!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeLeeKim_2006_FeN__MO_432861766738_000 Supported species : Fe N 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 = N | a0 = 5.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -6.603286709418711e-01 -6.603286709164264e-01 2.54446e-11 6.07923e-10 2 -6.691312474498369e-01 -6.691312474883022e-01 3.84653e-11 7.92793e-10 3 -2.106343355860291e-01 -2.106343355769696e-01 9.05953e-12 1.25261e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 5.995045413666189e+00 5.995045413612322e+00 5.38662e-11 3.08809e-10 2 4.090563883025292e+00 4.090563882991318e+00 3.39737e-11 1.51029e-10 3 -1.553064235282378e+01 -1.553064235280485e+01 1.89360e-11 6.02705e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -5.347439222695538e+00 -5.347439222709874e+00 1.43361e-11 3.13307e-10 2 -3.967831915054541e+01 -3.967831915056115e+01 1.57385e-11 1.17792e-09 3 3.340222280589685e+01 3.340222280572623e+01 1.70616e-10 6.38387e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -3.259992691775310e+01 -3.259992691786633e+01 1.13232e-10 5.33326e-10 2 -2.348721004470968e+01 -2.348721004460040e+01 1.09281e-10 6.52472e-09 * 3 -3.089691236176113e+01 -3.089691236175614e+01 4.98801e-12 1.64391e-08 * ----------------------------------------------------------------------------------------------------- 5 N 1 -1.363846383654911e+01 -1.363846383647442e+01 7.46905e-11 4.95618e-10 2 8.033395576727349e-01 8.033395576531728e-01 1.95621e-11 5.08394e-10 3 -8.675718357107133e+00 -8.675718357097637e+00 9.49640e-12 4.91931e-09 * ----------------------------------------------------------------------------------------------------- 6 N 1 -1.323858248595755e+00 -1.323858248524468e+00 7.12872e-11 1.16590e-09 2 4.017787788439149e+00 4.017787788484458e+00 4.53086e-11 8.79119e-11 3 -1.636506702592587e+01 -1.636506702593385e+01 7.97584e-12 7.16120e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 2.521368338154523e+01 2.521368338151948e+01 2.57536e-11 3.97844e-10 2 -1.299902771377635e+00 -1.299902771401486e+00 2.38505e-11 1.33648e-10 3 2.518486470775915e+01 2.518486470765453e+01 1.04620e-10 9.87875e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.405922063274943e+01 -1.405922063281808e+01 6.86526e-11 4.72239e-10 2 9.892581051705433e+00 9.892581051521294e+00 1.84139e-10 5.08878e-10 3 1.426789964495692e+01 1.426789964491923e+01 3.76943e-11 1.20484e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 1.137450110124050e+00 1.137450110049923e+00 7.41271e-11 2.40494e-10 2 -1.968927756241646e+01 -1.968927756241889e+01 2.43006e-12 8.71253e-10 3 1.411256079207796e+01 1.411256079208421e+01 6.25278e-12 3.62800e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 2.244598425663820e+01 2.244598425680573e+01 1.67532e-10 2.45187e-10 2 -1.673066930199592e+01 -1.673066930178710e+01 2.08829e-10 8.35502e-10 3 -4.655680797593293e+00 -4.655680797612516e+00 1.92228e-11 5.81890e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 -3.703302954159777e+01 -3.703302954138119e+01 2.16581e-10 1.33564e-09 2 1.642219458788827e+01 1.642219458783301e+01 5.52660e-11 6.65658e-10 3 -5.901717613220534e+01 -5.901717613245392e+01 2.48583e-10 1.31006e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 -5.401613073982793e+00 -5.401613074000505e+00 1.77129e-11 7.53706e-10 2 4.116666221653063e+00 4.116666221665596e+00 1.25322e-11 3.81516e-10 3 4.433373399790465e+01 4.433373399804653e+01 1.41874e-10 2.07514e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 1.967408206781309e+01 1.967408206802010e+01 2.07010e-10 7.99069e-10 2 -9.427133781315842e+00 -9.427133781191539e+00 1.24302e-10 7.43414e-10 3 -6.531108941863240e+00 -6.531108941847465e+00 1.57758e-11 1.61616e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 1.794409844089020e+01 1.794409844083168e+01 5.85167e-11 1.20018e-09 2 -1.021528616039112e+01 -1.021528616039718e+01 6.05382e-12 1.92365e-10 3 -1.293711694161562e+01 -1.293711694156168e+01 5.39391e-11 4.25290e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 -9.147026788699748e+00 -9.147026788627434e+00 7.23137e-11 7.93809e-10 2 3.751240858087699e+01 3.751240858122117e+01 3.44187e-10 1.23102e-09 3 -8.285433246637222e+00 -8.285433246726681e+00 8.94591e-11 2.56392e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 2.473723145881807e+01 2.473723145907847e+01 2.60393e-10 1.04787e-09 2 6.781552528889326e+00 6.781552528838606e+00 5.07194e-11 1.10936e-09 3 2.885358437342106e+01 2.885358437346866e+01 4.75993e-11 2.93858e-08 * ----------------------------------------------------------------------------------------------------- 17 N 1 7.913900874300860e+00 7.913900874268887e+00 3.19735e-11 8.35790e-10 2 1.124044548381550e+00 1.124044548386820e+00 5.27067e-12 2.04153e-10 3 -2.123635020176399e+01 -2.123635020173508e+01 2.89084e-11 7.68413e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -3.417011415492357e+01 -3.417011415464003e+01 2.83542e-10 5.48788e-10 2 -6.005562797053152e+01 -6.005562796973587e+01 7.95659e-10 2.25169e-09 3 -2.406286458605483e+01 -2.406286458611771e+01 6.28795e-11 2.81497e-08 * ----------------------------------------------------------------------------------------------------- 19 N 1 1.186748652428672e+01 1.186748652430372e+01 1.70033e-11 3.90676e-10 2 -2.260007530809247e+01 -2.260007530811435e+01 2.18812e-11 5.36410e-10 3 9.806892656032932e+00 9.806892656052344e+00 1.94120e-11 2.31388e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 7.318852760754567e+01 7.318852760763363e+01 8.79652e-11 4.93089e-08 * 2 6.686233675780841e+01 6.686233675838452e+01 5.76108e-10 1.05420e-08 * 3 -4.680003468339856e+01 -4.680003468348159e+01 8.30340e-11 7.50831e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 -1.520670690818386e+01 -1.520670690793083e+01 2.53028e-10 1.30657e-09 2 1.912638374873475e+01 1.912638374891908e+01 1.84336e-10 7.43359e-10 3 -5.973457391253095e+01 -5.973457391259122e+01 6.02611e-11 1.38834e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 7.583729328291871e-01 7.583729328361871e-01 7.00007e-12 4.63671e-10 2 -3.974536910626431e+01 -3.974536910688762e+01 6.23309e-10 1.04436e-09 3 3.180444310181282e+01 3.180444310169825e+01 1.14568e-10 3.57755e-06 * ----------------------------------------------------------------------------------------------------- 23 N 1 7.969209901711014e+00 7.969209901721442e+00 1.04281e-11 2.96987e-10 2 -4.285991620350879e+00 -4.285991620385610e+00 3.47304e-11 9.64639e-09 * 3 -2.922708568409789e-01 -2.922708569076081e-01 6.66293e-11 2.68439e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 3.118990340640035e+01 3.118990340623827e+01 1.62082e-10 2.21675e-09 2 2.688874703781731e+01 2.688874703772441e+01 9.29035e-11 5.33326e-10 3 7.293126381354760e+00 7.293126381410365e+00 5.56044e-11 7.37300e-10 ----------------------------------------------------------------------------------------------------- 25 N 1 -4.105550027435360e+01 -4.105550027498088e+01 6.27281e-10 4.49035e-10 2 2.985344276212099e+01 2.985344276203345e+01 8.75389e-11 8.70070e-10 3 3.364564570273936e+01 3.364564570257856e+01 1.60803e-10 2.94712e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 