!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 Supported species : Co Ni 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 = Co | a0 = 2.097196578979492 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -2.332787966648747e+01 -2.332787966621627e+01 2.71204e-10 2.05355e-09 2 -1.041561313774892e+01 -1.041561313811223e+01 3.63306e-10 2.65288e-09 3 -1.729267156592696e+01 -1.729267156656745e+01 6.40497e-10 6.50270e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 2.778166946776925e-01 2.778166946890304e-01 1.13379e-11 1.07298e-09 2 -1.916406706259112e+01 -1.916406706258859e+01 2.52243e-12 2.77586e-09 3 -5.207733918292812e+01 -5.207733918309000e+01 1.61876e-10 6.67633e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.758993137650091e+01 -1.758993137642078e+01 8.01315e-11 3.50460e-09 2 -3.983292445608359e+01 -3.983292445685915e+01 7.75565e-10 1.38555e-08 3 -4.312855083991204e+00 -4.312855083936588e+00 5.46159e-11 1.64070e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -4.849912542839825e+01 -4.849912542846646e+01 6.82050e-11 4.88889e-09 2 -1.510641039161324e+01 -1.510641039161150e+01 1.74261e-12 7.04293e-09 3 -1.342442974098290e+01 -1.342442974103146e+01 4.85603e-11 1.35375e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -7.337637980489989e-01 -7.337637977479760e-01 3.01023e-10 5.92108e-09 2 -2.200061203884928e+01 -2.200061203881134e+01 3.79394e-11 2.49364e-09 3 -2.722224071221718e+01 -2.722224071279577e+01 5.78599e-10 6.02384e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 3.874493617134450e+01 3.874493617114948e+01 1.95023e-10 1.37722e-09 2 -1.936560153639017e+01 -1.936560153685822e+01 4.68049e-10 1.50812e-09 3 -4.239251645029357e+01 -4.239251645042386e+01 1.30285e-10 1.41348e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.793066567637222e+01 1.793066567610470e+01 2.67523e-10 4.17006e-09 2 -2.048500422034427e+01 -2.048500422029306e+01 5.12124e-11 2.37225e-09 3 -4.095777679872820e+00 -4.095777680235423e+00 3.62602e-10 1.16607e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 2.293929398902662e+01 2.293929398911779e+01 9.11662e-11 1.67099e-09 2 1.013541124585421e+01 1.013541124586299e+01 8.77698e-12 1.42277e-09 3 1.381790925508159e+01 1.381790925516387e+01 8.22880e-11 1.72677e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.496210499312058e+01 -2.496210499366699e+01 5.46404e-10 8.28205e-10 2 1.555313808408569e+01 1.555313808373518e+01 3.50516e-10 2.36220e-09 3 -2.505470438035256e+01 -2.505470438090272e+01 5.50155e-10 2.22720e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -6.865752611720327e+00 -6.865752612590496e+00 8.70169e-10 4.21893e-09 2 2.190148782329316e+01 2.190148782340755e+01 1.14394e-10 2.14354e-09 3 -2.105934476656476e+01 -2.105934476688243e+01 3.17677e-10 1.74747e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -9.127591255341711e+00 -9.127591255449644e+00 1.07933e-10 2.94327e-09 2 6.288210078182350e+00 6.288210077286620e+00 8.95730e-10 3.11059e-09 3 -1.045449673587254e+01 -1.045449673618855e+01 3.16010e-10 2.52858e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -4.156096301809679e+01 -4.156096301764669e+01 4.50100e-10 1.39272e-09 2 2.931098411807862e+01 2.931098411732756e+01 7.51058e-10 6.09199e-09 3 -1.627042431357227e+01 -1.627042431331438e+01 2.57891e-10 6.22990e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 1.435011070363339e+01 1.435011070294912e+01 6.84270e-10 2.76255e-09 2 2.229588002957770e+01 2.229588002998618e+01 4.08480e-10 3.76378e-09 3 -2.218429464253191e+01 -2.218429464249054e+01 4.13678e-11 2.70600e-08 * ----------------------------------------------------------------------------------------------------- 14 Co 1 2.966809317436413e+01 2.966809317563699e+01 