!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 Supported species : Cr Fe 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 = Cr | a0 = 3.760003089904785 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.929429387484810e-01 2.929429387740205e-01 2.55395e-11 7.43025e-11 2 -2.104724322160928e-01 -2.104724322502295e-01 3.41367e-11 9.36008e-11 3 -3.712983476682583e-01 -3.712983476554756e-01 1.27827e-11 3.00371e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -3.890973100983719e+00 -3.890973100969205e+00 1.45142e-11 1.51657e-10 2 5.075314030445882e+00 5.075314030416392e+00 2.94902e-11 9.11516e-10 3 1.403978204175950e+00 1.403978204156292e+00 1.96578e-11 3.48384e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 9.219545143053628e-01 9.219545143301056e-01 2.47428e-11 2.34923e-11 2 9.804919788619619e-01 9.804919788485674e-01 1.33945e-11 9.72308e-11 3 4.473538895571197e-01 4.473538895416074e-01 1.55123e-11 6.70093e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.378965137496978e+00 1.378965137526649e+00 2.96716e-11 2.90529e-10 2 -2.824815127159361e-02 -2.824815126311317e-02 8.48044e-12 1.55164e-10 3 8.502881292524169e-01 8.502881293114141e-01 5.89971e-11 6.78040e-08 * ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.930628220761970e+00 3.930628220743852e+00 1.81175e-11 2.40867e-10 2 -3.518699055144601e+00 -3.518699055143842e+00 7.59393e-13 1.28591e-10 3 9.446459874088536e-01 9.446459873961659e-01 1.26877e-11 2.95434e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.007667051577482e+00 -1.007667051603770e+00 2.62876e-11 3.50093e-11 2 1.463423912575587e+00 1.463423912573825e+00 1.76148e-12 5.13534e-10 3 1.023884736834248e+00 1.023884736779548e+00 5.46996e-11 2.06914e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -2.952520131720517e-01 -2.952520131154860e-01 5.65656e-11 9.44870e-11 2 -2.913160267298121e+00 -2.913160267392854e+00 9.47327e-11 6.57945e-11 3 -3.099933795353487e+00 -3.099933795418270e+00 6.47828e-11 1.26847e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.286119887146552e+00 -2.286119887204563e+00 5.80105e-11 7.99532e-09 * 2 -1.654001816176947e+00 -1.654001816187189e+00 1.02427e-11 2.51859e-11 3 -1.268315606596598e+00 -1.268315606601086e+00 4.48774e-12 9.29157e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 1.014708314486434e-01 1.014708314504290e-01 1.78556e-12 1.04794e-10 2 -1.396796047118520e+00 -1.396796047106738e+00 1.17815e-11 4.04961e-10 3 -6.858003630631377e-01 -6.858003630919886e-01 2.88508e-11 1.81045e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.460604703863843e-01 -5.460604703164975e-01 6.98868e-11 4.51835e-11 2 6.320850756281741e-01 6.320850756087216e-01 1.94524e-11 2.98754e-11 3 -1.042094963051764e+00 -1.042094963058392e+00 6.62825e-12 9.25954e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 2.777474999430944e+00 2.777474999427219e+00 3.72458e-12 2.45080e-11 2 -1.525321427997131e+00 -1.525321428001516e+00 4.38538e-12 2.16942e-11 3 -4.319669152770084e-02 -4.319669149164222e-02 3.60586e-11 3.16651e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.652799869722290e-01 1.652799869469362e-01 2.52927e-11 1.53871e-10 2 1.112289475634077e+00 1.112289475602906e+00 3.11711e-11 1.37627e-09 * 3 7.600001249942065e-01 7.600001249373926e-01 5.68140e-11 6.14992e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -2.372903964065234e+00 -2.372903964027126e+00 3.81082e-11 1.76406e-10 2 -3.093201215070406e+00 -3.093201215057501e+00 1.29043e-11 2.23026e-11 3 -2.770980286266024e+00 -2.770980286229235e+00 3.67892e-11 3.31524e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.857079976406475e-01 5.857079975705051e-01 7.01424e-11 2.53212e-10 2 