4.597312967703894e+00 4.597312967647278e+00 5.66160e-11 1.27740e-09 2 7.184120954364394e+00 7.184120954350218e+00 1.41753e-11 4.83590e-10 3 -4.243503216216843e+00 -4.243503216198536e+00 1.83071e-11 6.88879e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.516410904944627e+01 -1.516410904938615e+01 6.01155e-11 7.72383e-10 2 -9.054241732540197e+00 -9.054241732545139e+00 4.94182e-12 1.48189e-09 3 6.584691004226050e+01 6.584691004228341e+01 2.29079e-11 2.41930e-08 * ----------------------------------------------------------------------------------------------------- 28 N 1 -1.779296933517987e+01 -1.779296933511000e+01 6.98712e-11 7.68228e-10 2 5.762592842420569e+00 5.762592842447892e+00 2.73239e-11 5.08449e-10 3 5.364840544442545e+00 5.364840544510915e+00 6.83693e-11 9.17620e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.743232020164253e+01 -1.743232020188710e+01 2.44569e-10 5.75014e-10 2 1.602214608696309e+01 1.602214608731002e+01 3.46926e-10 1.70377e-09 3 -4.412429911284834e-01 -4.412429911268275e-01 1.65590e-12 1.21803e-09 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.366188646162030e+01 -1.366188646158835e+01 3.19442e-11 2.32470e-09 2 -1.070939858047586e+01 -1.070939858047222e+01 3.63976e-12 5.00560e-11 3 3.641533574963000e+01 3.641533574892153e+01 7.08475e-10 1.91243e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 2.236828814405807e+01 2.236828814404457e+01 1.35003e-11 9.09535e-09 * 2 -1.363960910379962e+01 -1.363960910374918e+01 5.04468e-11 6.58536e-10 3 -1.542690958219250e+01 -1.542690958216081e+01 3.16938e-11 8.31980e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -3.306064169415658e+00 -3.306064169403624e+00 1.20335e-11 1.77313e-10 2 2.482633450349545e+01 2.482633450361472e+01 1.19275e-10 1.19091e-10 3 -1.498881997704369e+01 -1.498881997713289e+01 8.91980e-11 1.35779e-09 ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 2.27971e-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 N | a0 = 3.8907780331751383 | (Configuration in file "config-FeN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.698250561680073e+00 1.698250561683762e+00 3.68883e-12 4.00489e-11 2 1.063603620857835e+00 1.063603620861020e+00 3.18501e-12 7.84779e-11 3 1.614143559783212e+00 1.614143559789657e+00 6.44529e-12 4.72167e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -4.857462020534629e+00 -4.857462020518023e+00 1.66063e-11 1.50822e-10 2 3.432424913114629e-01 3.432424913056286e-01 5.83439e-12 1.46484e-10 3 -1.981166835178111e+00 -1.981166835170517e+00 7.59437e-12 1.21929e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -4.461850290032213e+00 -4.461850290055167e+00 2.29532e-11 2.87130e-10 2 1.595138663869417e-01 1.595138663601267e-01 2.68150e-11 9.31487e-11 3 1.988501896995508e+00 1.988501896983071e+00 1.24365e-11 2.08036e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.379026214091450e+00 1.379026214100713e+00 9.26303e-12 5.13831e-11 2 9.661243864190525e-01 9.661243864770325e-01 5.79800e-11 9.13404e-11 3 -1.639920709107207e+00 -1.639920709100955e+00 6.25167e-12 2.99360e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 1.455116464366270e+00 1.455116464423622e+00 5.73519e-11 2.99361e-11 2 -2.680534866296745e-01 -2.680534866204513e-01 9.22323e-12 1.44262e-10 3 -1.853748004513479e+00 -1.853748004492815e+00 2.06637e-11 1.72849e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.890102534850085e+00 -1.890102534850180e+00 9.45910e-14 1.18432e-11 2 -1.245492201038088e+00 -1.245492201018874e+00 1.92135e-11 1.01702e-10 3 2.238768924207569e+00 2.238768924225452e+00 1.78835e-11 