!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 Supported species : Ag Cu 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 = Ag | a0 = 4.090000152587891 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.765237153279843e-01 2.765237153471869e-01 1.92027e-11 4.60046e-10 2 -1.083734848321260e-03 -1.083734836870007e-03 1.14513e-11 3.34860e-10 3 -3.128574629634642e-01 -3.128574630097697e-01 4.63055e-11 3.33793e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249402746738251e-01 -4.249402747259052e-01 5.20801e-11 2.54223e-10 2 4.102727719222857e-01 4.102727718390365e-01 8.32492e-11 3.52874e-10 3 7.018683542195543e-01 7.018683542127111e-01 6.84319e-12 1.73169e-08 * ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538760695561221e+00 2.538760695486804e+00 7.44169e-11 1.31719e-10 2 2.072835895646305e-01 2.072835896051964e-01 4.05659e-11 9.47731e-11 3 -1.947570793929563e+00 -1.947570793913942e+00 1.56211e-11 1.08311e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.378363943780661e-01 5.378363943787039e-01 6.37823e-13 2.61057e-10 2 5.601956325523487e-01 5.601956326202236e-01 6.78749e-11 1.86369e-10 3 5.494606681307861e-01 5.494606680875314e-01 4.32547e-11 2.56744e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.748886113608403e-01 1.748886111908500e-01 1.69990e-10 2.64801e-10 2 2.493176977997441e-01 2.493176978195406e-01 1.97966e-11 7.87063e-10 3 5.877042686876754e-01 5.877042686853037e-01 2.37177e-12 3.51028e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.985005294734766e-01 -6.985005295842461e-01 1.10770e-10 1.01938e-10 2 4.670983436572809e-01 4.670983436245467e-01 3.27341e-11 5.10076e-10 3 4.614323712569322e-01 4.614323712904169e-01 3.34847e-11 1.53381e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131105030145876e-01 5.131105029741677e-01 4.04199e-11 3.25280e-11 2 -2.246788225161151e+00 -2.246788225106231e+00 5.49192e-11 5.38735e-10 3 -2.487495519619220e+00 -2.487495519397253e+00 2.21967e-10 2.32173e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694132300669754e+00 -1.694132300566369e+00 1.03384e-10 1.04660e-08 * 2 -1.334980945972864e+00 -1.334980945961521e+00 1.13427e-11 8.80677e-10 3 -6.867135198785906e-01 -6.867135200745784e-01 1.95988e-10 3.28454e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182236572407312e+00 -1.182236572407421e+00 1.08358e-13 1.24454e-09 2 -2.261669291980215e+00 -2.261669292043138e+00 6.29234e-11 2.58248e-10 3 -2.334138713719053e+00 -2.334138713709831e+00 9.22196e-12 2.20658e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.253811460216051e-01 -6.253811459343094e-01 8.72957e-11 3.28933e-10 2 1.850006619929780e+00 1.850006619906135e+00 2.36451e-11 3.44554e-10 3 -1.676240734746637e+00 -1.676240734745749e+00 8.88623e-13 5.45096e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621001849001718e-01 1.621001849181385e-01 1.79667e-11 4.64882e-10 2 -1.916102014233509e+00 -1.916102014255003e+00 2.14939e-11 4.89915e-10 3 2.215998540017524e+00 2.215998540022853e+00 5.32818e-12 6.42686e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.541947291408596e-02 3.541947288769162e-02 2.63943e-11 6.93040e-10 2 1.655254063678966e+00 1.655254063594938e+00 8.40277e-11 1.74221e-10 3 1.403964867892592e+00 1.403964867763324e+00 1.29267e-10 2.88931e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524049987225267e-01 -9.524049986109584e-01 1.11568e-10 2.51597e-10 2 -2.272520779222695e+00 -2.272520779254521e+00 3.18265e-11 5.15182e-10 3 -3.083186751108297e+00 -3.083186751068880e+00 3.94165e-11 2.24889e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.434970247244718e-01 2.434970247766720e-01 5.22002e-11 2.19288e-10 2 8.125603186567848e-01 