!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 Supported species : Fe Mn 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 = 3.5673227310180664 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.299636773515860e-01 5.299636773623330e-01 1.07470e-11 9.89604e-11 2 -1.398842103922727e+00 -1.398842103922809e+00 8.26006e-14 1.79081e-11 3 -1.396105503396710e+00 -1.396105503401917e+00 5.20717e-12 9.59965e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.824388266800276e+00 -2.824388266801342e+00 1.06626e-12 4.54602e-10 2 2.319418847254940e+00 2.319418847272432e+00 1.74918e-11 2.22717e-10 3 2.952052577841064e-01 2.952052577841485e-01 4.21330e-14 1.16055e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.387805868621377e-01 3.387805868266976e-01 3.54401e-11 7.91903e-11 2 1.987873896584616e-01 1.987873896544000e-01 4.06156e-12 6.95769e-11 3 -5.425099808525415e-01 -5.425099809160657e-01 6.35242e-11 2.89779e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 8.569547760278952e-01 8.569547760413293e-01 1.34341e-11 2.07681e-10 2 1.916202196003047e+00 1.916202196017984e+00 1.49372e-11 1.80086e-10 3 1.705110508965479e+00 1.705110508948180e+00 1.72988e-11 2.60251e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.962848963468902e+00 1.962848963445449e+00 2.34535e-11 1.33808e-10 2 -2.542653450039912e+00 -2.542653450042783e+00 2.87015e-12 2.42428e-11 3 3.407819311907122e-01 3.407819311921235e-01 1.41126e-12 2.04164e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.028734504771405e-01 -2.028734504929999e-01 1.58593e-11 7.29146e-11 2 8.058204608520393e-01 8.058204608464890e-01 5.55034e-12 3.28234e-10 3 3.632721325319225e-01 3.632721325320299e-01 1.07414e-13 3.45632e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.184219221222727e+00 1.184219221219101e+00 3.62577e-12 1.37381e-10 2 -3.210855547739097e+00 -3.210855547641847e+00 9.72502e-11 2.25356e-10 3 -3.344159624367846e+00 -3.344159624359878e+00 7.96785e-12 4.43149e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.287101642697756e+00 -1.287101642699664e+00 1.90825e-12 3.59335e-11 2 -7.947275202143855e-01 -7.947275202288860e-01 1.45005e-11 1.21019e-10 3 -1.140725133793675e+00 -1.140725133808411e+00 1.47367e-11 4.41748e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575024537432094e-03 -3.575024540217414e-03 2.78532e-12 7.01272e-11 2 -1.017755240598461e+00 -1.017755240571234e+00 2.72278e-11 1.44411e-10 3 -6.781700899704290e-01 -6.781700899826931e-01 1.22641e-11 3.61081e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.078813522721701e+00 -1.078813522715438e+00 6.26299e-12 3.92368e-11 2 8.079810409210068e-01 8.079810409603737e-01 3.93670e-11 1.84846e-10 3 -1.517535569703561e+00 -1.517535569716245e+00 1.26841e-11 2.36415e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.404060492435388e+00 -1.404060492421489e+00 1.38991e-11 1.33485e-09 * 2 -1.200261139235739e+00 -1.200261139177615e+00 5.81240e-11 3.70997e-10 3 1.736935784811360e+00 1.736935784875264e+00 6.39042e-11 1.14900e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.799440542385977e-01 3.799440542305170e-01 8.08076e-12 2.66322e-10 2 5.223732920485523e-01 5.223732920581659e-01 9.61353e-12 1.77285e-10 3 8.547251282880017e-01 8.547251282644490e-01 2.35527e-11 1.73249e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.852183663888084e+00 -1.852183663937585e+00 4.95017e-11 1.62511e-10 2 -3.000599558958363e+00 -3.000599558947401e+00 1.09628e-11 3.03793e-10 3 -4.133934534048052e+00 -4.133934534053487e+00 5.43476e-12 2.73810e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.115287293688864e+00 1.115287293596810e+00 9.20541e-11 5.93710e-11 2 2.453510993634591e+00 2.453510993526527e+00 1.08063e-10 1.45275e-10 3 -1.400280697804070e+00 -1.400280697775322e+00 2.87488e-11 4.91601e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.804238550034964e+00 3.804238550010029e+00 2.49347e-11 3.73986e-10 2 -3.870097874221925e+00 -3.870097874208314e+00 1.36104e-11 2.40838e-08 * 3 6.779468520614002e-01 6.779468520471981e-01 1.42021e-11 5.74490e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.859091845204517e-01 1.859091845592968e-01 3.88451e-11 3.60572e-10 2 3.414508797476777e+00 3.414508797452307e+00 2.44702e-11 4.49094e-10 3 1.672629523494827e+00 1.672629523488435e+00 6.39178e-12 1.63611e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.477370205444982e-01 3.477370205455045e-01 1.00636e-12 8.28237e-11 2 4.043674920574862e-01 4.043674920451202e-01 1.23659e-11 1.45407e-10 3 1.038700287962140e-02 1.038700289208032e-02 1.24589e-11 5.68091e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.546591268870881e-01 -7.546591268752578e-01 1.18303e-11 4.88352e-10 2 7.032068327726319e-01 7.032068328650172e-01 9.23853e-11 5.42421e-10 3 1.117666207561179e+00 1.117666207595676e+00 3.44975e-11 1.63240e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.184591495005389e-01 2.184591495028173e-01 2.27843e-12 1.57407e-10 2 7.209744599831417e-01 7.209744599692895e-01 1.38521e-11 1.87517e-10 3 -7.547148969452943e-01 -7.547148969365055e-01 8.78875e-12 2.41188e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.446821911028816e+00 1.446821911040158e+00 1.13423e-11 5.26026e-11 2 3.798086479537187e-01 3.798086480557778e-01 1.02059e-10 2.62008e-10 3 -6.749066864603794e-01 -6.749066864706091e-01 1.02297e-11 1.97441e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.069207131644649e+00 -2.069207131514138e+00 1.30510e-10 1.43652e-10 2 -5.118865193590056e-02 -5.118865199214510e-02 5.62445e-11 3.30286e-09 * 3 1.488038623849047e+00 1.488038623818429e+00 3.06180e-11 1.05849e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 8.677408513016429e-01 8.677408512926539e-01 8.98903e-12 1.45279e-10 2 3.059033687146913e+00 3.059033687140789e+00 6.12355e-12 5.46104e-10 3 2.420237289459630e+00 2.420237289452597e+00 7.03348e-12 1.47133e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.989202774578917e-01 -1.989202774298451e-01 2.80466e-11 1.74751e-10 2 4.114804016140313e-01 4.114804015806595e-01 3.33717e-11 6.78434e-11 3 3.161667315098719e-01 3.161667314823670e-01 2.75049e-11 9.69089e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.682621832382538e-01 -7.682621832324940e-01 5.75984e-12 3.51420e-10 2 -4.709221134301522e-01 -4.709221134132899e-01 1.68623e-11 1.07585e-09 3 -9.048378429546234e-01 -9.048378429619212e-01 7.29772e-12 9.05022e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -5.329454971955933e-01 -5.329454971740174e-01 2.15759e-11 1.49473e-10 2 -6.911822561221715e-01 -6.911822560898946e-01 3.22770e-11 9.83141e-11 3 -1.072121655575055e-01 -1.072121654882146e-01 6.92910e-11 1.67009e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.682385723418167e+00 -1.682385723320736e+00 9.74305e-11 2.27150e-09 * 2 1.535351212001288e+00 1.535351212083005e+00 8.17171e-11 2.66679e-10 3 -1.757504495153789e+00 -1.757504495119069e+00 3.47202e-11 3.26650e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.630884313468656e+00 1.630884313462108e+00 6.54787e-12 9.94538e-10 2 -4.069394474492885e+00 -4.069394474542578e+00 4.96927e-11 3.12063e-10 3 9.109892651052852e-01 9.109892651125913e-01 7.30604e-12 3.56643e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.798269046795126e+00 -1.798269046738670e+00 5.64560e-11 1.14392e-10 2 1.830522639444253e+00 1.830522639447900e+00 3.64664e-12 3.85918e-10 3 -2.417893975050455e-01 -2.417893975118837e-01 6.83822e-12 9.71453e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.969171358398297e-01 -7.969171356696527e-01 1.70177e-10 6.26228e-10 2 -1.023517767453772e+00 -1.023517767403657e+00 5.01157e-11 3.56823e-10 3 1.041818126336574e+00 1.041818126255031e+00 8.15428e-11 4.04670e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.432309513831687e-02 -5.432309513249034e-02 5.82653e-12 1.60806e-10 2 1.894996040643909e+00 1.894996040623008e+00 2.09011e-11 5.26355e-11 3 2.219010980400860e+00 2.219010980372021e+00 2.88396e-11 2.06311e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.018731775006826e+00 1.018731775015211e+00 8.38440e-12 5.52063e-10 2 -7.786940531236635e-01 -7.786940532084874e-01 8.48239e-11 1.16919e-08 * 3 4.087359478475066e-01 4.087359478959595e-01 4.84529e-11 1.00714e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.420363952905588e+00 1.420363952937684e+00 3.20961e-11 3.07280e-10 2 7.423473200223678e-01 7.423473200285243e-01 6.15652e-12 4.18215e-09 * 3 1.014729324436139e+00 1.014729324436312e+00 1.73417e-13 1.03158e-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 discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.19947e-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. MONOATOMIC STRUCTURE -- Species = Mn | a0 = 3.686410903930664 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 5.447575609558628e-01 5.447575609579509e-01 2.08811e-12 1.19481e-11 2 5.353782906468401e-01 5.353782906450224e-01 1.81766e-12 1.04018e-10 3 6.683736151944153e-01 6.683736151950123e-01 5.96967e-13 3.80390e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -9.350523113675421e-01 -9.350523113707752e-01 3.23308e-12 1.24855e-10 2 -1.499546194184703e-01 -1.499546194069822e-01 1.14881e-11 1.14971e-10 3 2.937649360917358e-01 2.937649360951465e-01 3.41066e-12 8.04965e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -4.869355656848746e-01 -4.869355656875041e-01 2.62945e-12 3.04468e-11 2 7.272392660734617e-01 7.272392660698455e-01 3.61622e-12 5.07100e-11 3 -3.526022977166168e-01 -3.526022977069023e-01 9.71445e-12 8.34118e-11 ----------------------------------------------------------------------------------------------------- 4 Mn 1 7.931003142995706e-01 7.931003143112219e-01 1.16512e-11 9.58901e-10 * 2 -2.084476998274424e-01 -2.084476998361895e-01 8.74717e-12 1.79715e-10 3 -2.433626658617643e-01 -2.433626658694805e-01 7.71624e-12 1.19620e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.660886567137357e-01 1.660886567173380e-01 3.60231e-12 1.68985e-11 2 1.414818510149378e-01 1.414818510224862e-01 7.54835e-12 1.46448e-10 3 1.499645895157607e-01 1.499645895039910e-01 1.17697e-11 6.53131e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 5.870945915254185e-02 5.870945915061890e-02 1.92295e-12 1.08009e-08 * 2 -2.113898334743816e-01 -2.113898334728700e-01 1.51157e-12 3.90442e-11 3 4.140713615730356e-01 4.140713615857363e-01 1.27007e-11 1.76904e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -4.634262592407355e-01 -4.634262592385363e-01 2.19930e-12 2.30322e-09 * 2 3.307055876150601e-01 3.307055876084152e-01 6.64496e-12 1.12626e-10 3 -2.631267064877270e-01 -2.631267064862966e-01 1.43036e-12 1.55324e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 3.086803492464851e-01 3.086803492591306e-01 1.26455e-11 6.85503e-11 2 4.384291121399430e-01 4.384291121377352e-01 2.20779e-12 2.71959e-10 3 -3.078593400263333e-01 -3.078593400305071e-01 4.17383e-12 2.07732e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -2.388545714195416e-01 -2.388545714181547e-01 1.38686e-12 1.54153e-10 2 -5.083420518817947e-01 -5.083420518658852e-01 1.59095e-11 1.30173e-10 3 -3.861458591776043e-01 -3.861458591676893e-01 9.91501e-12 1.05716e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -9.867927532822397e-02 -9.867927532680122e-02 1.42275e-12 3.18884e-10 2 7.766220982288152e-01 7.766220982338951e-01 5.07983e-12 1.45387e-11 3 -2.469489613381654e-01 -2.469489613313768e-01 6.78857e-12 6.02427e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 5.413568685340359e-01 5.413568685355825e-01 1.54665e-12 5.78365e-11 2 -1.265625453328198e+00 -1.265625453314546e+00 1.36520e-11 1.70919e-09 * 3 1.070185122900091e+00 1.070185122903688e+00 3.59690e-12 4.11853e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -2.768575988410266e-01 -2.768575988471105e-01 6.08391e-12 7.59671e-11 2 6.182465395553390e-01 6.182465395527605e-01 2.57849e-12 7.31714e-11 3 4.854111847291085e-01 4.854111847247637e-01 4.34475e-12 9.91494e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 7.232257567351548e-01 7.232257567382462e-01 3.09142e-12 5.74486e-11 2 -1.537735827114298e-01 -1.537735827142804e-01 2.85066e-12 1.84696e-10 3 1.782549160367538e-01 1.782549160411159e-01 4.36212e-12 5.46999e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -4.933235263599283e-01 -4.933235263634395e-01 3.51119e-12 7.00064e-11 2 -2.775119656596814e-01 -2.775119656660634e-01 6.38195e-12 6.80218e-09 * 3 2.475979353301119e-01 2.475979353150669e-01 1.50450e-11 1.57330e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -6.383330638095072e-01 -6.383330638119478e-01 2.44060e-12 1.21892e-09 * 2 -1.750327842784078e-01 -1.750327842964560e-01 1.80482e-11 1.88892e-09 * 3 6.696730662518689e-02 6.696730660577216e-02 1.94147e-11 6.39732e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 3.404549386655132e-01 3.404549386824008e-01 1.68875e-11 1.44350e-09 * 2 -5.989080047010608e-01 -5.989080047080787e-01 7.01794e-12 1.68355e-10 3 -2.373743346235999e-01 -2.373743346363763e-01 1.27764e-11 3.90351e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 2.528552899263653e-01 2.528552899318374e-01 5.47207e-12 4.21385e-10 2 4.296204690371240e-01 4.296204690645583e-01 2.74342e-11 2.38780e-10 3 9.411794933250153e-02 9.411794933624411e-02 3.74258e-12 8.36275e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.913462461318152e-01 -5.913462461060146e-01 2.58006e-11 3.95100e-10 2 -1.977535466643511e-01 -1.977535466622883e-01 2.06285e-12 2.72252e-10 3 -6.779036900745479e-01 -6.779036901123312e-01 3.77833e-11 5.34001e-11 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -4.414432152278544e-01 -4.414432152143506e-01 1.35038e-11 7.37676e-11 2 1.119373380936803e-01 1.119373380804313e-01 1.32490e-11 7.94596e-11 3 1.542093601144907e-01 1.542093602108698e-01 9.63791e-11 8.59026e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.819642136104181e-01 -2.819642136227292e-01 1.23111e-11 1.73078e-11 2 -5.833221468721005e-01 -5.833221468821076e-01 1.00071e-11 4.48092e-11 3 -1.261717606978116e-01 -1.261717607005921e-01 2.78050e-12 3.27617e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 6.250990031446756e-01 6.250990032222181e-01 7.75425e-11 4.00353e-10 2 -7.450198402885894e-01 -7.450198402644777e-01 2.41117e-11 1.91298e-11 3 5.352817803852080e-01 5.352817803645143e-01 2.06937e-11 3.07884e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 5.283163853980031e-01 5.283163853838146e-01 1.41884e-11 1.45324e-10 2 3.096555760513299e-01 3.096555760436835e-01 7.64638e-12 1.17847e-10 3 7.136696676402934e-01 7.136696676143737e-01 2.59197e-11 1.57625e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -6.249637343820429e-01 -6.249637343895220e-01 7.47913e-12 1.33242e-11 2 7.345939680644966e-01 7.345939680670499e-01 2.55329e-12 6.51142e-10 3 -6.466389168135760e-01 -6.466389168028917e-01 1.06843e-11 5.46282e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.812505123647497e-01 3.812505123772342e-01 1.24845e-11 1.88618e-10 2 -3.322901941639154e-01 -3.322901941197245e-01 4.41909e-11 1.17163e-10 3 -5.243077080129509e-01 -5.243077080150687e-01 2.11775e-12 5.44007e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 4.961848074996336e-01 4.961848074796722e-01 1.99614e-11 1.72484e-10 2 2.154649716068530e-01 2.154649716374143e-01 3.05613e-11 3.67134e-10 3 -3.123254635999231e-01 -3.123254635889138e-01 1.10093e-11 1.87115e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -2.983966048523864e-01 -2.983966048506122e-01 1.77425e-12 2.49779e-10 2 -3.034593234878182e-01 -3.034593234943658e-01 6.54760e-12 4.04515e-11 3 3.108841076474498e-01 3.108841077065344e-01 5.90846e-11 3.79803e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 5.018166237540186e-01 5.018166237497454e-01 4.27314e-12 5.11571e-11 2 6.931375870290909e-01 6.931375870593161e-01 3.02252e-11 1.81671e-11 3 -3.112567829871926e-01 -3.112567830047271e-01 1.75346e-11 7.21909e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 2.585288009248683e-01 2.585288009228436e-01 2.02471e-12 4.37020e-11 2 -1.772429971864686e-01 -1.772429972086024e-01 2.21339e-11 4.49401e-11 3 -2.338407849592324e-01 -2.338407849567504e-01 2.48207e-12 5.15207e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 4.291138912707135e-01 4.291138912469376e-01 2.37759e-11 1.71683e-10 2 8.087419684195606e-01 8.087419684302682e-01 1.07077e-11 6.63650e-11 3 6.136049302080736e-01 6.136049302205776e-01 1.25040e-11 1.25206e-09 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 -4.347367794269859e-01 -4.347367794366467e-01 9.66083e-12 1.79161e-11 2 -2.449807490290548e-01 -2.449807490243270e-01 4.72788e-12 6.46636e-11 3 -5.770773298970531e-01 -5.770773299285633e-01 3.15102e-11 1.39310e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.634017699351233e-01 -5.634017699059963e-01 2.91269e-11 1.81795e-10 2 -1.967938583874643e-01 -1.967938583948531e-01 7.38876e-12 2.19077e-10 3 -2.516377130226329e-01 -2.516377130237803e-01 1.14742e-12 3.14693e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -8.182448296792137e-02 -8.182448296773168e-02 1.89695e-13 6.22932e-10 2 -5.414059722159024e-01 -5.414059722560559e-01 4.01535e-11 1.32230e-10 3 -2.977784480274855e-01 -2.977784480229628e-01 4.52272e-12 1.88950e-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 = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 6.24989e-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. MIXED STRUCTURE -- Species = Fe Mn | a0 = 3.6455051751448075 | (Configuration in file "config-FeMn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 6.928499684726547e-02 6.928499684885478e-02 1.58931e-12 5.82609e-11 2 3.224213508664532e-01 3.224213508735663e-01 7.11314e-12 5.10733e-11 3 2.352888308021916e-01 2.352888308138561e-01 1.16645e-11 9.56357e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -1.823188774276065e+00 -1.823188774273860e+00 2.20490e-12 1.78028e-10 2 8.162582075921665e-01 8.162582075680966e-01 2.40699e-11 1.26154e-10 3 -1.132333383914681e+00 -1.132333383904732e+00 9.94893e-12 7.51945e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.363201327855018e+00 1.363201327855526e+00 5.07594e-13 1.03811e-10 2 -6.469938778537460e-01 -6.469938778565294e-01 2.78344e-12 1.98835e-10 3 6.102073909548593e-01 6.102073909651734e-01 1.03141e-11 4.45921e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.192851047373410e-01 1.192851047441439e-01 6.80288e-12 3.90114e-10 2 7.978181469830404e-01 7.978181469886982e-01 5.65781e-12 5.01794e-11 3 6.380790810657180e-02 6.380790809798226e-02 8.58955e-12 1.48232e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 5.928128462361784e-01 5.928128462436802e-01 7.50189e-12 1.11506e-10 2 1.952942211624497e-01 1.952942211409029e-01 2.15467e-11 1.14255e-10 3 8.441524987387206e-01 