1.27286e-09 1.16565e-08 2 1.378128386273016e+01 1.378128386397604e+01 1.24588e-09 4.21168e-09 3 -2.820556628693602e+01 -2.820556628682786e+01 1.08159e-10 1.46175e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.909264944379387e+01 1.909264944347262e+01 3.21258e-10 1.56135e-09 2 2.235633804957515e+01 2.235633804893682e+01 6.38323e-10 5.81668e-09 3 -9.221572069539771e+00 -9.221572069301597e+00 2.38174e-10 1.03787e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -3.418284599310045e+00 -3.418284600230396e+00 9.20351e-10 1.82516e-09 2 2.394621386944238e+01 2.394621386856254e+01 8.79840e-10 5.81879e-09 3 -1.223913814984405e+01 -1.223913814933514e+01 5.08910e-10 1.37715e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.907167326793819e+01 -1.907167326663429e+01 1.30390e-09 2.41012e-08 * 2 -1.980734704510087e+01 -1.980734704514824e+01 4.73683e-11 3.96732e-09 3 1.478871900140921e+01 1.478871900069709e+01 7.12113e-10 4.46430e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 -4.135839750082878e+00 -4.135839746745741e+00 3.33714e-09 3.55267e-08 * 2 -2.551650294727996e+01 -2.551650294699049e+01 2.89479e-10 8.41098e-10 3 -3.079544168597627e+00 -3.079544168943640e+00 3.46013e-10 6.10034e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 -4.984318746453694e+00 -4.984318746918619e+00 4.64926e-10 1.04335e-10 2 -1.972920363590092e+01 -1.972920363579004e+01 1.10877e-10 4.44632e-09 3 2.680447871208047e+01 2.680447871177766e+01 3.02805e-10 1.91806e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -3.817525676779965e+01 -3.817525676734478e+01 4.54861e-10 5.06561e-09 2 -1.823689250072362e+01 -1.823689250106702e+01 3.43402e-10 5.95232e-09 3 2.575846744144061e+01 2.575846743816959e+01 3.27102e-09 4.84256e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.402004625403038e+01 2.402004625350441e+01 5.25969e-10 1.37114e-09 2 -3.693681302243625e+01 -3.693681302192986e+01 5.06390e-10 4.55547e-09 3 1.622280228658367e+01 1.622280228720818e+01 6.24510e-10 4.49351e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 3.348536661949426e+01 3.348536661933660e+01 1.57662e-10 4.47448e-09 2 -2.266105065356238e+01 -2.266105065316976e+01 3.92617e-10 1.47670e-09 3 -1.568551108825457e+00 -1.568551109017495e+00 1.92038e-10 2.82000e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 2.003173816753373e+01 2.003173816788610e+01 3.52376e-10 1.55616e-09 2 -1.814716612201089e+01 -1.814716612254255e+01 5.31660e-10 5.23885e-09 3 2.047485659354328e+01 2.047485659318415e+01 3.59126e-10 1.30743e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -2.598985325712839e+00 -2.598985325860251e+00 1.47412e-10 2.31798e-08 * 2 -1.909151074916198e+01 -1.909151074839482e+01 7.67159e-10 4.89192e-09 3 4.320258967042982e+01 4.320258967083594e+01 4.06118e-10 4.22487e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.974453723457260e+01 -2.974453723502372e+01 4.51127e-10 1.20562e-08 2 2.462609658246922e+01 2.462609658226121e+01 2.08008e-10 1.41434e-08 3 2.058815915459802e+01 2.058815915447343e+01 1.24590e-10 2.89197e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -9.834567696190117e+00 -9.834567695266395e+00 9.23722e-10 1.92410e-09 2 2.444770509050377e+01 2.444770508964917e+01 8.54605e-10 3.13324e-09 3 2.404642365909786e+01 2.404642365724510e+01 1.85276e-09 3.39327e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 -1.630283362082751e+01 -1.630283361990569e+01 9.21812e-10 6.73002e-09 2 3.094424125934182e+01 3.094424125976612e+01 4.24301e-10 3.74479e-09 3 2.494214264050419e+01 2.494214263901597e+01 1.48821e-09 2.29069e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 -2.054111415750657e+01 -2.054111415666847e+01 8.38099e-10 2.23647e-09 2 7.009444140322778e+00 