8.125603187028908e-01 4.61060e-11 1.70575e-09 * 3 -2.069227889719050e-01 -2.069227889646967e-01 7.20826e-12 6.66364e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919467418285920e+00 2.919467418504873e+00 2.18953e-10 4.36632e-10 2 -2.634522149579606e-01 -2.634522148792771e-01 7.86835e-11 1.32123e-09 3 1.773051381285868e+00 1.773051381289687e+00 3.81917e-12 4.92404e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200663689479452e+00 1.200663689490424e+00 1.09723e-11 4.30523e-10 2 2.244981772513900e+00 2.244981772524648e+00 1.07483e-11 7.28699e-09 * 3 1.549670399991698e+00 1.549670399973470e+00 1.82283e-11 2.84671e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987726201692859e+00 -1.987726201654654e+00 3.82059e-11 1.58970e-08 * 2 4.956035513618328e-02 4.956035510873845e-02 2.74448e-11 1.87605e-09 * 3 2.146317985695249e+00 2.146317985616990e+00 7.82587e-11 5.16822e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705052112242232e-01 7.705052112059186e-01 1.83046e-11 5.87491e-10 2 7.828012657573510e-01 7.828012656246008e-01 1.32750e-10 7.09341e-10 3 2.665157231085644e-01 2.665157230325436e-01 7.60208e-11 5.47894e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.352653854101836e-01 1.352653853798027e-01 3.03809e-11 3.21425e-10 2 6.862331823772618e-01 6.862331823882284e-01 1.09666e-11 4.78739e-10 3 -7.214820096949004e-01 -7.214820096385652e-01 5.63352e-11 1.96954e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.416272398360836e-01 7.416272398180572e-01 1.80264e-11 4.30808e-10 2 1.373941945530927e-01 1.373941946440431e-01 9.09503e-11 4.88689e-10 3 -7.463005875286137e-01 -7.463005875360440e-01 7.43028e-12 2.21174e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195526868758003e+00 -1.195526868740543e+00 1.74594e-11 8.07451e-10 2 2.791103672967185e-01 2.791103673878538e-01 9.11353e-11 6.37123e-10 3 9.222738062566171e-01 9.222738062699459e-01 1.33288e-11 4.40681e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.051467078254146e-01 3.051467077985875e-01 2.68272e-11 1.63915e-09 * 2 2.207020317722431e+00 2.207020317730290e+00 7.85860e-12 2.88794e-10 3 2.377098055680846e+00 2.377098055766101e+00 8.52549e-11 1.44199e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082677455860407e-01 -6.082677456726348e-01 8.65941e-11 1.09749e-09 2 5.061747907763166e-01 5.061747907582766e-01 1.80399e-11 4.53176e-10 3 -5.442849140948048e-01 -5.442849140325154e-01 6.22894e-11 1.51385e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230070129606104e-03 9.230070137332090e-03 7.72599e-12 3.49168e-10 2 1.186017075877144e-01 1.186017075813344e-01 6.37997e-12 5.30322e-10 3 -8.180586872885312e-01 -8.180586872671077e-01 2.14234e-11 4.33423e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.940279953227843e-01 -7.940279952103126e-01 1.12472e-10 5.82425e-10 2 -8.589799187800837e-01 -8.589799188441921e-01 6.41084e-11 5.09799e-10 3 -2.827700267872410e-01 -2.827700268634364e-01 7.61954e-11 1.19111e-09 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077355975075615e+00 -1.077355975148467e+00 7.28519e-11 2.86327e-10 2 1.733476520545011e+00 1.733476520524790e+00 2.02207e-11 2.44740e-10 3 -2.083233304177690e+00 -2.083233304203095e+00 2.54055e-11 1.63118e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306648071969878e+00 1.306648071878795e+00 9.10836e-11 3.52809e-10 2 -3.771719823149627e+00 -3.771719823058735e+00 9.08926e-11 2.46427e-10 3 1.649794129316837e+00 1.649794129315784e+00 1.05316e-12 2.16178e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137906913609019e+00 -1.137906913635949e+00 2.69307e-11 2.94663e-10 2 1.145970108918273e+00 1.145970108912280e+00 5.99321e-12 2.19701e-10 