!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 Supported species : Co Cr Cu Fe 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 = 3.5499996185302747 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.899198455386848e-01 5.899198459421809e-01 4.03496e-10 5.85982e-10 2 -9.259142154948470e-01 -9.259142154786243e-01 1.62227e-11 4.98123e-10 3 -8.249460429750048e-01 -8.249460426420913e-01 3.32914e-10 2.72605e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.776065877326526e+00 -1.776065877570030e+00 2.43504e-10 1.36769e-09 2 2.663440265645063e+00 2.663440265679286e+00 3.42233e-11 5.87440e-10 3 1.431728362496074e+00 1.431728362292502e+00 2.03572e-10 1.67053e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.128798168823005e+00 1.128798169029306e+00 2.06301e-10 3.83602e-09 2 -6.315160699992535e-01 -6.315160704106112e-01 4.11358e-10 1.46413e-09 3 -1.476825972220592e+00 -1.476825972235986e+00 1.53941e-11 2.08378e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.235011865851965e+00 1.235011866007432e+00 1.55466e-10 9.41310e-10 2 1.292525257997305e+00 1.292525258470269e+00 4.72964e-10 2.50929e-09 3 1.337411082291161e+00 1.337411082245118e+00 4.60429e-11 3.25114e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.201287963410353e+00 1.201287963415064e+00 4.71156e-12 2.21148e-09 2 -1.331832390998439e+00 -1.331832391063794e+00 6.53555e-11 1.12063e-09 3 9.004939418146913e-01 9.004939417969378e-01 1.77536e-11 1.34775e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.042554280920770e+00 -1.042554279817941e+00 1.10283e-09 2.07860e-09 2 1.123141106868058e+00 1.123141106834238e+00 3.38203e-11 2.28625e-09 3 1.016896654137085e+00 1.016896653828633e+00 3.08452e-10 1.34976e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.066327851873591e+00 2.066327851544059e+00 3.29532e-10 1.34211e-09 2 -4.902017714435781e+00 -4.902017714130174e+00 3.05606e-10 1.07515e-09 3 -5.807992882774184e+00 -5.807992882713532e+00 6.06519e-11 4.63070e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -3.762296257032654e+00 -3.762296257021947e+00 1.07070e-11 3.28948e-09 2 -2.206323141234015e+00 -2.206323141039661e+00 1.94354e-10 2.20974e-09 3 -1.951660223752252e+00 -1.951660223722706e+00 2.95459e-11 6.79442e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 6.210838654561646e-01 6.210838653591521e-01 9.70125e-11 2.50480e-09 2 -1.883532748138184e+00 -1.883532748057466e+00 8.07181e-11 6.79857e-10 3 -4.098528687788205e-01 -4.098528688781455e-01 9.93250e-11 1.77355e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.514972011302864e-01 -5.514972012899297e-01 1.59643e-10 4.38196e-09 2 1.122587236888701e+00 1.122587237042077e+00 1.53375e-10 1.05249e-09 3 -4.264006962422972e+00 -4.264006962195698e+00 2.27274e-10 3.83195e-08 * ----------------------------------------------------------------------------------------------------- 11 Co 1 1.809823377955947e+00 1.809823378333670e+00 3.77723e-10 5.72803e-09 2 -3.442448456445736e+00 -3.442448456112191e+00 3.33545e-10 3.75007e-09 3 -6.491681956857843e-01 -6.491681951025847e-01 5.83200e-10 1.88497e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.559878290958093e+00 -1.559878291529706e+00 5.71613e-10 2.79293e-09 2 3.909835536742298e+00 3.909835536844423e+00 1.02125e-10 7.16487e-09 3 6.162700351905580e-01 6.162700356089467e-01 4.18389e-10 3.21848e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -3.679305712759001e+00 -3.679305712550133e+00 2.08868e-10 1.39151e-09 2 -5.393139514078455e+00 -5.393139514145730e+00 6.72751e-11 1.11716e-06 * 3 -6.698373707193447e+00 -6.698373707337678e+00 1.44231e-10 1.94663e-09 ----------------------------------------------------------------------------------------------------- 