8.441524987363566e-01 2.36400e-12 2.87932e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.216146908244598e-01 -5.216146908293972e-01 4.93738e-12 1.73750e-09 * 2 -3.874732448016787e-01 -3.874732447993214e-01 2.35723e-12 8.42778e-11 3 7.132728337169476e-01 7.132728337012921e-01 1.56555e-11 2.13546e-09 * ----------------------------------------------------------------------------------------------------- 7 Mn 1 -6.481211009780983e-01 -6.481211009894279e-01 1.13296e-11 6.59244e-10 2 8.110832443496619e-01 8.110832443659421e-01 1.62802e-11 9.88539e-10 3 -1.257084985780246e-01 -1.257084985833813e-01 5.35672e-12 2.26114e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 1.206795848652330e+00 1.206795848678416e+00 2.60854e-11 9.59941e-11 2 -1.395292803976683e+00 -1.395292803994673e+00 1.79894e-11 5.33656e-10 3 2.251804884656999e+00 2.251804884721400e+00 6.44014e-11 2.90676e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.970464708391255e-02 -1.970464703819324e-02 4.57193e-11 1.17807e-10 2 -9.094595103788931e-01 -9.094595103930102e-01 1.41172e-11 2.52993e-10 3 -4.196704134450913e-01 -4.196704134711280e-01 2.60367e-11 5.39641e-09 * ----------------------------------------------------------------------------------------------------- 10 Mn 1 6.344920563072108e-01 6.344920563188015e-01 1.15906e-11 2.20757e-11 2 -2.745248457540286e-01 -2.745248457734027e-01 1.93741e-11 1.13103e-10 3 1.156947681289272e-01 1.156947681225745e-01 6.35270e-12 1.35663e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.897236304214251e-01 1.897236304054480e-01 1.59771e-11 1.03137e-10 2 -4.914398919438623e-01 -4.914398919578832e-01 1.40208e-11 3.84699e-10 3 -4.031761790614602e-02 -4.031761788262858e-02 2.35174e-11 1.65962e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.742724739707386e-01 -1.742724739729436e-01 2.20501e-12 6.04965e-10 2 4.708511294963572e-01 4.708511294915468e-01 4.81043e-12 1.83277e-10 3 1.123992714034230e+00 1.123992714029284e+00 4.94560e-12 1.02427e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 6.657010993600826e-01 6.657010993600055e-01 7.70495e-14 3.37852e-12 2 1.925863935498819e+00 1.925863935451544e+00 4.72753e-11 6.84517e-11 3 -4.484787846402527e-01 -4.484787847373257e-01 9.70730e-11 5.63738e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -7.113878220290673e-01 -7.113878220316890e-01 2.62179e-12 6.69380e-11 2 -7.243409678410616e-01 -7.243409678308367e-01 1.02249e-11 3.72659e-10 3 7.627529144506465e-01 7.627529144461656e-01 4.48097e-12 6.83545e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.030729550742798e+00 -1.030729550743151e+00 3.52607e-13 1.19693e-10 2 1.161953719097137e+00 1.161953719090519e+00 6.61804e-12 1.14226e-08 * 3 -1.160372538418727e+00 -1.160372538414071e+00 4.65650e-12 8.26512e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.300526756977088e-01 2.300526757115523e-01 1.38435e-11 3.63864e-11 2 -6.161913391243051e-02 -6.161913392918571e-02 1.67552e-11 3.46202e-10 3 -1.178598191283408e+00 -1.178598191255183e+00 2.82254e-11 3.11698e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.508698305196440e-01 3.508698305246478e-01 5.00378e-12 4.48034e-11 2 6.109744911241933e-01 6.109744911479140e-01 2.37207e-11 3.16011e-10 3 3.055687731934586e-01 3.055687732220563e-01 2.85977e-11 8.75953e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.967411904036371e-01 -7.967411903978786e-01 5.75850e-12 8.44375e-11 2 -2.719626932814508e+00 -2.719626932815856e+00 1.34737e-12 8.96749e-11 3 -1.409883481155880e+00 -1.409883481195119e+00 3.92391e-11 3.96260e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -1.725606982780288e-01 -1.725606982623830e-01 1.56457e-11 5.02781e-10 2 6.037626704391188e-01 6.037626704399284e-01 