3 -1.838858235789523e-01 -1.838858235793429e-01 3.90604e-13 1.68783e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.742919163808835e-01 -2.742919163218985e-01 5.89850e-11 5.38116e-10 2 -8.517085174577324e-01 -8.517085175660855e-01 1.08353e-10 2.43117e-10 3 9.851520337229352e-01 9.851520338957006e-01 1.72765e-10 6.38296e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668336067703139e-01 -5.668336067303082e-01 4.00057e-11 2.59220e-10 2 -3.616045707681131e-02 -3.616045712969607e-02 5.28848e-11 1.10701e-10 3 -5.183965595448590e-01 -5.183965595389382e-01 5.92082e-12 2.52478e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.951498057555820e-01 1.951498060216071e-01 2.66025e-10 1.50350e-09 2 -1.135042983216922e+00 -1.135042983182037e+00 3.48850e-11 6.92636e-10 3 1.094664795073435e-01 1.094664795117467e-01 4.40320e-12 1.13336e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153692843066247e+00 1.153692843013229e+00 5.30180e-11 8.55341e-10 2 8.468952851118178e-01 8.468952850880296e-01 2.37882e-11 4.73193e-10 3 9.337691328613007e-01 9.337691328967310e-01 3.54303e-11 6.38841e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.05665e-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 = Cu | a0 = 3.614999771118164 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.525683865372899e-01 2.525683865547304e-01 1.74404e-11 1.62790e-10 2 -7.717097986501160e-02 -7.717097985761245e-02 7.39915e-12 6.23259e-10 3 3.475131155115746e-02 3.475131154078283e-02 1.03746e-11 1.88382e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.880712026886149e-01 -6.880712025553009e-01 1.33314e-10 2.43685e-10 2 1.005958914499344e+00 1.005958914251622e+00 2.47722e-10 2.14793e-10 3 7.562479068187573e-01 7.562479068403772e-01 2.16199e-11 5.56464e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -6.066923024954258e-01 -6.066923026081398e-01 1.12714e-10 5.06172e-10 2 5.227764364707100e-01 5.227764364923533e-01 2.16432e-11 3.24581e-09 * 3 -7.189350054424899e-02 -7.189350055155382e-02 7.30482e-12 3.03113e-09 * ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.130957379308990e-01 7.130957378306723e-01 1.00227e-10 5.87168e-10 2 2.574039571488170e-01 2.574039571445312e-01 4.28585e-12 2.18945e-10 3 5.873573870828815e-01 5.873573870515388e-01 3.13427e-11 3.73862e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.971380450928638e-01 3.971380451444399e-01 5.15761e-11 2.09138e-09 2 -1.223501553712916e-01 -1.223501552917601e-01 7.95315e-11 1.16747e-09 3 8.478966879908093e-01 8.478966880749665e-01 8.41572e-11 5.87859e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -3.172557765845269e-01 -3.172557765764848e-01 8.04207e-12 1.63953e-09 2 -3.593319296354432e-02 -3.593319302143035e-02 5.78860e-11 5.97839e-10 3 -2.209533028685145e+00 -2.209533028649909e+00 3.52367e-11 5.51702e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -6.265091527715786e-01 -6.265091527938470e-01 2.22684e-11 2.46492e-10 2 -7.231344910557146e-01 -7.231344909899743e-01 6.57403e-11 6.14879e-10 3 1.226426106329440e+00 1.226426106303095e+00 2.63451e-11 2.63090e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.447060925886248e+00 -1.447060925855212e+00 3.10358e-11 5.36737e-10 2 2.121686876434924e+00 2.121686876308190e+00 1.26734e-10 1.54375e-09 3 -4.104057689035343e+00 -4.104057688809989e+00 2.25354e-10 8.02181e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.129168131637588e-01 9.129168131992517e-01 3.54928e-11 1.70851e-10 2 -1.415477552979186e-01 -1.415477553280656e-01 3.01470e-11 1.53180e-09 3 9.685268397090473e-01 9.685268397122069e-01 3.15958e-12 6.09196e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.329062844469748e-01 