7.009444140798394e+00 4.75616e-10 1.21799e-09 3 8.605235801140635e+00 8.605235801104941e+00 3.56941e-11 4.74278e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 2.878897435266587e+01 2.878897435292379e+01 2.57920e-10 1.26091e-09 2 8.812988944300262e+00 8.812988943731451e+00 5.68811e-10 3.00071e-06 * 3 -1.109240261852306e+01 -1.109240261831310e+01 2.09953e-10 2.88049e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 3.725572823906148e+01 3.725572823957170e+01 5.10212e-10 4.59437e-08 * 2 2.042883042522934e+01 2.042883042476710e+01 4.62240e-10 2.42026e-09 3 1.721161105639739e+01 1.721161105650044e+01 1.03050e-10 2.39466e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.177049093395622e+01 2.177049093449106e+01 5.34843e-10 4.39592e-09 2 2.231053596429857e+01 2.231053596481244e+01 5.13872e-10 8.39584e-09 3 3.241580453003095e+01 3.241580452950803e+01 5.22924e-10 2.79967e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.311861289415472e+01 1.311861289341017e+01 7.44551e-10 2.84781e-09 2 2.234792995251227e+01 2.234792995292677e+01 4.14492e-10 8.71520e-08 * 3 3.236866985503504e+01 3.236866985480920e+01 2.25846e-10 8.50887e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 4.10245e-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. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.5200138092041016 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 9.276063577846236e-01 9.276063577248170e-01 5.98066e-11 4.61561e-10 2 9.058130051747434e-01 9.058130051663001e-01 8.44325e-12 7.68608e-10 3 1.327931832881450e+00 1.327931832885172e+00 3.72280e-12 2.12548e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 9.471470234488150e-02 9.471470244076045e-02 9.58790e-11 5.83939e-10 2 -4.109496825842651e-01 -4.109496826019484e-01 1.76833e-11 5.20134e-10 3 -1.317592739557869e+00 -1.317592739548283e+00 9.58589e-12 6.64062e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.297865016663039e+00 1.297865016884164e+00 2.21126e-10 2.93605e-10 2 6.821421613616454e-01 6.821421613037706e-01 5.78748e-11 9.23360e-10 3 -1.173113489557464e+00 -1.173113489363369e+00 1.94094e-10 1.01600e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.782692747263546e+00 -1.782692747302807e+00 3.92610e-11 7.80627e-10 2 -1.002506655650649e+00 -1.002506655640745e+00 9.90430e-12 8.78513e-10 3 1.016652817507290e+00 1.016652817518010e+00 1.07199e-11 1.21656e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.133875113499479e-01 -2.133875113475037e-01 2.44427e-12 3.41868e-10 2 1.369016024310106e+00 1.369016024274976e+00 3.51306e-11 1.88199e-10 3 1.592305710054140e+00 1.592305710057510e+00 3.36930e-12 2.13552e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -6.672471790164630e-01 -6.672471791033355e-01 8.68725e-11 6.10715e-10 2 -5.512305347941965e-01 -5.512305348032749e-01 9.07840e-12 3.17757e-10 3 -1.533973946552079e-01 -1.533973946455957e-01 9.61217e-12 4.38335e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 6.811873092883063e-01 6.811873090957509e-01 1.92555e-10 4.54760e-10 2 2.543003959031838e-01 2.543003958935731e-01 9.61070e-12 1.76566e-09 3 -1.774184730785452e+00 -1.774184730733676e+00 5.17755e-11 1.10642e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -6.370199146687481e-01 -6.370199146194888e-01 4.92593e-11 1.40237e-09 2 -1.603888931295839e+00 -1.603888931172586e+00 1.23253e-10 1.12948e-09 3 5.644904250031723e-01 5.644904249010719e-01 1.02100e-10 5.90151e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 4.328396172138909e-01 4.328396172378556e-01 2.39647e-11 9.23322e-11 2 -4.152548173364381e-01 -4.152548173095488e-01 2.68893e-11 2.83200e-08 * 3 8.282102995343328e-01 8.282102993254955e-01 2.08837e-10 