2.56843e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 1.405857847131709e+00 1.405857847095049e+00 3.66605e-11 2.71387e-11 2 5.371440374238399e-01 5.371440374183523e-01 5.48761e-12 1.05990e-10 3 -7.846893678972988e-01 -7.846893679034700e-01 6.17117e-12 1.21266e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 1.032937635935058e-01 1.032937635918652e-01 1.64060e-12 5.05947e-10 2 1.474570727767375e+00 1.474570727759180e+00 8.19500e-12 1.01336e-10 3 1.603564827515711e+00 1.603564827475265e+00 4.04468e-11 7.68952e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.888881519407982e+00 1.888881519406816e+00 1.16529e-12 4.14726e-11 2 1.324005789112406e+00 1.324005789125349e+00 1.29432e-11 2.82452e-11 3 1.775613812579211e+00 1.775613812585411e+00 6.20037e-12 1.00456e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.998552498647391e+00 -1.998552498640954e+00 6.43774e-12 4.42084e-11 2 -4.082536528204003e-01 -4.082536528285555e-01 8.15525e-12 1.14205e-10 3 -1.796615701619471e+00 -1.796615701618528e+00 9.43023e-13 1.00068e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.091926248364381e-01 -1.091926248348923e-01 1.54572e-12 1.09065e-10 2 7.872718114657898e-01 7.872718114715322e-01 5.74241e-12 1.59329e-09 * 3 -7.840979024633702e-01 -7.840979024600327e-01 3.33744e-12 2.39457e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.122025143613440e-01 -1.122025143755599e-01 1.42159e-11 7.19659e-11 2 -1.377252411003764e+00 -1.377252411002847e+00 9.17488e-13 3.07190e-11 3 -1.091818286536761e-01 -1.091818286671240e-01 1.34479e-11 3.38736e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 2.331716922519877e+00 2.331716922517144e+00 2.73337e-12 4.88627e-11 2 9.005416513584225e-01 9.005416513448089e-01 1.36136e-11 8.35831e-11 3 -2.469791969654360e-01 -2.469791970079202e-01 4.24842e-11 3.65125e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.736744381584446e+00 -1.736744381574488e+00 9.95803e-12 3.03471e-11 2 -1.340571951115235e+00 -1.340571951132109e+00 1.68747e-11 1.13643e-10 3 1.555981167636456e+00 1.555981167604394e+00 3.20628e-11 8.12148e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 2.407351748405233e+00 2.407351748393789e+00 1.14446e-11 3.63554e-11 2 -6.910651826512153e-01 -6.910651826407144e-01 1.05009e-11 5.87088e-10 3 -1.702988637210701e+00 -1.702988637243887e+00 3.31866e-11 1.02147e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 -1.773889535053014e+00 -1.773889535042232e+00 1.07814e-11 8.81917e-11 2 1.992747563145442e+00 1.992747563131055e+00 1.43874e-11 4.39735e-10 3 5.105887067340601e-03 5.105887070615147e-03 3.27455e-12 9.47240e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.307385132026526e-01 9.307385132371487e-01 3.44962e-11 4.39902e-10 2 -7.733997399020429e-01 -7.733997398786827e-01 2.33602e-11 7.05636e-11 3 3.883971165994899e-01 3.883971166065646e-01 7.07467e-12 5.59013e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.978900366948823e+00 1.978900366960897e+00 1.20732e-11 2.87395e-10 2 -6.286058684919570e-01 -6.286058685075047e-01 1.55477e-11 6.72710e-11 3 -2.165649186351156e-01 -2.165649186324708e-01 2.64477e-12 3.51602e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.310058668913045e-01 3.310058669167759e-01 2.54714e-11 4.53936e-11 2 1.197014328128936e+00 1.197014328131345e+00 2.40941e-12 4.05016e-11 3 -1.318357564430002e+00 -1.318357564448823e+00 1.88218e-11 3.40102e-09 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.174884280069288e+00 1.174884280089247e+00 1.99596e-11 6.12959e-10 2 3.832797375338931e-02 3.832797374986009e-02 3.52923e-12 4.15544e-11 