00 2.47269e-11 1.67020e-10 3 3.616834461050359e+00 3.616834461170512e+00 1.20153e-10 3.28677e-09 ----------------------------------------------------------------------------------------------------- 29 W 1 -6.621439004488289e+00 -6.621439004722573e+00 2.34284e-10 1.49100e-09 2 3.335473661046238e+00 3.335473660886495e+00 1.59743e-10 1.05688e-09 3 5.102977151586733e+00 5.102977151263303e+00 3.23430e-10 1.69496e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 3.497812078441922e+00 3.497812078369116e+00 7.28058e-11 3.58072e-10 2 4.488154443867126e+00 4.488154443971899e+00 1.04773e-10 2.23535e-10 3 4.343305962187378e+00 4.343305962253135e+00 6.57572e-11 7.48724e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.779970687784162e-01 -1.779970687729714e-01 5.44481e-12 1.17459e-09 2 1.879196821817811e+00 1.879196821910270e+00 9.24589e-11 8.46996e-10 3 8.079757633776623e-01 8.079757635097082e-01 1.32046e-10 4.79398e-09 ----------------------------------------------------------------------------------------------------- 32 W 1 1.232913106892208e+00 1.232913111466462e+00 4.57425e-09 7.37207e-07 * 2 -1.679751968698112e+00 -1.679751967721108e+00 9.77004e-10 2.56050e-09 3 -6.191436134828368e-01 -6.191436434416260e-01 2.99588e-08 4.38004e-08 * ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 2.94675e-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 = Re W | a0 = 3.77741303791 | (Configuration in file "config-ReW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -3.281850468521667e+00 -3.281850468509381e+00 1.22853e-11 1.04588e-09 2 -3.256977959902988e+00 -3.256977959940275e+00 3.72866e-11 2.71061e-10 3 -5.168933728107988e+00 -5.168933728174641e+00 6.66525e-11 2.57723e-10 ----------------------------------------------------------------------------------------------------- 2 Re 1 1.240188337815858e+00 1.240188337828132e+00 1.22746e-11 6.43995e-10 2 -4.988966050632751e+00 -4.988966050630106e+00 2.64500e-12 1.20433e-08 * 3 -5.697934590642722e+00 -5.697934590570699e+00 7.20233e-11 1.22657e-09 ----------------------------------------------------------------------------------------------------- 3 Re 1 1.726236619192922e+00 1.726236619152601e+00 4.03211e-11 4.15512e-10 2 -2.314803414009593e+00 -2.314803414014319e+00 4.72644e-12 3.71589e-10 3 4.151393197040401e+00 4.151393197123712e+00 8.33102e-11 6.26144e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -6.707812482937405e+00 -6.707812482963644e+00 2.62386e-11 1.14349e-09 2 -1.701725897843152e+00 -1.701725897958484e+00 1.15333e-10 8.83113e-10 3 5.024222544011993e+00 5.024222543990806e+00 2.11866e-11 1.18253e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 1.339190741826727e+00 1.339190741635721e+00 1.91006e-10 2.05554e-10 2 7.937402969223014e-01 7.937402968987665e-01 2.35350e-11 1.68145e-09 3 -4.435645902297229e-01 -4.435645902143054e-01 1.54174e-11 6.75762e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -4.898928307299110e-01 -4.898928306702935e-01 5.96175e-11 7.18494e-10 2 -1.255944714340332e+00 -1.255944714348014e+00 7.68208e-12 2.22150e-10 3 -8.713594107489747e-01 -8.713594107305415e-01 1.84333e-11 4.46856e-10 ----------------------------------------------------------------------------------------------------- 7 Re 1 -2.204874608328956e+00 -2.204874608346710e+00 1.77538e-11 1.33857e-10 2 1.389717266229973e+00 1.389717266289258e+00 5.92846e-11 6.74858e-11 3 -2.182485176610882e-01 -2.182485178703886e-01 2.09300e-10 3.63838e-10 ----------------------------------------------------------------------------------------------------- 8 Re 1 -9.317597071370178e-01 -9.317597070074354e-01 1.29582e-10 1.10398e-09 2 -8.931228624938003e+00 -8.931228624984733e+00 