2.66532e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -6.151144665538808e-01 -6.151144665680990e-01 1.42182e-11 1.33084e-09 2 9.380468614581705e-01 9.380468616213743e-01 1.63204e-10 2.59300e-10 3 4.130505084571106e-01 4.130505085578701e-01 1.00760e-10 4.12784e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 8.770518452913051e-01 8.770518452941028e-01 2.79776e-12 3.86607e-10 2 2.174609003739504e-01 2.174609004375538e-01 6.36034e-11 1.05626e-09 3 -3.055092190156545e-01 -3.055092191343799e-01 1.18725e-10 8.99301e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.215174064308431e+00 1.215174064320274e+00 1.18432e-11 8.32956e-11 2 -1.050722367561927e+00 -1.050722367611506e+00 4.95786e-11 6.84799e-11 3 5.492546960888385e-02 5.492546964048473e-02 3.16009e-11 4.63439e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.255053863716093e+00 1.255053863764888e+00 4.87950e-11 2.85735e-10 2 -5.851802196128147e-01 -5.851802197572833e-01 1.44469e-10 1.62637e-09 3 6.854362732344516e-02 6.854362770915351e-02 3.85708e-10 1.42838e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.799035484641714e-01 -7.799035484592706e-01 4.90086e-12 6.69448e-10 2 -1.161796739500095e+00 -1.161796739520597e+00 2.05016e-11 3.06314e-10 3 1.242755378173903e+00 1.242755378133918e+00 3.99851e-11 4.32637e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.650373137124194e-01 4.650373137395831e-01 2.71637e-11 9.03430e-10 2 2.173452707874069e+00 2.173452707891551e+00 1.74820e-11 2.26198e-10 3 -2.743793596456276e+00 -2.743793596484396e+00 2.81202e-11 1.73690e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.399789274567298e+00 1.399789274382057e+00 1.85240e-10 4.06020e-10 2 1.450132692472970e-01 1.450132694067204e-01 1.59423e-10 3.07559e-10 3 -6.348756601702874e-01 -6.348756601152764e-01 5.50110e-11 3.19946e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.465219655117730e-01 -1.465219655008183e-01 1.09547e-11 4.14995e-10 2 1.273537229904038e+00 1.273537229899478e+00 4.55902e-12 4.01279e-10 3 7.762434153771426e-01 7.762434154261459e-01 4.90034e-11 1.00356e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.045578449466560e+00 1.045578449500957e+00 3.43965e-11 3.43213e-10 2 -4.127944545572520e-01 -4.127944545795915e-01 2.23395e-11 1.65020e-08 * 3 -1.478578305058234e+00 -1.478578305230293e+00 1.72059e-10 8.96266e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.530778519125521e+00 1.530778519141849e+00 1.63285e-11 7.89125e-10 2 -9.064050796325464e-01 -9.064050796122055e-01 2.03408e-11 6.94269e-10 3 -8.662039478161908e-01 -8.662039479148403e-01 9.86495e-11 6.66731e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.039636419286910e+00 -1.039636419285542e+00 1.36802e-12 2.03428e-10 2 1.200045496331927e+00 1.200045496257533e+00 7.43938e-11 2.81638e-10 3 -4.299978153575155e-01 -4.299978153723710e-01 1.48555e-11 7.39817e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.247245682650513e+00 -1.247245682770766e+00 1.20253e-10 1.64821e-09 2 1.147966165837268e+00 1.147966165905489e+00 6.82214e-11 4.00220e-10 3 1.816329350892403e+00 1.816329350687433e+00 2.04971e-10 3.64449e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.064327689894369e-01 5.064327690585592e-01 6.91223e-11 3.63838e-10 2 -2.574418067521445e+00 -2.574418067682798e+00 1.61353e-10 2.37490e-10 3 2.539777561904899e+00 2.539777561851804e+00 5.30953e-11 5.88368e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -2.939321163248259e-01 -2.939321160524673e-01 2.72359e-10 1.06473e-09 2 5.741103343112132e-01 5.741103345145961e-01 2.03383e-10 4.91874e-10 3 -1.221749768100876e+00 -1.221749768024897e+00 7.59788e-11 5.47150e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.070799130665131e+00 -2.070799130728522e+00 6.33911e-11 6.11696e-10 