!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 5.299636773623323e-01 1.07463e-11 9.89611e-11 2 -1.398842103922727e+00 -1.398842103922808e+00 8.12683e-14 1.79086e-11 3 -1.396105503396710e+00 -1.396105503401916e+00 5.20606e-12 9.59968e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.824388266800276e+00 -2.824388266801340e+00 1.06359e-12 4.54603e-10 2 2.319418847254940e+00 2.319418847272430e+00 1.74896e-11 2.22720e-10 3 2.952052577841065e-01 2.952052577841484e-01 4.18554e-14 1.16053e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.387805868621377e-01 3.387805868266973e-01 3.54404e-11 7.91904e-11 2 1.987873896584616e-01 1.987873896543998e-01 4.06172e-12 6.95767e-11 3 -5.425099808525415e-01 -5.425099809160653e-01 6.35237e-11 2.89784e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 8.569547760278952e-01 8.569547760413285e-01 1.34334e-11 2.07681e-10 2 1.916202196003047e+00 1.916202196017983e+00 1.49354e-11 1.80086e-10 3 1.705110508965479e+00 1.705110508948178e+00 1.73006e-11 2.60251e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.962848963468902e+00 1.962848963445449e+00 2.34537e-11 1.33805e-10 2 -2.542653450039912e+00 -2.542653450042781e+00 2.86882e-12 2.42433e-11 3 3.407819311907122e-01 3.407819311921236e-01 1.41137e-12 2.04164e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.028734504771405e-01 -2.028734504929997e-01 1.58591e-11 7.29146e-11 2 8.058204608520393e-01 8.058204608464883e-01 5.55100e-12 3.28234e-10 3 3.632721325319225e-01 3.632721325320301e-01 1.07525e-13 3.45632e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.184219221222728e+00 1.184219221219101e+00 3.62688e-12 1.37381e-10 2 -3.210855547739097e+00 -3.210855547641843e+00 9.72542e-11 2.25358e-10 3 -3.344159624367846e+00 -3.344159624359876e+00 7.97007e-12 4.43147e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.287101642697756e+00 -1.287101642699663e+00 1.90692e-12 3.59339e-11 2 -7.947275202143858e-01 -7.947275202288855e-01 1.44997e-11 1.21019e-10 3 -1.140725133793675e+00 -1.140725133808410e+00 1.47355e-11 4.41750e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575024537432094e-03 -3.575024540217410e-03 2.78532e-12 7.01272e-11 2 -1.017755240598461e+00 -1.017755240571232e+00 2.72289e-11 1.44412e-10 3 -6.781700899704290e-01 -6.781700899826927e-01 1.22636e-11 3.61081e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.078813522721701e+00 -1.078813522715437e+00 6.26366e-12 3.92364e-11 2 8.079810409210068e-01 8.079810409603729e-01 3.93662e-11 1.84846e-10 3 -1.517535569703561e+00 -1.517535569716244e+00 1.26827e-11 2.36415e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.404060492435388e+00 -1.404060492421488e+00 1.39004e-11 1.33485e-09 * 2 -1.200261139235739e+00 -1.200261139177614e+00 5.81248e-11 3.70997e-10 3 1.736935784811360e+00 1.736935784875263e+00 6.39027e-11 1.14899e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.799440542385977e-01 3.799440542305171e-01 8.08059e-12 2.66322e-10 2 5.223732920485523e-01 5.223732920581653e-01 9.61298e-12 1.77285e-10 3 8.547251282880017e-01 8.547251282644484e-01 2.35534e-11 1.73244e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.852183663888084e+00 -1.852183663937584e+00 4.95004e-11 1.62511e-10 2 -3.000599558958363e+00 -3.000599558947402e+00 1.09610e-11 3.03797e-10 3 -4.133934534048052e+00 -4.133934534053488e+00 5.43565e-12 2.73812e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.115287293688864e+00 1.115287293596810e+00 9.20544e-11 5.93714e-11 2 2.453510993634591e+00 2.453510993526525e+00 1.08066e-10 1.45274e-10 3 -1.400280697804070e+00 -1.400280697775322e+00 2.87483e-11 