1.267571832958451e+00 1.267571832985976e+00 2.75251e-11 1.31105e-09 * 3 -2.593764857297387e-02 -2.593764857449241e-02 1.51854e-12 1.18315e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.982372014159105e+00 2.982372014224879e+00 6.57745e-11 2.67808e-11 2 -2.149139007679247e+00 -2.149139007644064e+00 3.51834e-11 2.05183e-11 3 9.689878579152094e-01 9.689878579131900e-01 2.01938e-12 1.92043e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.386814839609493e-01 6.386814838875643e-01 7.33850e-11 6.90528e-11 2 1.645483480397106e+00 1.645483480451685e+00 5.45790e-11 5.42122e-12 3 9.982749865235707e-01 9.982749865188558e-01 4.71490e-12 9.13631e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.682639603788357e-01 -2.682639603843020e-01 5.46635e-12 6.80120e-11 2 2.053524274809947e-03 2.053524267043193e-03 7.76675e-12 5.46066e-11 3 -1.459279897314058e+00 -1.459279897345116e+00 3.10578e-11 1.26128e-09 * ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.950305046979748e+00 -1.950305046968912e+00 1.08358e-11 1.33703e-07 * 2 2.281163930574516e+00 2.281163930576592e+00 2.07567e-12 3.37693e-10 3 -1.075710204856267e+00 -1.075710204817420e+00 3.88474e-11 2.49004e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 3.706766167648814e-01 3.706766167829237e-01 1.80423e-11 1.35738e-10 2 -1.080954019383302e+00 -1.080954019369824e+00 1.34779e-11 7.58694e-10 3 7.081830359691943e-01 7.081830357422214e-01 2.26973e-10 1.21620e-09 * ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.603733249450324e-01 6.603733250677010e-01 1.22669e-10 1.81189e-10 2 2.279361511490853e+00 2.279361511593963e+00 1.03110e-10 1.44979e-10 3 -1.329660039807731e-01 -1.329660040494845e-01 6.87114e-11 3.59732e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.735975684487980e+00 -1.735975684492339e+00 4.35918e-12 5.47973e-11 2 -1.719892850199549e-01 -1.719892850227842e-01 2.82929e-12 2.55115e-11 3 -1.629772637928597e+00 -1.629772637929201e+00 6.04627e-13 3.76132e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 2.439017670892216e-01 2.439017670344431e-01 5.47785e-11 1.51567e-10 2 4.368058863529862e+00 4.368058863538044e+00 8.18190e-12 2.79450e-10 3 3.033240317032627e+00 3.033240317067800e+00 3.51732e-11 6.12203e-08 * ----------------------------------------------------------------------------------------------------- 23 Cr 1 6.485827138918904e-01 6.485827139033691e-01 1.14787e-11 7.24213e-11 2 2.692481758577562e-01 2.692481758617502e-01 3.99403e-12 1.55401e-11 3 1.037993952576543e+00 1.037993952600085e+00 2.35421e-11 2.19621e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.181205538325958e+00 1.181205538310318e+00 1.56402e-11 1.18969e-10 2 1.585094804821384e+00 1.585094804835449e+00 1.40654e-11 3.55089e-11 3 -6.758282926228554e-01 -6.758282926108559e-01 1.19995e-11 7.71496e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.187627539045026e+00 -1.187627539039847e+00 5.17919e-12 9.88811e-11 2 -1.915199392465639e+00 -1.915199392500678e+00 3.50393e-11 2.05689e-10 3 1.766803454318544e+00 1.766803454297592e+00 2.09528e-11 8.44464e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.870987031703276e+00 -1.870987031681194e+00 2.20819e-11 2.56373e-11 2 1.427817589385382e+00 1.427817589480341e+00 9.49594e-11 3.39333e-11 3 -2.804463272554012e+00 -2.804463272577574e+00 2.35629e-11 1.04174e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.760569512395521e+00 1.760569512401784e+00 6.26299e-12 2.97926e-11 2 -4.959003596406568e+00 -4.959003596579385e+00 1.72817e-10 3.06377e-09 * 3 3.456150928308985e-01 3.456150929349810e-01 1.04083e-10 1.04553e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.913742282465185e+00 -1.913742282490212e+00 2.50273e-11 2.05754e-10 