8.09575e-13 2.11016e-10 3 -5.721071903261647e-01 -5.721071903305448e-01 4.38005e-12 8.90892e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.510120395971494e-01 5.510120396021063e-01 4.95692e-12 9.23677e-11 2 -8.336321311759456e-02 -8.336321310865016e-02 8.94440e-12 5.78422e-11 3 -7.108414949550329e-01 -7.108414949749684e-01 1.99355e-11 7.51696e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -4.254911587876858e-01 -4.254911588080176e-01 2.03317e-11 9.61643e-11 2 3.843757793992004e-01 3.843757794067884e-01 7.58793e-12 4.73468e-10 3 -8.919191639464576e-01 -8.919191639459662e-01 4.91496e-13 4.06923e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -8.364034962921149e-01 -8.364034963035829e-01 1.14680e-11 1.03612e-10 2 -9.986630398358987e-01 -9.986630397745055e-01 6.13931e-11 8.10703e-11 3 1.266173937761609e+00 1.266173937781510e+00 1.99010e-11 1.29639e-08 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -2.452494089207594e-01 -2.452494089155143e-01 5.24505e-12 1.98958e-10 2 7.282321502674031e-01 7.282321502671066e-01 2.96430e-13 5.69261e-11 3 -2.206741909930797e-01 -2.206741909914183e-01 1.66145e-12 1.45446e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.034659587454531e-01 7.034659587145359e-01 3.09173e-11 1.44362e-10 2 3.780772372393826e-01 3.780772371450560e-01 9.43267e-11 6.45589e-10 3 -6.086328120850502e-01 -6.086328120775463e-01 7.50389e-12 3.37835e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 5.675197140747260e-01 5.675197140442095e-01 3.05165e-11 3.93631e-11 2 3.005733807671105e-01 3.005733807373399e-01 2.97707e-11 3.50603e-10 3 1.343221295601256e-01 1.343221295755724e-01 1.54468e-11 5.08504e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 3.975218360894985e-02 3.975218360977907e-02 8.29226e-13 2.58122e-09 * 2 -4.766869425167645e-01 -4.766869425602503e-01 4.34858e-11 1.19128e-10 3 -2.650196763849755e-01 -2.650196763451764e-01 3.97991e-11 2.77679e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -5.324576174292492e-01 -5.324576174347772e-01 5.52791e-12 4.60297e-10 2 1.625122131852517e+00 1.625122131970148e+00 1.17631e-10 1.84066e-10 3 1.600642350945937e+00 1.600642350922864e+00 2.30729e-11 2.56934e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 2.185739788202184e-01 2.185739787889630e-01 3.12554e-11 1.33253e-11 2 -5.528725926676537e-01 -5.528725926766077e-01 8.95406e-12 8.04050e-11 3 -3.957159444101130e-01 -3.957159444014809e-01 8.63210e-12 1.67644e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 1.277652671031495e+00 1.277652671067744e+00 3.62497e-11 3.13334e-10 2 -3.639715208228742e-01 -3.639715207969807e-01 2.58935e-11 1.42177e-10 3 6.107553207195657e-01 6.107553207312134e-01 1.16477e-11 6.96013e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.680687316465290e-01 3.680687316603107e-01 1.37818e-11 2.07580e-10 2 -2.005418599094898e-01 -2.005418599138165e-01 4.32673e-12 6.08829e-11 3 -3.950592421797101e-01 -3.950592421968140e-01 1.71040e-11 2.38075e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.132225315091660e-01 -5.132225315199396e-01 1.07736e-11 8.80173e-11 2 -2.083082618946827e-01 -2.083082618248629e-01 6.98199e-11 1.26283e-10 3 -4.124895564707783e-01 -4.124895564810483e-01 1.02700e-11 2.41940e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -6.971195326329445e-01 -6.971195326907631e-01 5.78186e-11 1.27894e-09 * 2 -6.374831560931612e-01 -6.374831560948643e-01 1.70308e-12 1.36977e-10 3 -2.506150746772144e-01 -2.506150746592859e-01 1.79285e-11 4.71137e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 2.32023e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.32023e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.32023e-09 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.