4.91600e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.804238550034964e+00 3.804238550010026e+00 2.49378e-11 3.73984e-10 2 -3.870097874221925e+00 -3.870097874208316e+00 1.36082e-11 2.40838e-08 * 3 6.779468520614002e-01 6.779468520471974e-01 1.42028e-11 5.74490e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.859091845204517e-01 1.859091845592966e-01 3.88450e-11 3.60572e-10 2 3.414508797476777e+00 3.414508797452304e+00 2.44733e-11 4.49094e-10 3 1.672629523494827e+00 1.672629523488434e+00 6.39311e-12 1.63612e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.477370205444982e-01 3.477370205455041e-01 1.00592e-12 8.28238e-11 2 4.043674920574862e-01 4.043674920451200e-01 1.23662e-11 1.45407e-10 3 1.038700287962140e-02 1.038700289208030e-02 1.24589e-11 5.68091e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.546591268870881e-01 -7.546591268752572e-01 1.18310e-11 4.88353e-10 2 7.032068327726319e-01 7.032068328650167e-01 9.23849e-11 5.42421e-10 3 1.117666207561179e+00 1.117666207595676e+00 3.44968e-11 1.63241e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.184591495005389e-01 2.184591495028171e-01 2.27823e-12 1.57407e-10 2 7.209744599831417e-01 7.209744599692888e-01 1.38529e-11 1.87517e-10 3 -7.547148969452943e-01 -7.547148969365048e-01 8.78941e-12 2.41188e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.446821911028816e+00 1.446821911040157e+00 1.13407e-11 5.26035e-11 2 3.798086479537187e-01 3.798086480557774e-01 1.02059e-10 2.62008e-10 3 -6.749066864603794e-01 -6.749066864706087e-01 1.02293e-11 1.97443e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.069207131644649e+00 -2.069207131514137e+00 1.30512e-10 1.43652e-10 2 -5.118865193590056e-02 -5.118865199214512e-02 5.62446e-11 3.30286e-09 * 3 1.488038623849047e+00 1.488038623818428e+00 3.06193e-11 1.05849e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 8.677408513016429e-01 8.677408512926476e-01 8.99536e-12 1.45285e-10 2 3.059033687146913e+00 3.059033687140787e+00 6.12532e-12 5.46103e-10 3 2.420237289459630e+00 2.420237289452595e+00 7.03571e-12 1.47135e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.989202774578917e-01 -1.989202774298451e-01 2.80465e-11 1.74751e-10 2 4.114804016140313e-01 4.114804015806592e-01 3.33720e-11 6.78434e-11 3 3.161667315098719e-01 3.161667314823668e-01 2.75051e-11 9.69089e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.682621832382538e-01 -7.682621832324935e-01 5.76028e-12 3.51421e-10 2 -4.709221134301522e-01 -4.709221134132898e-01 1.68624e-11 1.07585e-09 3 -9.048378429546234e-01 -9.048378429619203e-01 7.29683e-12 9.05019e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -5.329454971955933e-01 -5.329454971740171e-01 2.15762e-11 1.49473e-10 2 -6.911822561221715e-01 -6.911822560898938e-01 3.22777e-11 9.83142e-11 3 -1.072121655575055e-01 -1.072121654882145e-01 6.92911e-11 1.67009e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.682385723418167e+00 -1.682385723320735e+00 9.74316e-11 2.27150e-09 * 2 1.535351212001288e+00 1.535351212083004e+00 8.17160e-11 2.66678e-10 3 -1.757504495153789e+00 -1.757504495119067e+00 3.47218e-11 3.26650e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.630884313468656e+00 1.630884313462107e+00 6.54943e-12 9.94538e-10 2 -4.069394474492885e+00 -4.069394474542575e+00 4.96900e-11 3.12065e-10 3 9.109892651052852e-01 9.109892651125904e-01 7.30516e-12 3.56643e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.798269046795126e+00 -1.798269046738669e+00 5.64571e-11 1.14391e-10 2 1.830522639444253e+00 1.830522639447898e+00 3.64531e-12 3.85917e-10 3 -2.417893975050455e-01 -2.417893975118835e-01 