2 -5.111456812095313e-01 -5.111456813454732e-01 1.35942e-10 7.03265e-10 3 -9.843577853153276e-01 -9.843577852834199e-01 3.19077e-11 1.82050e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.521243211716892e-01 -4.521243211519477e-01 1.97415e-11 6.59032e-10 2 -2.298693990675657e+00 -2.298693990609449e+00 6.62079e-11 1.89868e-09 3 -2.772889034403861e+00 -2.772889034401230e+00 2.63123e-12 1.05596e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.185859693964394e+00 -1.185859693975274e+00 1.08797e-11 4.28959e-10 2 2.497360789097968e-01 2.497360789154689e-01 5.67202e-12 7.51744e-11 3 4.487632777223746e-01 4.487632778241439e-01 1.01769e-10 4.34148e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.371420474846530e+00 2.371420475121563e+00 2.75032e-10 5.20635e-10 2 -1.120177065000665e+00 -1.120177064948443e+00 5.22218e-11 1.01360e-09 3 3.058965346447536e-01 3.058965345385241e-01 1.06230e-10 8.29159e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -9.613567285905337e-01 -9.613567285518979e-01 3.86358e-11 1.28571e-08 * 2 2.267745387701320e+00 2.267745387703358e+00 2.03748e-12 1.23709e-10 3 1.573567430240660e+00 1.573567430196882e+00 4.37781e-11 6.33208e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.315098472065185e+00 -2.315098472099878e+00 3.46927e-11 6.10788e-10 2 9.306236243644679e-01 9.306236245869030e-01 2.22435e-10 1.19908e-09 3 1.857690025235118e+00 1.857690025224712e+00 1.04063e-11 2.56678e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.041109900050013e+00 -1.041109900064457e+00 1.44438e-11 7.38996e-10 2 -2.736117506933102e-01 -2.736117507246555e-01 3.13454e-11 5.56204e-10 3 5.689496084772054e-01 5.689496082879941e-01 1.89211e-10 2.66443e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 5.007078841085832e-01 5.007078841486522e-01 4.00689e-11 4.98970e-09 * 2 1.581296034126016e+00 1.581296034181407e+00 5.53904e-11 3.64742e-10 3 -4.287690093703920e-01 -4.287690094086475e-01 3.82556e-11 2.88223e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.478123361708061e-01 8.478123361788982e-01 8.09208e-12 3.64835e-10 2 -1.031529639562579e+00 -1.031529639609305e+00 4.67257e-11 9.12173e-10 3 -7.110707774176800e-01 -7.110707774815007e-01 6.38207e-11 4.85096e-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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 5.62719e-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 = Co Ni | a0 = 3.5317435695054886 | (Configuration in file "config-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 1.850497943146932e+00 1.850497942723492e+00 4.23440e-10 6.56602e-10 2 6.535898937719877e-01 6.535898936417350e-01 1.30253e-10 3.40023e-09 3 8.343979979533343e-02 8.343980000834279e-02 2.13009e-10 2.96678e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.516485086427641e+00 -2.516485086568455e+00 1.40814e-10 3.67514e-10 2 8.955106956853578e-01 8.955106955838616e-01 1.01496e-10 1.92871e-10 3 -1.862153932558606e-01 -1.862153933293907e-01 7.35300e-11 1.37990e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.299003773273110e+00 -1.299003773198484e+00 7.46261e-11 5.61887e-10 2 -1.981818433982224e+00 -1.981818433951819e+00 3.04048e-11 1.56132e-10 3 -1.529252051844177e+00 -1.529252051658835e+00 1.85342e-10 2.85540e-08 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 6.632652567570931e-01 6.632652568714434e-01 1.14350e-10 2.23145e-09 2 3.760857563420748e+00 3.760857563390942e+00 2.98059e-11 1.77934e-09 3 -2.420253852556689e-01 -2.420253853703324e-01 1.14664e-10 7.29917e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.726755786583031e-02 -8.726755796449008e-02 9.86598e-11 2.48136e-10 2 -1.021242866316627e+00 -1.021242866420256e+00 1.03629e-10 1.51814e-09 3 -4.597594997427815e-01 -4.597594997404219e-01 2.35967e-12 8.17624e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.525196183328720e+00 1.525196183454727e+00 1.26007e-10 5.54198e-09 * 2 -1.590241494833757e+00 -1.590241494807714e+00 2.60425e-11 4.08534e-08 * 3 -1.984451219921544e+00 -1.984451219911415e+00 1.01292e-11 3.80521e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -2.204602009224028e-01 -2.204602009391713e-01 1.67685e-11 1.37955e-09 2 -1.471300056454882e+00 -1.471300056495992e+00 4.11093e-11 5.77393e-10 3 -6.235529688335157e-01 -6.235529687097504e-01 1.23765e-10 3.30809e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 4.468122585762708e-01 4.468122585792215e-01 2.95075e-12 8.51740e-10 2 3.438655160107086e+00 3.438655160040351e+00 6.67351e-11 2.10396e-10 3 3.652773262124541e+00 3.652773262087382e+00 3.71592e-11 1.86042e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.101641892091177e-01 1.101641892786002e-01 6.94826e-11 4.29990e-10 2 -1.467110401855893e+00 -1.467110401756496e+00 9.93978e-11 8.04431e-10 3 1.514800052827535e+00 1.514800052825867e+00 1.66844e-12 9.96860e-09 * ----------------------------------------------------------------------------------------------------- 10 Co 1 6.178134999880628e-01 6.178135000266490e-01 3.85862e-11 7.10933e-09 * 2 1.880966699027123e+00 1.880966698929301e+00 9.78224e-11 2.39515e-10 3 -1.570338264620662e+00 -1.570338264876283e+00 2.55622e-10 1.36621e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -5.060234573070908e+00 -5.060234573010698e+00 6.02096e-11 1.00155e-09 2 -1.060839769687064e+01 -1.060839769676477e+01 1.05878e-10 1.17657e-10 3 -3.575119950331467e+00 -3.575119950132090e+00 1.99377e-10 1.57974e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.918450665213702e+00 -1.918450665107353e+00 1.06349e-10 1.64287e-09 2 -5.627854157350355e-01 -5.627854157825327e-01 4.74972e-11 1.57776e-09 3 -2.215537082909567e+00 -2.215537082790226e+00 1.19341e-10 6.24539e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.869205068750960e+00 -1.869205068729112e+00 2.18481e-11 1.44453e-09 2 -1.307403628260612e+00 -1.307403628266323e+00 5.71121e-12 7.61389e-09 * 3 -1.864534128425333e+00 -1.864534128339581e+00 8.57516e-11 1.43041e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -3.862066290608793e-02 -3.862066290181276e-02 4.27517e-12 1.76971e-10 2 -2.156764452644984e-01 -2.156764452923464e-01 2.78480e-11 1.14549e-09 3 1.262792741826009e+00 1.262792741741983e+00 8.40259e-11 7.95811e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.072878686826626e+00 1.072878686795848e+00 3.07787e-11 1.95261e-09 2 2.346698106315791e+00 2.346698106130098e+00 1.85693e-10 8.66232e-10 3 -1.366043590610794e+00 -1.366043590754865e+00 1.44071e-10 1.24700e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.380109867511453e+00 2.380109867538815e+00 2.73612e-11 1.05210e-09 2 1.313035319307627e+01 1.313035319279123e+01 2.85043e-10 8.56090e-10 3 -9.161764928269507e+00 -9.161764928162656e+00 1.06851e-10 1.74716e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.319840025861658e+00 -1.319840025678689e+00 1.82969e-10 9.29348e-10 2 -1.370224522401591e+00 -1.370224522617060e+00 2.15469e-10 2.20715e-10 3 1.077078533812054e+00 1.077078533685476e+00 1.26578e-10 9.12048e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.015021073513823e+00 -2.015021073329309e+00 1.84513e-10 8.32164e-10 2 5.748152741469313e+00 5.748152741646487e+00 1.77174e-10 1.72324e-09 3 -1.905578362579073e+00 -1.905578362690978e+00 1.11905e-10 3.96155e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.497135652088486e+00 -1.497135651983329e+00 1.05157e-10 1.56100e-10 2 3.034978040025031e-01 3.034978039598102e-01 4.26929e-11 1.08528e-09 3 2.640543554759102e+00 