2.329062844053860e-01 4.15888e-11 6.17611e-10 2 -8.072853152015594e-01 -8.072853152258399e-01 2.42805e-11 1.68827e-10 3 1.009868752803367e+00 1.009868752679881e+00 1.23487e-10 3.98577e-09 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.010659152384681e-01 3.010659152408068e-01 2.33874e-12 8.00833e-10 2 1.017403874354091e+00 1.017403874335855e+00 1.82354e-11 2.57466e-10 3 -5.859275977403072e-01 -5.859275978064388e-01 6.61315e-11 1.97095e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.815050876237474e-01 8.815050875146768e-01 1.09071e-10 1.04995e-08 * 2 -1.231205825172436e+00 -1.231205825127749e+00 4.46865e-11 1.19952e-10 3 2.249731271834470e-01 2.249731272137455e-01 3.02986e-11 6.15134e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.057480388551495e+00 -1.057480388491524e+00 5.99714e-11 4.68732e-10 2 -4.416368476805523e-01 -4.416368477457427e-01 6.51904e-11 2.49974e-09 * 3 -1.131686850125456e+00 -1.131686849959781e+00 1.65674e-10 1.69753e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.752400240265717e-01 4.752400240296119e-01 3.04023e-12 3.99686e-10 2 -4.912190545265769e-01 -4.912190545887567e-01 6.21798e-11 2.63813e-10 3 -6.452762403173613e-01 -6.452762403523974e-01 3.50361e-11 6.16952e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.674982710181953e+00 1.674982710381945e+00 1.99992e-10 6.69102e-10 2 2.417701832402769e+00 2.417701832412802e+00 1.00329e-11 6.67262e-11 3 1.747334476234202e+00 1.747334476167887e+00 6.63150e-11 5.67065e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.376323910116172e+00 -1.376323910109211e+00 6.96065e-12 7.51907e-10 2 1.490456599057670e-02 1.490456593409760e-02 5.64791e-11 4.48369e-10 3 2.143838740075189e+00 2.143838739995890e+00 7.92983e-11 1.68860e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.010184676283012e+00 1.010184676456579e+00 1.73567e-10 2.73312e-10 2 8.476612119259361e-01 8.476612118718457e-01 5.40904e-11 7.50351e-10 3 -3.746575935503543e-01 -3.746575935742520e-01 2.38978e-11 5.71740e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.277094465177711e-01 -2.277094466307760e-01 1.13005e-10 1.36749e-08 * 2 -1.684068668333065e+00 -1.684068668258805e+00 7.42604e-11 1.57573e-10 3 -6.871411673517975e-01 -6.871411672477024e-01 1.04095e-10 7.33023e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -5.819448002221072e-01 -5.819448003935963e-01 1.71489e-10 8.15152e-10 2 3.400017290008777e-01 3.400017290926075e-01 9.17297e-11 1.47214e-09 3 -9.071088134035266e-01 -9.071088135165050e-01 1.12978e-10 1.09520e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.179120528583893e-01 6.179120528486162e-01 9.77318e-12 1.47968e-09 2 8.097399763006641e-02 8.097399770490893e-02 7.48425e-11 6.69114e-10 3 -4.351597219406638e-01 -4.351597219392627e-01 1.40105e-12 3.05467e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.052738507526920e-01 -6.052738507473315e-01 5.36049e-12 3.03777e-10 2 -4.957614916792757e+00 -4.957614916794125e+00 1.36868e-12 4.33966e-10 3 2.475561460330705e+00 2.475561460309798e+00 2.09073e-11 2.51223e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.481329760669460e+00 4.481329760687037e+00 1.75771e-11 2.85994e-10 2 -1.865963459308541e+00 -1.865963459299230e+00 9.31077e-12 9.68464e-10 3 -2.139614466549882e+00 -2.139614466572784e+00 2.29021e-11 1.42043e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.990013213009323e-01 -7.990013213430959e-01 4.21636e-11 3.42566e-10 2 7.289208807942709e-01 7.289208808179226e-01 2.36517e-11 5.54403e-10 3 -8.861004460087788e-01 -8.861004460090603e-01 2.81553e-13 1.76798e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.600338072735579e+00 -1.600338072679038e+00 