4.67306e-11 2.10969e-10 3 2.749556144546815e+00 2.749556144752710e+00 2.05895e-10 5.94116e-10 ----------------------------------------------------------------------------------------------------- 9 Re 1 -6.255658791125761e+00 -6.255658791130503e+00 4.74198e-12 1.08887e-09 2 4.034289787546724e+00 4.034289787558158e+00 1.14344e-11 1.75818e-10 3 -7.432706840948866e+00 -7.432706840944340e+00 4.52616e-12 9.73263e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -7.394205255870993e-01 -7.394205255671181e-01 1.99811e-11 8.06604e-10 2 1.967458847780868e+00 1.967458847555140e+00 2.25728e-10 3.73741e-11 3 8.100549989144509e-01 8.100549990055075e-01 9.10566e-11 2.57318e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 7.128781985417202e+00 7.128781985379861e+00 3.73408e-11 4.73884e-10 2 2.826966283977905e+00 2.826966284178690e+00 2.00785e-10 3.00450e-10 3 7.793210962661151e+00 7.793210962691453e+00 3.03020e-11 4.23811e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -4.132023270305076e+00 -4.132023270310389e+00 5.31308e-12 5.96876e-10 2 1.508498495271274e+00 1.508498495739402e+00 4.68128e-10 2.47015e-09 3 -3.652002592798355e+00 -3.652002592632149e+00 1.66206e-10 1.07667e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 4.762209049255551e+00 4.762209049051321e+00 2.04230e-10 1.90186e-09 2 3.250233206052508e+00 3.250233205902054e+00 1.50454e-10 7.91379e-10 3 -3.308222553702890e+00 -3.308222553697081e+00 5.80824e-12 6.28541e-09 * ----------------------------------------------------------------------------------------------------- 14 W 1 -1.059299277384468e+00 -1.059299277307934e+00 7.65339e-11 8.22328e-10 2 -1.188186265831719e-01 -1.188186267503802e-01 1.67208e-10 1.15565e-10 3 -9.128764795842607e-01 -9.128764796811795e-01 9.69188e-11 3.22184e-09 ----------------------------------------------------------------------------------------------------- 15 Re 1 9.243604749464598e+00 9.243604749299687e+00 1.64912e-10 6.01434e-09 * 2 1.494537270863527e+00 1.494537270928609e+00 6.50817e-11 1.54118e-10 3 1.360063450418077e-01 1.360063449621743e-01 7.96334e-11 1.50443e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -3.218248528662149e+00 -3.218248528714509e+00 5.23599e-11 1.30431e-09 2 6.489068906302730e+00 6.489068906323083e+00 2.03526e-11 1.02476e-09 3 -4.037282106269016e+00 -4.037282106211168e+00 5.78479e-11 1.00767e-09 ----------------------------------------------------------------------------------------------------- 17 Re 1 -3.231674140074357e+00 -3.231674139873519e+00 2.00838e-10 4.98424e-10 2 -2.642866044673878e+00 -2.642866044594390e+00 7.94880e-11 1.07391e-09 3 -5.778950977115087e+00 -5.778950977149634e+00 3.45475e-11 2.23118e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 2.838262883163019e+00 2.838262883245445e+00 8.24261e-11 1.59548e-09 2 3.842163543818757e+00 3.842163544026143e+00 2.07387e-10 1.16899e-09 3 1.327709177168925e+00 1.327709177346921e+00 1.77996e-10 2.51490e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 2.042115053257580e+00 2.042115053273986e+00 1.64055e-11 3.16209e-09 2 -4.414888492559145e+00 -4.414888492195582e+00 3.63563e-10 8.92428e-10 3 4.514330863481970e+00 4.514330863480390e+00 1.58007e-12 9.39815e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -8.230600318290892e-01 -8.230600316773143e-01 1.51775e-10 5.76401e-10 2 4.402907114506780e+00 4.402907114499688e+00 7.09210e-12 1.56427e-09 3 2.331046196085077e+00 2.331046196012614e+00 7.24625e-11 2.91809e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 3.469702553585075e+00 3.469702553604432e+00 1.93574e-11 3.03755e-10 2 -1.043826870520880e+00 -1.043826870427062e+00 9.38185e-11 6.16285e-10 3 -3.407419835246332e+00 -3.407419835234772e+00 