2.640543554639160e+00 1.19942e-10 3.92054e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 3.504673152320368e-01 3.504673152672000e-01 3.51632e-11 5.21490e-11 2 -7.891489252214744e-01 -7.891489251750896e-01 4.63848e-11 5.78672e-10 3 -4.183277363107422e-01 -4.183277364285519e-01 1.17810e-10 7.26944e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 3.216642073043939e+00 3.216642073090004e+00 4.60654e-11 3.18997e-10 2 -2.254215218428760e+00 -2.254215218430422e+00 1.66178e-12 6.84034e-10 3 -3.129950828360430e+00 -3.129950828366395e+00 5.96589e-12 2.10714e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.765690036010832e-01 -1.765690035869685e-01 1.41147e-11 5.75285e-10 2 -1.233771962739496e+00 -1.233771962630871e+00 1.08624e-10 6.08098e-10 3 1.738691113880704e+00 1.738691114045255e+00 1.64551e-10 3.46653e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.479445691000197e-01 1.479445688773810e-01 2.22639e-10 4.82322e-10 2 5.144155908979908e-01 5.144155908878740e-01 1.01168e-11 8.26193e-10 3 2.600361176735688e-01 2.600361175978891e-01 7.56797e-11 1.29669e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.917790710180337e+00 -2.917790710123164e+00 5.71729e-11 6.72816e-10 2 -1.698658356135280e+00 -1.698658356238134e+00 1.02854e-10 1.05056e-09 3 1.818677693513653e+00 1.818677693499617e+00 1.40354e-11 2.68033e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -6.534901348249313e-01 -6.534901348712746e-01 4.63433e-11 1.74097e-10 2 -7.491107200471920e+00 -7.491107200459776e+00 1.21441e-11 7.06973e-10 3 -4.469673250341804e+00 -4.469673249992820e+00 3.48984e-10 1.53588e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.683868248755124e+00 2.683868248681527e+00 7.35967e-11 8.06197e-10 2 5.044613787529371e+00 5.044613788118830e+00 5.89459e-10 1.04876e-09 3 4.333494823808219e+00 4.333494823936749e+00 1.28530e-10 2.83478e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 9.408549269547053e-01 9.408549270256148e-01 7.09095e-11 1.00801e-09 2 3.472035045791976e-01 3.472035042772664e-01 3.01931e-10 4.79889e-10 3 -4.312026024293724e-01 -4.312026026795188e-01 2.50146e-10 5.13177e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -3.270131058265144e-02 -3.270131042431166e-02 1.58340e-10 4.52323e-10 2 3.994253907685804e+00 3.994253907610799e+00 7.50053e-11 9.57123e-11 3 3.156552461949878e+00 3.156552461996447e+00 4.65690e-11 1.29542e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -2.039790709496361e-01 -2.039790709015279e-01 4.81081e-11 4.51860e-10 2 -1.418909719593984e+01 -1.418909719583045e+01 1.09393e-10 8.69260e-10 3 1.001667864717108e+01 1.001667864715850e+01 1.25748e-11 2.98757e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.411001937668594e+00 2.411001937579142e+00 8.94520e-11 5.12423e-10 2 2.335277385456398e+00 2.335277385502904e+00 4.65059e-11 2.73003e-10 3 1.214617267635891e+00 1.214617267646761e+00 1.08697e-11 8.69200e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.522420457732530e+00 2.522420457416239e+00 3.16292e-10 2.50841e-09 2 3.003658462508467e+00 3.003658462434032e+00 7.44347e-11 3.41122e-10 3 1.253917766462821e-02 1.253917746917332e-02 1.95455e-10 8.96569e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 8.863171562020249e-01 8.863171563094390e-01 1.07414e-10 6.76081e-10 2 1.854495325379129e+00 1.854495325637401e+00 2.58272e-10 3.59313e-10 3 2.350611995600098e+00 2.350611995574482e+00 2.56160e-11 2.70844e-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 = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 1.55875e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.55875e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.55875e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.