6.83800e-12 9.71453e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.969171358398297e-01 -7.969171356696522e-01 1.70178e-10 6.26228e-10 2 -1.023517767453772e+00 -1.023517767403656e+00 5.01161e-11 3.56823e-10 3 1.041818126336574e+00 1.041818126255030e+00 8.15437e-11 4.04669e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.432309513831687e-02 -5.432309513249030e-02 5.82657e-12 1.60806e-10 2 1.894996040643909e+00 1.894996040623007e+00 2.09026e-11 5.26355e-11 3 2.219010980400860e+00 2.219010980372019e+00 2.88414e-11 2.06306e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.018731775006826e+00 1.018731775015210e+00 8.38352e-12 5.52063e-10 2 -7.786940531236635e-01 -7.786940532084877e-01 8.48243e-11 1.16919e-08 * 3 4.087359478475066e-01 4.087359478959591e-01 4.84525e-11 1.00714e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.420363952905588e+00 1.420363952937683e+00 3.20950e-11 3.07280e-10 2 7.423473200223678e-01 7.423473200285247e-01 6.15685e-12 4.18215e-09 * 3 1.014729324436139e+00 1.014729324436313e+00 1.74083e-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 5.447575609579505e-01 2.08766e-12 1.19477e-11 2 5.353782906468401e-01 5.353782906450220e-01 1.81810e-12 1.04018e-10 3 6.683736151944153e-01 6.683736151950117e-01 5.96412e-13 3.80385e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -9.350523113675421e-01 -9.350523113707743e-01 3.23219e-12 1.24855e-10 2 -1.499546194184703e-01 -1.499546194069821e-01 1.14882e-11 1.14971e-10 3 2.937649360917358e-01 2.937649360951463e-01 3.41044e-12 8.04966e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -4.869355656848746e-01 -4.869355656875036e-01 2.62895e-12 3.04466e-11 2 7.272392660734617e-01 7.272392660698449e-01 3.61677e-12 5.07095e-11 3 -3.526022977166168e-01 -3.526022977069019e-01 9.71484e-12 8.34118e-11 ----------------------------------------------------------------------------------------------------- 4 Mn 1 7.931003142995706e-01 7.931003143112223e-01 1.16517e-11 9.58901e-10 * 2 -2.084476998274424e-01 -2.084476998361893e-01 8.74692e-12 1.79715e-10 3 -2.433626658617643e-01 -2.433626658694804e-01 7.71605e-12 1.19620e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 1.660886567137357e-01 1.660886567173379e-01 3.60220e-12 1.68985e-11 2 1.414818510149378e-01 1.414818510224861e-01 7.54824e-12 1.46448e-10 3 1.499645895157607e-01 1.499645895039909e-01 1.17698e-11 6.53131e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 5.870945915254185e-02 5.870945915061891e-02 1.92294e-12 1.08009e-08 * 2 -2.113898334743816e-01 -2.113898334728699e-01 1.51174e-12 3.90440e-11 3 4.140713615730356e-01 4.140713615857360e-01 1.27004e-11 1.76904e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -4.634262592407355e-01 -4.634262592385365e-01 2.19907e-12 2.30322e-09 * 2 3.307055876150601e-01 3.307055876084150e-01 6.64518e-12 1.12626e-10 3 -2.631267064877270e-01 -2.631267064862963e-01 1.43063e-12 1.55325e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 3.086803492464851e-01 3.086803492591303e-01 1.26452e-11 6.85506e-11 2 4.384291121399430e-01 4.384291121377348e-01 2.20818e-12 2.71959e-10 3 -3.078593400263333e-01 -3.078593400305069e-01 4.17355e-12 2.07732e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -2.388545714195416e-01 -2.388545714181545e-01 1.38706e-12 1.54152e-10 2 -5.083420518817947e-01 -5.083420518658843e-01 1.59104e-11 1.30172e-10 3 -3.861458591776043e-01 -3.861458591676890e-01 9.91529e-12 1.05716e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -9.867927532822397e-02 -9.867927532680117e-02 1.42281e-12 3.18884e-10 2 7.766220982288152e-01 7.766220982338942e-01 