5.65412e-11 8.37051e-10 2 9.059350523332881e-01 9.059350523839558e-01 5.06677e-11 4.45439e-10 3 2.853341095502891e+00 2.853341095366360e+00 1.36532e-10 2.28274e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 7.006050741743794e-01 7.006050741562508e-01 1.81286e-11 4.98899e-10 2 1.838979491581290e-01 1.838979491339404e-01 2.41885e-11 4.01963e-10 3 -9.957159127593916e-02 -9.957159127035548e-02 5.58369e-12 2.05367e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.586726148393801e+00 1.586726148229795e+00 1.64006e-10 5.91294e-10 2 1.663704691156113e-01 1.663704690404927e-01 7.51186e-11 6.50426e-10 3 -5.446520116067861e+00 -5.446520116150672e+00 8.28111e-11 6.34046e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -2.725708270901975e+00 -2.725708270926095e+00 2.41198e-11 5.49666e-10 2 -2.435093645095758e+00 -2.435093644810379e+00 2.85379e-10 7.57809e-10 3 5.513565026301812e-01 5.513565026335324e-01 3.35121e-12 5.65190e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.954796054217097e+00 -2.954796054179398e+00 3.76992e-11 2.46743e-10 2 -6.334104092627864e-01 -6.334104093064435e-01 4.36572e-11 4.04488e-10 3 2.294116066472233e+00 2.294116066481568e+00 9.33520e-12 8.51456e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -2.130969922923122e+00 -2.130969922800578e+00 1.22544e-10 5.14522e-10 2 2.407778491566831e+00 2.407778491408260e+00 1.58571e-10 5.56656e-10 3 -4.487587015787833e-01 -4.487587016396571e-01 6.08739e-11 1.24576e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.014920189263134e+00 -1.014920189257238e+00 5.89595e-12 8.08500e-10 2 3.570715175047681e-02 3.570715168595203e-02 6.45248e-11 3.88324e-10 3 -9.930701328782634e-01 -9.930701327762157e-01 1.02048e-10 5.82188e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.573327319921906e-01 1.573327319575048e-01 3.46858e-11 5.72400e-10 2 7.413641509962126e-01 7.413641508363439e-01 1.59869e-10 3.53111e-10 3 1.947549891836185e+00 1.947549892067252e+00 2.31067e-10 1.89885e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.364546139314712e+00 4.364546139339829e+00 2.51168e-11 2.45241e-09 * 2 1.851187174354581e+00 1.851187174377897e+00 2.33165e-11 5.89631e-10 3 1.496931304503217e+00 1.496931304643125e+00 1.39907e-10 1.15735e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 3.78938e-09 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 = Ag Cu | a0 = 3.8910060034753764 | (Configuration in file "config-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 -1.568815760492193e+00 -1.568815760339028e+00 1.53164e-10 5.13705e-10 2 -4.674481345361642e-01 -4.674481345366041e-01 4.39870e-13 2.65873e-10 3 -8.847880509805615e-01 -8.847880509741533e-01 6.40821e-12 5.63307e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.913619649765905e-01 9.913619650171445e-01 4.05540e-11 2.92988e-10 2 2.363272284941456e+00 2.363272284969755e+00 2.82996e-11 1.82898e-10 3 -8.565566735091985e-01 -8.565566733474054e-01 1.61793e-10 5.17113e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 8.757701199349081e-01 8.757701200380508e-01 1.03143e-10 6.62120e-10 2 -1.486366100003736e+00 -1.486366100014467e+00 1.07310e-11 1.99119e-10 3 2.859946180480431e+00 2.859946180418508e+00 6.19225e-11 3.64087e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -1.902350242888915e+00 -1.902350242875570e+00 1.33455e-11 6.20831e-10 2 8.996789052604369e-01 8.996789051186602e-01 1.41777e-10 3.30058e-10 3 -1.314232868856361e+00 -1.314232868886486e+00 3.01250e-11 1.73422e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 9.107615433763634e-01 9.107615435263712e-01 1.50008e-10 2.79018e-10 2 6.972581985595343e-01 6.972581985830215e-01 2.34872e-11 1.55834e-10 3 -7.888892933124557e-02 -7.888892934066202e-02 9.41645e-12 6.86333e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.849908838806561e-01 -7.849908838504256e-01 3.02305e-11 2.73304e-10 2 9.302296066999198e-02 9.302296070723022e-02 3.72382e-11 2.26989e-10 3 1.022108018250344e+00 1.022108018229962e+00 2.03821e-11 2.10872e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -8.670019482132211e-01 -8.670019481469827e-01 6.62383e-11 2.60018e-10 2 7.086485364312866e-01 7.086485364374875e-01 6.20093e-12 5.34809e-10 3 -7.034761361149298e-02 -7.034761368112015e-02 6.96272e-11 3.36912e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 5.986748079503288e-01 5.986748079382114e-01 1.21174e-11 3.22776e-10 2 -3.339144475336409e-02 -3.339144476272266e-02 9.35857e-12 3.58274e-10 3 -3.690584638125907e-01 -3.690584635816671e-01 2.30924e-10 8.01755e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.244639757320567e-01 9.244639754591737e-01 2.72883e-10 3.00314e-10 2 -1.155188440826615e-01 -1.155188440402729e-01 4.23886e-11 2.76239e-10 3 1.132892578919227e+00 1.132892578839073e+00 8.01541e-11 1.08309e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -2.165851742616203e+00 -2.165851742481720e+00 1.34484e-10 4.85960e-10 2 4.613353865806046e-01 4.613353865675978e-01 1.30068e-11 2.11503e-10 3 -2.208516920634594e+00 -2.208516920484016e+00 1.50578e-10 2.42152e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.024141572762434e+00 -1.024141572796892e+00 3.44578e-11 1.82835e-10 2 -1.449316879410358e+00 -1.449316879342340e+00 6.80183e-11 8.70852e-11 3 8.325876264801056e-01 8.325876264102017e-01 6.99040e-11 3.29456e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.144607730437101e-01 8.144607728879707e-01 1.55739e-10 8.85881e-10 2 -8.890483902261387e-01 -8.890483899636418e-01 2.62497e-10 5.00668e-10 3 1.884354293369885e-01 1.884354295141751e-01 1.77187e-10 3.09861e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 5.195624157176424e-01 5.195624155048432e-01 2.12799e-10 1.09580e-10 2 -4.235595351665922e-01 -4.235595351674102e-01 8.18012e-13 5.27515e-10 3 2.286359123370699e-01 2.286359123175687e-01 1.95012e-11 3.69029e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 8.041568853052254e-01 8.041568853155835e-01 1.03580e-11 4.02399e-10 2 1.204219956534783e+00 1.204219956375543e+00 1.59240e-10 1.06573e-09 3 -2.292321163025641e+00 -2.292321162745022e+00 2.80619e-10 8.63646e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -5.024637016014305e-01 -5.024637015568016e-01 4.46289e-11 2.61340e-10 2 -2.122439025506887e+00 -2.122439025593432e+00 8.65445e-11 1.25001e-09 3 2.042368098628224e+00 2.042368098457294e+00 1.70930e-10 1.18686e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.061460379904815e+00 1.061460379941505e+00 3.66902e-11 2.03347e-10 2 4.368083071912954e-01 4.368083073500119e-01 1.58716e-10 9.70832e-10 3 2.792715888942136e+00 2.792715888849560e+00 9.25757e-11 2.08523e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 7.751238201415686e-01 7.751238201537576e-01 1.21890e-11 4.95506e-10 2 6.325510731975249e-01 6.325510730617229e-01 1.35802e-10 5.74371e-10 3 4.691585554517980e-01 4.691585555052227e-01 5.34248e-11 6.00505e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.530695852527997e+00 1.530695852495360e+00 3.26368e-11 3.64363e-09 * 2 -4.695280369209202e-01 -4.695280369373069e-01 1.63867e-11 8.18086e-10 3 2.177231222774913e+00 2.177231222883096e+00 1.08184e-10 4.18190e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 2.418290562475240e-01 2.418290564070583e-01 1.59534e-10 7.85352e-11 2 8.543828507538961e-01 8.543828507333123e-01 2.05838e-11 2.75482e-10 3 -1.016529990226351e+00 -1.016529990201889e+00 