2 1.922345560024040e+00 1.922345560012136e+00 1.19043e-11 4.25458e-10 3 1.554065444748554e-01 1.554065444735607e-01 1.29469e-12 8.97100e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.158916414220359e+00 -1.158916414270858e+00 5.04989e-11 1.87728e-11 2 -2.049542053086405e+00 -2.049542053090238e+00 3.83338e-12 9.76481e-11 3 4.517506315456896e-01 4.517506314679526e-01 7.77370e-11 4.60921e-11 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -4.771530454048356e-01 -4.771530454470262e-01 4.21906e-11 9.60983e-11 2 8.501312861744077e-01 8.501312861232931e-01 5.11146e-11 1.18982e-10 3 9.265373309130271e-01 9.265373308890760e-01 2.39512e-11 3.84593e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 5.864618002172928e-01 5.864618002275116e-01 1.02188e-11 3.10082e-10 2 -1.617134749753688e+00 -1.617134749809638e+00 5.59499e-11 2.50613e-10 3 1.326542832898334e-01 1.326542833593473e-01 6.95139e-11 1.66464e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.734698093461561e+00 1.734698093395874e+00 6.56868e-11 1.60370e-10 2 1.120927483453965e+00 1.120927483486823e+00 3.28582e-11 4.67109e-10 3 1.129979451743719e+00 1.129979451733215e+00 1.05038e-11 6.52518e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 3.78216e-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 = Fe | a0 = 3.6584033966064453 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.265595884579013e-01 5.265595884602476e-01 2.34635e-12 1.10607e-10 2 4.023507812054150e-01 4.023507811913057e-01 1.41093e-11 3.56934e-11 3 6.187822877543691e-01 6.187822877538939e-01 4.75175e-13 5.90770e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.728060275054459e+00 -1.728060274941685e+00 1.12774e-10 3.42317e-10 2 1.708942637698294e+00 1.708942637609772e+00 8.85221e-11 1.50988e-09 3 1.444105617683488e-01 1.444105617078538e-01 6.04950e-11 3.23779e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.926431958049233e-02 3.926431957141101e-02 9.08132e-12 1.69370e-09 2 3.716895683841974e-01 3.716895683339827e-01 5.02147e-11 4.29516e-11 3 -5.669061393745657e-01 -5.669061393605638e-01 1.40019e-11 2.14037e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.019094994200817e-01 -4.019094994228358e-01 2.75413e-12 8.07961e-10 2 1.302937843982400e+00 1.302937843998418e+00 1.60181e-11 1.71462e-10 3 -2.659998374930249e+00 -2.659998374928449e+00 1.80034e-12 1.11411e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.363490843599132e+00 1.363490843487471e+00 1.11660e-10 3.13274e-11 2 -1.584838478388195e+00 -1.584838478445493e+00 5.72975e-11 9.78169e-11 3 2.046711712051160e-01 2.046711711728271e-01 3.22889e-11 1.17026e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.507395439155923e-01 4.507395439741334e-01 5.85411e-11 5.88757e-08 * 2 -4.242589839510542e-01 -4.242589839510077e-01 4.64628e-14 7.52983e-08 * 3 1.562469963766446e-01 1.562469963822253e-01 5.58065e-12 3.89787e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -5.836675839886877e-01 -5.836675840016178e-01 1.29301e-11 5.89959e-10 2 1.008724720457324e+00 1.008724720473641e+00 1.63163e-11 2.55056e-10 3 3.081633156451103e-01 3.081633156508197e-01 5.70938e-12 2.43498e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.939074218083301e-01 2.939074218010442e-01 7.28584e-12 2.72823e-11 2 -2.412321853761739e+00 -2.412321853806880e+00 4.51412e-11 6.30047e-11 3 3.332246755921272e+00 3.332246755992986e+00 7.17142e-11 2.23118e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -2.349925832078555e-01 -2.349925829409138e-01 2.66942e-10 8.42276e-10 2 8.566978939771869e-02 8.566978983115479e-02 4.33436e-10 3.27816e-10 3 -2.764733444069984e-01 -2.764733444190978e-01 1.20994e-11 