5.07894e-12 1.45379e-11 3 -2.469489613381654e-01 -2.469489613313766e-01 6.78876e-12 6.02429e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 5.413568685340359e-01 5.413568685355821e-01 1.54621e-12 5.78373e-11 2 -1.265625453328198e+00 -1.265625453314547e+00 1.36513e-11 1.70919e-09 * 3 1.070185122900091e+00 1.070185122903687e+00 3.59557e-12 4.11846e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -2.768575988410266e-01 -2.768575988471103e-01 6.08369e-12 7.59670e-11 2 6.182465395553390e-01 6.182465395527601e-01 2.57894e-12 7.31716e-11 3 4.854111847291085e-01 4.854111847247634e-01 4.34508e-12 9.91497e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 7.232257567351548e-01 7.232257567382454e-01 3.09064e-12 5.74490e-11 2 -1.537735827114298e-01 -1.537735827142803e-01 2.85055e-12 1.84696e-10 3 1.782549160367538e-01 1.782549160411158e-01 4.36196e-12 5.46999e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -4.933235263599283e-01 -4.933235263634389e-01 3.51064e-12 7.00064e-11 2 -2.775119656596814e-01 -2.775119656660635e-01 6.38206e-12 6.80218e-09 * 3 2.475979353301119e-01 2.475979353150667e-01 1.50452e-11 1.57330e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -6.383330638095072e-01 -6.383330638119481e-01 2.44094e-12 1.21892e-09 * 2 -1.750327842784078e-01 -1.750327842964561e-01 1.80483e-11 1.88892e-09 * 3 6.696730662518689e-02 6.696730660577210e-02 1.94148e-11 6.39732e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 3.404549386655132e-01 3.404549386824011e-01 1.68878e-11 1.44350e-09 * 2 -5.989080047010608e-01 -5.989080047080781e-01 7.01739e-12 1.68354e-10 3 -2.373743346235999e-01 -2.373743346363760e-01 1.27761e-11 3.90351e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 2.528552899263653e-01 2.528552899318374e-01 5.47212e-12 4.21385e-10 2 4.296204690371240e-01 4.296204690645579e-01 2.74338e-11 2.38780e-10 3 9.411794933250153e-02 9.411794933624404e-02 3.74251e-12 8.36275e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.913462461318152e-01 -5.913462461060139e-01 2.58013e-11 3.95101e-10 2 -1.977535466643511e-01 -1.977535466622881e-01 2.06307e-12 2.72252e-10 3 -6.779036900745479e-01 -6.779036901123305e-01 3.77827e-11 5.34001e-11 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -4.414432152278544e-01 -4.414432152143503e-01 1.35041e-11 7.37674e-11 2 1.119373380936803e-01 1.119373380804312e-01 1.32490e-11 7.94595e-11 3 1.542093601144907e-01 1.542093602108696e-01 9.63790e-11 8.59030e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.819642136104181e-01 -2.819642136227290e-01 1.23109e-11 1.73078e-11 2 -5.833221468720997e-01 -5.833221468821072e-01 1.00074e-11 4.48090e-11 3 -1.261717606978116e-01 -1.261717607005920e-01 2.78041e-12 3.27617e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 6.250990031446756e-01 6.250990032222178e-01 7.75422e-11 4.00352e-10 2 -7.450198402885894e-01 -7.450198402644775e-01 2.41118e-11 1.91301e-11 3 5.352817803852080e-01 5.352817803645140e-01 2.06940e-11 3.07884e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 5.283163853980031e-01 5.283163853838140e-01 1.41891e-11 1.45324e-10 2 3.096555760513299e-01 3.096555760436832e-01 7.64672e-12 1.17847e-10 3 7.136696676402934e-01 7.136696676143731e-01 2.59203e-11 1.57624e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -6.249637343820429e-01 -6.249637343895210e-01 7.47813e-12 1.33239e-11 2 7.345939680644966e-01 7.345939680670504e-01 2.55374e-12 6.51142e-10 3 -6.466389168135760e-01 -6.466389168028913e-01 1.06847e-11 5.46276e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.812505123647497e-01 3.812505123772337e-01 1.24840e-11 