3 -1.048446537002862e+00 -1.048446536999831e+00 3.03091e-12 6.11520e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 -2.732038729014004e+00 -2.732038729011615e+00 2.38876e-12 4.26383e-11 2 -8.254389382216037e-01 -8.254389382537416e-01 3.21378e-11 1.43682e-10 3 2.795285966436627e+00 2.795285966437714e+00 1.08669e-12 1.65308e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 1.917835486756773e+00 1.917835486752636e+00 4.13647e-12 8.87322e-10 * 2 9.585795628432120e-01 9.585795628440653e-01 8.53317e-13 9.29566e-11 3 4.582881839082066e+00 4.582881839071758e+00 1.03082e-11 8.93769e-10 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.344568152337044e+00 -1.344568152350625e+00 1.35807e-11 6.79266e-11 2 1.444225026514870e+00 1.444225026524798e+00 9.92717e-12 6.09703e-11 3 -1.424877971138533e+00 -1.424877971146530e+00 7.99738e-12 3.86846e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.298960815467179e-01 7.298960815621268e-01 1.54089e-11 3.03622e-09 * 2 -7.721515101319891e-01 -7.721515101398702e-01 7.88103e-12 2.21520e-10 3 -1.596491337868888e+00 -1.596491337870243e+00 1.35492e-12 1.94480e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 1.762094156119750e+00 1.762094156122600e+00 2.85016e-12 4.41991e-10 2 -2.070413524507860e+00 -2.070413524514748e+00 6.88827e-12 3.10121e-11 3 1.761604336522590e-01 1.761604336512929e-01 9.66116e-13 4.24051e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -6.544038766574081e-01 -6.544038766350970e-01 2.23110e-11 8.16363e-10 * 2 -1.853275384574127e+00 -1.853275384567087e+00 7.03992e-12 2.48681e-11 3 6.531193623397500e-01 6.531193623426539e-01 2.90390e-12 1.68106e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.381460316954509e-01 -1.381460317344507e-01 3.89998e-11 7.65246e-10 2 7.796123803608990e-01 7.796123803517281e-01 9.17089e-12 7.07763e-11 3 -1.808280453913873e+00 -1.808280453904877e+00 8.99547e-12 1.05161e-09 * ----------------------------------------------------------------------------------------------------- 28 N 1 1.483336541479011e+00 1.483336541501437e+00 2.24256e-11 8.12184e-11 2 2.328289768298326e-01 2.328289768294201e-01 4.12587e-13 2.89854e-10 3 -1.051849366853599e-01 -1.051849366855746e-01 2.14731e-13 3.37913e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.662085832944237e-01 8.662085832944915e-01 6.77236e-14 2.11409e-09 * 2 6.328672290435678e-01 6.328672291218508e-01 7.82829e-11 3.56428e-11 3 -2.095471731973775e-01 -2.095471731486060e-01 4.87715e-11 8.75558e-10 * ----------------------------------------------------------------------------------------------------- 30 N 1 1.625186169876420e+00 1.625186169876196e+00 2.23377e-13 2.91650e-10 2 -9.301450504897061e-01 -9.301450504906074e-01 9.01279e-13 8.74779e-11 3 1.225557358607181e+00 1.225557358595874e+00 1.13072e-11 7.55385e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.589444882712104e+00 -1.589444882730635e+00 1.85307e-11 4.03622e-10 2 8.694289863535625e-01 8.694289863506712e-01 2.89124e-12 4.43542e-11 3 -1.785446609956651e+00 -1.785446609951927e+00 4.72400e-12 5.27631e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 -2.070983015065693e+00 -2.070983015058082e+00 7.61080e-12 1.61975e-10 2 -2.517531507499175e+00 -2.517531507511481e+00 1.23062e-11 4.79825e-11 3 -1.904964660649711e-01 -1.904964660601125e-01 4.85864e-12 7.22474e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 6.41328e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.19947e-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 1.19947e-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.