1.10676e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.482269696937013e-01 2.482269697086581e-01 1.49568e-11 1.91830e-11 2 -8.866874584064153e-01 -8.866874583978953e-01 8.51996e-12 6.42931e-11 3 4.925743762756941e-01 4.925743762766810e-01 9.86877e-13 1.81334e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.365936886603492e+00 1.365936886539931e+00 6.35612e-11 2.59129e-09 * 2 9.068474902752743e-01 9.068474902746860e-01 5.88307e-13 1.75136e-10 3 7.647450726554521e-01 7.647450727528018e-01 9.73497e-11 4.36807e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.122453005378834e-01 3.122453005390424e-01 1.15902e-12 9.93883e-11 2 -5.133676677260905e-01 -5.133676677274707e-01 1.38012e-12 2.07818e-10 3 2.123742677339506e-01 2.123742677265830e-01 7.36758e-12 1.64862e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.552927363404015e-01 -2.552927362567157e-01 8.36858e-11 1.24561e-09 2 2.987302546236828e+00 2.987302546253958e+00 1.71299e-11 5.70779e-10 3 -1.651556063531187e+00 -1.651556063700206e+00 1.69019e-10 8.96055e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.096944950980280e-01 -4.096944950823734e-01 1.56545e-11 4.11359e-10 2 -6.767484237698023e-01 -6.767484237969088e-01 2.71065e-11 4.33047e-10 3 5.567518025455890e-01 5.567518025029669e-01 4.26221e-11 1.58299e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -6.984509391272637e-01 -6.984509391131994e-01 1.40643e-11 2.14564e-10 2 3.025169160895880e-01 3.025169157721185e-01 3.17469e-10 2.85635e-09 * 3 -3.381595070101668e-01 -3.381595069417965e-01 6.83703e-11 4.44947e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 7.166254605590967e-01 7.166254605897945e-01 3.06978e-11 7.48913e-11 2 -6.957228285521754e-01 -6.957228285461828e-01 5.99254e-12 3.99413e-10 3 -5.380034081385574e-01 -5.380034080091781e-01 1.29379e-10 2.08489e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -6.328352490732725e-02 -6.328352488673748e-02 2.05898e-11 2.19155e-10 2 -2.932703870256831e+00 -2.932703870525053e+00 2.68222e-10 1.27898e-09 3 1.777529107579892e+00 1.777529107609890e+00 2.99976e-11 4.34252e-09 * ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.661096865941704e+00 3.661096865948117e+00 6.41309e-12 6.75286e-11 2 -5.564631996363595e-01 -5.564631996458957e-01 9.53626e-12 2.98295e-11 3 -1.402071196067406e+00 -1.402071196083913e+00 1.65077e-11 9.58829e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -7.974392771377373e-02 -7.974392770839298e-02 5.38075e-12 3.08743e-11 2 7.648414503124867e-01 7.648414503397292e-01 2.72424e-11 4.87413e-10 3 -9.574101407812720e-01 -9.574101407376167e-01 4.36553e-11 6.97643e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -8.679176094178462e-01 -8.679176093499954e-01 6.78508e-11 3.50996e-10 2 2.706707905921406e-01 2.706707904791638e-01 1.12977e-10 1.92902e-09 3 1.362625553049498e+00 1.362625552916231e+00 1.33267e-10 3.36179e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 6.047579815787127e-01 6.047579815613627e-01 1.73500e-11 1.96125e-09 2 5.566232263107331e-01 5.566232263293884e-01 1.86553e-11 1.98819e-10 3 7.836366411924218e-01 7.836366411866946e-01 5.72720e-12 8.46720e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.671261488135217e-01 5.671261487872729e-01 2.62489e-11 6.03159e-11 2 -2.655036303697234e+00 -2.655036303680925e+00 1.63083e-11 3.69738e-09 * 3 -2.111090726732529e+00 -2.111090726656505e+00 7.60241e-11 1.01278e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.178697135910276e-01 -9.178697135881909e-01 2.83673e-12 4.66627e-11 2 7.766066710653311e-01 7.766066710806768e-01 1.53457e-11 3.10997e-10 3 -8.543221726009694e-01 -8.543221726009365e-01 3.29736e-14 2.23009e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.348159790176504e-01 -7.348159790396341e-01 2.19837e-11 7.17765e-11 2 -1.753311466102192e+00 -1.753311466186551e+00 8.43585e-11 9.67240e-11 3 1.347127078029979e+00 1.347127078078688e+00 4.87090e-11 3.28918e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.173824064990584e+00 -1.173824064996514e+00 5.93037e-12 1.95894e-08 * 2 1.652717232922893e+00 1.652717232928380e+00 5.48717e-12 1.81542e-09 3 3.797307847459581e-01 3.797307847511479e-01 5.18979e-12 1.11651e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.223468819251647e+00 -1.223468819250093e+00 1.55431e-12 6.29507e-10 2 -4.238205738615117e-01 -4.238205738772479e-01 1.57362e-11 1.51327e-10 3 6.300996421222116e-01 6.300996420789818e-01 4.32298e-11 1.38210e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -6.807309020246389e-01 -6.807309019589747e-01 6.56643e-11 3.91167e-10 2 8.606498409738069e-01 8.606498410152235e-01 4.14165e-11 1.11411e-09 3 9.190301995911426e-01 9.190301996106440e-01 1.95014e-11 1.21372e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.083333209208321e+00 1.083333209242615e+00 3.42941e-11 1.77803e-10 2 -7.243019415440602e-01 -7.243019415556313e-01 1.15711e-11 9.47795e-11 3 -8.619280308871395e-01 -8.619280308314740e-01 5.56656e-11 1.07819e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.156273575045781e+00 -1.156273575154399e+00 1.08618e-10 4.11025e-10 2 1.794465746636102e+00 1.794465746780123e+00 1.44021e-10 1.89908e-10 3 -2.285003805651173e+00 -2.285003805710522e+00 5.93490e-11 1.45853e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.789696486524459e-01 -6.789696486476797e-01 4.76619e-12 5.26241e-11 2 -1.107691473563740e-01 -1.107691473621048e-01 5.73078e-12 1.45251e-10 3 -5.114599585337402e-01 -5.114599585151798e-01 1.85604e-11 2.00698e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.567320135266228e-01 3.567320135023422e-01 2.42805e-11 1.12396e-10 2 1.312819290777374e+00 1.312819290718114e+00 5.92595e-11 1.70310e-10 3 1.480530047557375e+00 1.480530047534346e+00 2.30294e-11 5.83678e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.989233230249966e-01 2.989233230137736e-01 1.12231e-11 3.41526e-11 2 -7.160243463078743e-01 -7.160243463903933e-01 8.25190e-11 1.11734e-10 3 -4.568927931040728e-01 -4.568927931191927e-01 1.51199e-11 1.50028e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 5.05938e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cr Fe | a0 = 3.719375309797579 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.048174503613729e+00 1.048174503608199e+00 5.53046e-12 1.64266e-10 2 8.711891689307180e-01 8.711891689383837e-01 7.66576e-12 4.99439e-11 3 9.201952190255440e-01 9.201952190221979e-01 3.34610e-12 1.93941e-09 * ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.372309767451757e-01 -9.372309767976958e-01 5.25201e-11 1.02489e-10 2 -1.816971050114367e-01 -1.816971050031507e-01 8.28596e-12 9.37571e-11 3 -7.321895367417498e-01 -7.321895367879429e-01 4.61930e-11 5.39626e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.622646935953099e+00 -2.622646935943819e+00 9.27969e-12 3.09393e-11 2 -1.072094953779140e+00 -1.072094953754065e+00 2.50753e-11 9.48226e-11 3 -2.055519836967505e+00 -2.055519836933831e+00 3.36735e-11 8.29474e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 3.337442507832450e-01 3.337442507822455e-01 9.99589e-13 1.20419e-10 2 -6.438412287327822e-01 -6.438412287267008e-01 6.08136e-12 8.78764e-11 3 -8.034647923601216e-01 -8.034647923607162e-01 5.94635e-13 9.76502e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -4.643040041647841e-02 -4.643040041661180e-02 1.33386e-13 7.07282e-11 2 -8.056896808756646e-01 -8.056896808581442e-01 1.75204e-11 1.48230e-09 * 3 8.218583473895018e-02 