1.88618e-10 2 -3.322901941639154e-01 -3.322901941197243e-01 4.41912e-11 1.17163e-10 3 -5.243077080129509e-01 -5.243077080150691e-01 2.11819e-12 5.44007e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 4.961848074996336e-01 4.961848074796719e-01 1.99618e-11 1.72484e-10 2 2.154649716068530e-01 2.154649716374142e-01 3.05612e-11 3.67134e-10 3 -3.123254635999231e-01 -3.123254635889136e-01 1.10095e-11 1.87115e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -2.983966048523864e-01 -2.983966048506120e-01 1.77447e-12 2.49779e-10 2 -3.034593234878182e-01 -3.034593234943655e-01 6.54732e-12 4.04514e-11 3 3.108841076474498e-01 3.108841077065342e-01 5.90844e-11 3.79803e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 5.018166237540186e-01 5.018166237497483e-01 4.27025e-12 5.11536e-11 2 6.931375870290909e-01 6.931375870593156e-01 3.02247e-11 1.81671e-11 3 -3.112567829871926e-01 -3.112567830047269e-01 1.75344e-11 7.21909e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 2.585288009248684e-01 2.585288009228434e-01 2.02499e-12 4.37024e-11 2 -1.772429971864694e-01 -1.772429972086022e-01 2.21328e-11 4.49400e-11 3 -2.338407849592325e-01 -2.338407849567502e-01 2.48232e-12 5.15207e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 4.291138912707135e-01 4.291138912469372e-01 2.37763e-11 1.71682e-10 2 8.087419684195606e-01 8.087419684302675e-01 1.07069e-11 6.63655e-11 3 6.136049302080736e-01 6.136049302205773e-01 1.25037e-11 1.25206e-09 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 -4.347367794269859e-01 -4.347367794366463e-01 9.66044e-12 1.79160e-11 2 -2.449807490290548e-01 -2.449807490243267e-01 4.72816e-12 6.46636e-11 3 -5.770773298970531e-01 -5.770773299285629e-01 3.15098e-11 1.39310e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.634017699351233e-01 -5.634017699059958e-01 2.91275e-11 1.81795e-10 2 -1.967938583874643e-01 -1.967938583948529e-01 7.38856e-12 2.19077e-10 3 -2.516377130226329e-01 -2.516377130237801e-01 1.14725e-12 3.14693e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -8.182448296792137e-02 -8.182448296773161e-02 1.89765e-13 6.22932e-10 2 -5.414059722159024e-01 -5.414059722560568e-01 4.01544e-11 1.32231e-10 3 -2.977784480274855e-01 -2.977784480229625e-01 4.52294e-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 = ----------------------- = 6.24988e-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 6.928499684885472e-02 1.58926e-12 5.82610e-11 2 3.224213508664532e-01 3.224213508735662e-01 7.11303e-12 5.10738e-11 3 2.352888308021916e-01 2.352888308138559e-01 1.16643e-11 9.56357e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -1.823188774276065e+00 -1.823188774273858e+00 2.20668e-12 1.78028e-10 2 8.162582075921665e-01 8.162582075680960e-01 2.40705e-11 1.26154e-10 3 -1.132333383914681e+00 -1.132333383904732e+00 9.94982e-12 7.51950e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.363201327855018e+00 1.363201327855525e+00 5.06706e-13 1.03810e-10 2 -6.469938778537460e-01 -6.469938778565288e-01 2.78289e-12 1.98834e-10 3 6.102073909548593e-01 6.102073909651731e-01 1.03137e-11 4.45922e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.192851047373410e-01 1.192851047441438e-01 6.80277e-12 3.90114e-10 2 7.978181469830404e-01 7.978181469886974e-01 5.65692e-12 5.01797e-11 3 6.380790810657180e-02 6.380790809798220e-02 8.58960e-12 1.48232e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 5.928128462361784e-01 5.928128462436797e-01 7.50133e-12 1.11506e-10 2 1.952942211624497e-01 1.952942211409028e-01 2.15469e-11 1.14255e-10 3 8.441524987387206e-01 8.441524987363558e-01 2.36478e-12 