1.15601e-11 2.46650e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -7.763386889362081e-01 -7.763386889199638e-01 1.62442e-11 3.38607e-10 2 -8.960041027723077e-01 -8.960041027614646e-01 1.08431e-11 3.57273e-10 3 1.397880944069613e+00 1.397880944075847e+00 6.23457e-12 1.00761e-09 ----------------------------------------------------------------------------------------------------- 23 W 1 9.788080258496209e-01 9.788080259305907e-01 8.09698e-11 1.01169e-09 2 -1.807931076414626e-01 -1.807931075661957e-01 7.52669e-11 5.23757e-10 3 -9.454124223494073e-01 -9.454124223010336e-01 4.83736e-11 2.20965e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 2.471120913191412e+00 2.471120913261173e+00 6.97611e-11 1.67392e-09 2 3.679125564507959e+00 3.679125564610625e+00 1.02666e-10 1.34742e-09 3 1.113392487648225e+00 1.113392487593923e+00 5.43017e-11 1.72546e-09 ----------------------------------------------------------------------------------------------------- 25 Re 1 -2.853524222436574e+00 -2.853524222367631e+00 6.89431e-11 7.70837e-10 2 -5.029080873834432e-01 -5.029080876600602e-01 2.76617e-10 9.86428e-09 * 3 1.143779878997086e-01 1.143779879592209e-01 5.95123e-11 3.01903e-09 ----------------------------------------------------------------------------------------------------- 26 Re 1 3.672709856611018e+00 3.672709856627993e+00 1.69749e-11 1.04656e-09 2 1.962411638721302e+00 1.962411638748296e+00 2.69944e-11 2.56746e-10 3 3.035267870376649e+00 3.035267870581992e+00 2.05343e-10 2.76665e-09 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.942199079989044e+00 -1.942199079739488e+00 2.49556e-10 1.71584e-09 2 1.444761689245135e-01 1.444761687380336e-01 1.86480e-10 4.89179e-10 3 1.401234579322458e+00 1.401234579413156e+00 9.06974e-11 1.17217e-09 ----------------------------------------------------------------------------------------------------- 28 Re 1 1.275462175325324e+00 1.275462175429372e+00 1.04047e-10 1.99020e-10 2 -1.383104388182974e+00 -1.383104388182499e+00 4.74953e-13 5.87517e-11 3 -1.520070691413525e+00 -1.520070691385980e+00 2.75444e-11 4.51251e-10 ----------------------------------------------------------------------------------------------------- 29 Re 1 -3.715416604079127e+00 -3.715416604043098e+00 3.60294e-11 6.62141e-11 2 -3.885872567526411e+00 -3.885872567576212e+00 4.98015e-11 1.66052e-09 3 8.499717385142127e+00 8.499717385129831e+00 1.22959e-11 8.87047e-10 ----------------------------------------------------------------------------------------------------- 30 Re 1 1.773746162818935e+00 1.773746162940476e+00 1.21541e-10 9.84884e-09 * 2 -7.971230417874239e-02 -7.971230437489187e-02 1.96149e-10 3.95519e-10 3 -1.173064827005041e+00 -1.173064826968464e+00 3.65763e-11 6.34611e-10 ----------------------------------------------------------------------------------------------------- 31 Re 1 -2.761661045155194e+00 -2.761661045173004e+00 1.78102e-11 2.79878e-10 2 -1.090701458892114e+00 -1.090701458748136e+00 1.43978e-10 9.66434e-11 3 -1.308518509715487e+00 -1.308518509625919e+00 8.95681e-11 7.79004e-11 ----------------------------------------------------------------------------------------------------- 32 Re 1 1.162575196444264e+00 1.162575196265620e+00 1.78644e-10 5.27264e-10 2 9.035483211542272e-01 9.035483214554837e-01 3.01256e-10 4.12278e-10 3 1.477166990127396e+00 1.477166990103485e+00 2.39113e-11 8.24792e-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 = 2: |F_model - F_numer| error = ----------------------- = 2.46072e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.94675e-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 2.94675e-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.