2.44622e-11 1.51412e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 8.655673170201892e-01 8.655673170223073e-01 2.11808e-12 6.79925e-10 2 1.613516425663606e-01 1.613516425013656e-01 6.49950e-11 5.35398e-10 3 -1.077630463424287e+00 -1.077630463295133e+00 1.29154e-10 2.21923e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.334402014095206e+00 -1.334402013850677e+00 2.44528e-10 5.84120e-08 * 2 6.703182518474773e-01 6.703182517682491e-01 7.92282e-11 4.69544e-10 3 -1.343639904112783e+00 -1.343639904081689e+00 3.10936e-11 2.96851e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -7.777860297326560e-01 -7.777860298293070e-01 9.66510e-11 5.81751e-10 2 1.086605156711362e-01 1.086605157249952e-01 5.38590e-11 8.25209e-10 3 3.520301125251813e-01 3.520301125384297e-01 1.32483e-11 2.34519e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 9.946983739119050e-01 9.946983739495813e-01 3.76763e-11 2.77514e-10 2 1.957324098555042e-01 1.957324099283590e-01 7.28549e-11 7.45417e-10 3 6.615848310814946e-01 6.615848310276804e-01 5.38142e-11 4.88175e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -2.591707069470650e-01 -2.591707069401522e-01 6.91280e-12 4.31180e-10 2 -7.729321684230307e-02 -7.729321693819512e-02 9.58920e-11 1.03949e-09 3 -4.527001541863900e-01 -4.527001544324569e-01 2.46067e-10 2.60574e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -2.047539733816599e+00 -2.047539733726926e+00 8.96732e-11 8.48463e-09 * 2 -2.128440585528228e+00 -2.128440585663715e+00 1.35487e-10 2.72807e-10 3 -2.612264178044384e+00 -2.612264178062215e+00 1.78311e-11 1.98162e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 2.205087765720679e-01 2.205087767152090e-01 1.43141e-10 4.76486e-10 2 2.124784317918069e+00 2.124784318273134e+00 3.55065e-10 1.95688e-10 3 -1.684963593784609e+00 -1.684963593936641e+00 1.52032e-10 4.82638e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 -4.426095207568238e-01 -4.426095206814954e-01 7.53284e-11 5.31429e-10 2 -3.885619441431629e+00 -3.885619441704302e+00 2.72673e-10 1.14181e-09 3 3.768363541151536e+00 3.768363541554784e+00 4.03247e-10 2.55541e-09 * ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.592781363539857e+00 -1.592781363540617e+00 7.59171e-13 8.56850e-11 2 2.499233643926021e+00 2.499233643716447e+00 2.09574e-10 4.66355e-10 3 1.565693247057726e+00 1.565693247049882e+00 7.84395e-12 1.16900e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 3.297648146736762e+00 3.297648146646890e+00 8.98717e-11 1.12165e-09 2 -1.248551306117076e+00 -1.248551306168478e+00 5.14024e-11 1.97614e-10 3 -3.458688773900062e+00 -3.458688773898722e+00 1.33982e-12 4.09892e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -7.338591526453334e-01 -7.338591525314568e-01 1.13877e-10 1.09639e-09 2 -9.974746634219993e-01 -9.974746634055384e-01 1.64609e-11 1.35996e-09 3 -1.244202206426971e-01 -1.244202207013277e-01 5.86306e-11 2.20996e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.739909341422651e-01 -7.739909341322935e-01 9.97158e-12 5.82263e-10 2 -1.507860454094623e-02 -1.507860444081279e-02 1.00133e-10 3.31041e-10 3 -8.448172078966655e-01 -8.448172079791796e-01 8.25141e-11 5.61365e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.351011099031203e+00 1.351011098910435e+00 1.20769e-10 2.51484e-08 * 2 1.697814966583626e+00 1.697814966637223e+00 5.35973e-11 2.54458e-09 * 3 5.966139265627411e-01 5.966139266567299e-01 9.39887e-11 7.30052e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 6.64076e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.05665e-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 1.05665e-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.