2.87936e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.216146908244598e-01 -5.216146908293975e-01 4.93772e-12 1.73750e-09 * 2 -3.874732448016787e-01 -3.874732447993210e-01 2.35761e-12 8.42779e-11 3 7.132728337169476e-01 7.132728337012925e-01 1.56551e-11 2.13546e-09 * ----------------------------------------------------------------------------------------------------- 7 Mn 1 -6.481211009780983e-01 -6.481211009894274e-01 1.13292e-11 6.59244e-10 2 8.110832443496619e-01 8.110832443659425e-01 1.62805e-11 9.88539e-10 3 -1.257084985780246e-01 -1.257084985833814e-01 5.35680e-12 2.26114e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 1.206795848652330e+00 1.206795848678415e+00 2.60847e-11 9.59937e-11 2 -1.395292803976683e+00 -1.395292803994672e+00 1.79885e-11 5.33656e-10 3 2.251804884656999e+00 2.251804884721397e+00 6.43987e-11 2.90674e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.970464708391260e-02 -1.970464703819323e-02 4.57194e-11 1.17807e-10 2 -9.094595103788931e-01 -9.094595103930093e-01 1.41163e-11 2.52994e-10 3 -4.196704134450913e-01 -4.196704134711282e-01 2.60370e-11 5.39641e-09 * ----------------------------------------------------------------------------------------------------- 10 Mn 1 6.344920563072108e-01 6.344920563188015e-01 1.15906e-11 2.20760e-11 2 -2.745248457540286e-01 -2.745248457734023e-01 1.93737e-11 1.13103e-10 3 1.156947681289272e-01 1.156947681225744e-01 6.35282e-12 1.35663e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.897236304214251e-01 1.897236304054478e-01 1.59773e-11 1.03137e-10 2 -4.914398919438623e-01 -4.914398919578828e-01 1.40205e-11 3.84699e-10 3 -4.031761790614610e-02 -4.031761788262854e-02 2.35176e-11 1.65962e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.742724739707386e-01 -1.742724739729434e-01 2.20485e-12 6.04965e-10 2 4.708511294963572e-01 4.708511294915463e-01 4.81087e-12 1.83277e-10 3 1.123992714034230e+00 1.123992714029283e+00 4.94671e-12 1.02427e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 6.657010993600826e-01 6.657010993600050e-01 7.76046e-14 3.37819e-12 2 1.925863935498819e+00 1.925863935451542e+00 4.72771e-11 6.84517e-11 3 -4.484787846402527e-01 -4.484787847373254e-01 9.70727e-11 5.63740e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -7.113878220290673e-01 -7.113878220316883e-01 2.62101e-12 6.69386e-11 2 -7.243409678410616e-01 -7.243409678308370e-01 1.02246e-11 3.72659e-10 3 7.627529144506465e-01 7.627529144461650e-01 4.48153e-12 6.83545e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.030729550742798e+00 -1.030729550743150e+00 3.51497e-13 1.19693e-10 2 1.161953719097137e+00 1.161953719090519e+00 6.61760e-12 1.14226e-08 * 3 -1.160372538418727e+00 -1.160372538414070e+00 4.65761e-12 8.26501e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.300526756977088e-01 2.300526757115521e-01 1.38433e-11 3.63864e-11 2 -6.161913391243051e-02 -6.161913392918567e-02 1.67552e-11 3.46202e-10 3 -1.178598191283408e+00 -1.178598191255182e+00 2.82263e-11 3.11697e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.508698305196440e-01 3.508698305246475e-01 5.00350e-12 4.48035e-11 2 6.109744911241933e-01 6.109744911479144e-01 2.37210e-11 3.16011e-10 3 3.055687731934586e-01 3.055687732220567e-01 2.85981e-11 8.75946e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.967411904036371e-01 -7.967411903978778e-01 5.75928e-12 8.44370e-11 2 -2.719626932814508e+00 -2.719626932815853e+00 1.34470e-12 8.96758e-11 3 -1.409883481155880e+00 -1.409883481195117e+00 3.92375e-11 3.96260e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -1.725606982780288e-01 -1.725606982623829e-01 