8.218583471280300e-02 2.61472e-11 6.03013e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 4.919008013322730e-01 4.919008013329482e-01 6.75182e-13 8.97359e-11 2 -3.192817816333817e-01 -3.192817816153587e-01 1.80230e-11 1.60454e-10 3 -5.092624478621661e-01 -5.092624478176444e-01 4.45217e-11 8.03262e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.281313925533805e-01 -2.281313925943663e-01 4.09858e-11 3.44285e-11 2 -8.397968980622593e-01 -8.397968980519737e-01 1.02857e-11 1.45236e-10 3 -1.389034000427003e+00 -1.389034000485890e+00 5.88871e-11 1.68770e-09 * ----------------------------------------------------------------------------------------------------- 8 Cr 1 1.440475855520780e+00 1.440475855498712e+00 2.20679e-11 2.12412e-09 * 2 1.678082871201343e+00 1.678082871208950e+00 7.60703e-12 5.34961e-11 3 2.403749068153921e-01 2.403749068006895e-01 1.47026e-11 4.77370e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 5.944488239783045e-02 5.944488239514999e-02 2.68047e-12 1.74133e-10 2 -1.302174824506186e-01 -1.302174824440201e-01 6.59853e-12 4.42283e-11 3 -5.889890114846714e-01 -5.889890114875724e-01 2.90101e-12 5.40199e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.204345130385011e-01 2.204345130425661e-01 4.06505e-12 1.20905e-09 * 2 -8.928118512356892e-01 -8.928118512019891e-01 3.37000e-11 8.26367e-11 3 7.601938867176974e-01 7.601938866516352e-01 6.60622e-11 1.20106e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.092744760175262e-01 -4.092744760150689e-01 2.45726e-12 3.99356e-10 2 -8.051090508111602e-01 -8.051090508245458e-01 1.33855e-11 3.72614e-11 3 -7.792704236916647e-01 -7.792704236403796e-01 5.12851e-11 8.49942e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.850861046247638e-01 3.850861046410188e-01 1.62549e-11 1.28798e-10 2 1.117956308596003e+00 1.117956308591839e+00 4.16400e-12 1.76977e-10 3 1.771899469394381e-01 1.771899469141881e-01 2.52500e-11 3.40206e-08 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.237299314876694e+00 -1.237299314859770e+00 1.69240e-11 3.33136e-10 2 -1.976065017778586e-01 -1.976065017937315e-01 1.58729e-11 1.07033e-10 3 -1.523450156235466e+00 -1.523450156237681e+00 2.21489e-12 8.37006e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -2.814440304979772e-01 -2.814440304646490e-01 3.33282e-11 4.77816e-10 2 6.758710870716832e-01 6.758710871448579e-01 7.31747e-11 6.61190e-11 3 -3.674522786421961e-01 -3.674522786746446e-01 3.24485e-11 7.69641e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 6.595482412133299e-01 6.595482412280582e-01 1.47283e-11 1.05430e-11 2 -1.688181684363111e+00 -1.688181684325377e+00 3.77340e-11 1.53752e-10 3 3.033989021036084e+00 3.033989021092080e+00 5.59965e-11 1.28937e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.268165524598960e+00 1.268165524632686e+00 3.37250e-11 3.06202e-11 2 2.403627701624091e+00 2.403627701591267e+00 3.28244e-11 9.79243e-11 3 8.868146670041743e-01 8.868146670116051e-01 7.43072e-12 1.79026e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.053196467945473e-01 6.053196467986867e-01 4.13936e-12 5.19155e-11 2 -2.068143528155848e-02 -2.068143529703419e-02 1.54757e-11 2.46675e-10 3 7.017371896981341e-01 7.017371897112107e-01 1.30765e-11 9.46186e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -2.042395453422121e+00 -2.042395453487262e+00 6.51417e-11 8.02678e-11 2 1.314549558142633e+00 1.314549558174766e+00 3.21332e-11 8.95855e-11 3 1.952771168208540e+00 1.952771168276862e+00 6.83225e-11 1.41215e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -6.634748407003185e-01 -6.634748407352286e-01 3.49101e-11 9.58906e-11 2 7.856366305665516e-01 7.856366305800044e-01 1.34528e-11 2.05988e-10 3 -4.315079679008184e-01 -4.315079679170977e-01 1.62793e-11 7.18628e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.418546105387844e+00 1.418546105391332e+00 3.48854e-12 1.42119e-10 2 3.217170244240641e-01 3.217170244388242e-01 1.47600e-11 2.70595e-11 3 -8.601577301814907e-01 -8.601577301980671e-01 1.65764e-11 6.63374e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 2.520883246430733e+00 2.520883246423683e+00 7.05036e-12 2.45395e-11 2 -9.811853809186912e-01 -9.811853809257661e-01 7.07490e-12 6.22199e-11 3 2.264699051879320e+00 2.264699051904566e+00 2.52460e-11 1.95390e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -1.361844381696866e+00 -1.361844381694670e+00 2.19602e-12 3.40037e-11 2 2.419484606514944e+00 2.419484606506617e+00 8.32667e-12 1.82294e-10 3 1.414595792863460e+00 1.414595792862461e+00 9.98535e-13 2.46474e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.729117952811615e-01 -9.729117952644820e-01 1.66794e-11 1.16449e-10 2 6.817580689333959e-01 6.817580689336566e-01 2.60791e-13 8.20766e-10 * 3 -8.477854133783654e-01 -8.477854133773421e-01 1.02329e-12 6.79560e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.322106568193772e+00 1.322106568180290e+00 1.34817e-11 4.77318e-11 2 -1.582859488537655e+00 -1.582859488525682e+00 1.19729e-11 9.33746e-11 3 -9.055697436141715e-01 -9.055697436123979e-01 1.77358e-12 1.41134e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -7.149850622507248e-02 -7.149850623264724e-02 7.57476e-12 2.59093e-10 2 -6.715043664681335e-01 -6.715043664530045e-01 1.51290e-11 1.62679e-10 3 1.825467935743190e+00 1.825467935742917e+00 2.72449e-13 4.35525e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -5.447959503089789e-01 -5.447959502820632e-01 2.69157e-11 9.12765e-11 2 -3.903636853874164e-01 -3.903636854069032e-01 1.94868e-11 8.87151e-11 3 -2.052864774002706e-02 -2.052864774413649e-02 4.10943e-12 1.52082e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.261786182566152e+00 -1.261786182576965e+00 1.08136e-11 8.38863e-09 * 2 1.024362550098317e+00 1.024362550089943e+00 8.37375e-12 5.13527e-11 3 -6.669779050380130e-01 -6.669779050957655e-01 5.77525e-11 2.15932e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 3.803969287675948e-01 3.803969287650983e-01 2.49645e-12 1.37021e-10 2 -5.243407686152162e-01 -5.243407686341504e-01 1.89342e-11 2.06087e-10 3 -4.050831646908997e-01 -4.050831646922952e-01 1.39555e-12 1.25948e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.226722356185007e+00 1.226722356171726e+00 1.32807e-11 3.87563e-11 2 -9.345434052747249e-01 -9.345434053060621e-01 3.13372e-11 3.89253e-11 3 -7.613700064652269e-01 -7.613700064672498e-01 2.02294e-12 1.74111e-11 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -2.105583625958893e-01 -2.105583625197071e-01 7.61822e-11 1.42745e-09 * 2 1.292998488372456e-01 1.292998489955538e-01 1.58308e-10 1.57087e-09 * 3 -1.841824822396115e+00 -1.841824822460194e+00 6.40792e-11 1.71098e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.598216568987537e-01 3.598216568964408e-01 2.31293e-12 1.05932e-10 2 -1.077144377986135e+00 -1.077144378018607e+00 3.24725e-11 1.89884e-10 3 5.637803503493622e-01 5.637803503317447e-01 1.76176e-11 4.82481e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -8.490481859247720e-01 -8.490481848658021e-01 1.05897e-09 1.52026e-09 * 2 3.354157022616439e-01 3.354157020748461e-01 1.86798e-10 1.78050e-10 3 6.654429147983844e-01 6.654429138683923e-01 9.29992e-10 1.40673e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 7.48290e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.05938e-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 5.05938e-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.