1.56459e-11 5.02781e-10 2 6.037626704391188e-01 6.037626704399279e-01 8.09131e-13 2.11016e-10 3 -5.721071903261647e-01 -5.721071903305445e-01 4.37972e-12 8.90892e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.510120395971494e-01 5.510120396021057e-01 4.95626e-12 9.23676e-11 2 -8.336321311759456e-02 -8.336321310865009e-02 8.94447e-12 5.78423e-11 3 -7.108414949550329e-01 -7.108414949749688e-01 1.99359e-11 7.51696e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -4.254911587876858e-01 -4.254911588080172e-01 2.03313e-11 9.61641e-11 2 3.843757793992004e-01 3.843757794067881e-01 7.58765e-12 4.73468e-10 3 -8.919191639464576e-01 -8.919191639459655e-01 4.92162e-13 4.06923e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -8.364034962921149e-01 -8.364034963035822e-01 1.14674e-11 1.03611e-10 2 -9.986630398358987e-01 -9.986630397745049e-01 6.13938e-11 8.10703e-11 3 1.266173937761609e+00 1.266173937781511e+00 1.99016e-11 1.29639e-08 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -2.452494089207594e-01 -2.452494089155141e-01 5.24528e-12 1.98958e-10 2 7.282321502674031e-01 7.282321502671061e-01 2.96985e-13 5.69267e-11 3 -2.206741909930797e-01 -2.206741909914184e-01 1.66134e-12 1.45446e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.034659587454531e-01 7.034659587145353e-01 3.09178e-11 1.44362e-10 2 3.780772372393826e-01 3.780772371450559e-01 9.43268e-11 6.45590e-10 3 -6.086328120850502e-01 -6.086328120775457e-01 7.50444e-12 3.37836e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 5.675197140747260e-01 5.675197140442091e-01 3.05169e-11 3.93627e-11 2 3.005733807671105e-01 3.005733807373396e-01 2.97709e-11 3.50603e-10 3 1.343221295601257e-01 1.343221295755723e-01 1.54466e-11 5.08504e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 3.975218360894985e-02 3.975218360977909e-02 8.29246e-13 2.58122e-09 * 2 -4.766869425167645e-01 -4.766869425602499e-01 4.34854e-11 1.19128e-10 3 -2.650196763849755e-01 -2.650196763451761e-01 3.97994e-11 2.77679e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -5.324576174292492e-01 -5.324576174347773e-01 5.52802e-12 4.60297e-10 2 1.625122131852517e+00 1.625122131970147e+00 1.17630e-10 1.84065e-10 3 1.600642350945937e+00 1.600642350922863e+00 2.30742e-11 2.56934e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 2.185739788202184e-01 2.185739787889630e-01 3.12554e-11 1.33255e-11 2 -5.528725926676537e-01 -5.528725926766074e-01 8.95373e-12 8.04050e-11 3 -3.957159444101130e-01 -3.957159444014806e-01 8.63243e-12 1.67643e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 1.277652671031495e+00 1.277652671067743e+00 3.62486e-11 3.13333e-10 2 -3.639715208228742e-01 -3.639715207969800e-01 2.58942e-11 1.42177e-10 3 6.107553207195657e-01 6.107553207312130e-01 1.16472e-11 6.96013e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.680687316465290e-01 3.680687316603104e-01 1.37814e-11 2.07580e-10 2 -2.005418599094898e-01 -2.005418599138163e-01 4.32654e-12 6.08828e-11 3 -3.950592421797101e-01 -3.950592421968138e-01 1.71037e-11 2.38075e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.132225315091660e-01 -5.132225315199392e-01 1.07733e-11 8.80173e-11 2 -2.083082618946827e-01 -2.083082618248628e-01 6.98200e-11 1.26283e-10 3 -4.124895564707783e-01 -4.124895564810480e-01 1.02697e-11 2.41941e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -6.971195326329445e-01 -6.971195326907625e-01 5.78181e-11 1.27894e-09 * 2 -6.374831560931612e-01 -6.374831560948636e-01 1.70242e-12 1.36977e-10 3 -2.506150746772144e-01 -2.506150746592856e-01 1.79288e-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.