14 Co 1 9.446401055644970e-01 9.446401058058036e-01 2.41307e-10 5.71829e-09 2 1.777317137263086e+00 1.777317137192743e+00 7.03433e-11 8.41099e-10 3 2.286473708751827e-01 2.286473709598858e-01 8.47031e-11 9.48293e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 6.484518841268464e+00 6.484518843295531e+00 2.02707e-09 3.01772e-09 2 -1.692697863594228e+00 -1.692697863580067e+00 1.41611e-11 1.66573e-09 3 1.551462147142192e+00 1.551462145725068e+00 1.41712e-09 5.88514e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.844033578986031e+00 1.844033579217927e+00 2.31896e-10 2.24217e-09 2 4.781832709954860e+00 4.781832709750026e+00 2.04833e-10 5.94111e-10 3 4.156871854489983e+00 4.156871854595247e+00 1.05264e-10 2.68460e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.552521208386630e+00 -2.552521207982606e+00 4.04023e-10 2.50324e-09 2 4.005626778137709e-01 4.005626770048846e-01 8.08886e-10 2.53166e-09 3 -2.381461718808236e+00 -2.381461719124828e+00 3.16591e-10 1.13247e-08 * ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.641073054751544e-01 -2.641073054684716e-01 6.68282e-12 4.80141e-09 2 5.040528964673990e+00 5.040528963390166e+00 1.28382e-09 2.14600e-09 3 2.159283292103809e-01 2.159283292634846e-01 5.31037e-11 2.29165e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.559708513348845e+00 2.559708513037259e+00 3.11587e-10 9.91086e-10 2 -2.152140372676628e+00 -2.152140372611897e+00 6.47309e-11 4.57931e-10 3 3.081945992951695e+00 3.081945993065601e+00 1.13905e-10 2.55567e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 8.813301902723476e-01 8.813301903971175e-01 1.24770e-10 7.67640e-09 2 1.541079182062642e+00 1.541079181389154e+00 6.73487e-10 2.38693e-09 3 -8.104493675571124e-01 -8.104493679280952e-01 3.70983e-10 1.79164e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 -4.377029822983979e+00 -4.377029823094055e+00 1.10076e-10 2.20248e-09 2 -1.286493233542377e+00 -1.286493233573983e+00 3.16058e-11 2.26429e-09 3 2.092615264344362e+00 2.092615264144113e+00 2.00249e-10 1.63560e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 2.351509364114515e+00 2.351509363859869e+00 2.54646e-10 1.86702e-09 2 6.287115571656528e+00 6.287115571189099e+00 4.67430e-10 2.94366e-09 3 4.155431522538628e+00 4.155431522496422e+00 4.22062e-11 7.01326e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.344748213436395e-01 -6.344748213447942e-01 1.15463e-12 6.93042e-10 2 7.515691487280172e-01 7.515691485318702e-01 1.96147e-10 2.92938e-09 3 -4.803767609623176e-01 -4.803767608776214e-01 8.46963e-11 1.24888e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.038885525541323e-01 6.038885526994233e-01 1.45291e-10 1.13920e-09 2 1.335073601696149e+00 1.335073601791311e+00 9.51619e-11 1.40350e-09 3 -1.276177551463189e+00 -1.276177550695582e+00 7.67606e-10 1.46139e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.798074693930785e+00 -1.798074693758858e+00 1.71927e-10 4.24564e-09 2 -2.740022020689379e+00 -2.740022019817821e+00 8.71558e-10 2.35395e-09 3 5.172257349293135e+00 5.172257349328026e+00 3.48912e-11 3.64375e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.208951880645412e+00 -2.208951880532217e+00 1.13195e-10 2.65281e-09 2 1.855965531068625e+00 1.855965531218425e+00 1.49800e-10 6.93460e-10 3 -2.734758018970576e+00 -2.734758018805787e+00 1.64790e-10 1.77465e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.958399805626498e+00 1.958399805602883e+00 2.36149e-11 1.76658e-09 2 -7.591498436318918e+00 -7.591498436322917e+00 3.99947e-12 1.06374e-09 3 -1.874247786702399e-01 -1.874247786346358e-01 3.56041e-11 2.17745e-08 * ----------------------------------------------------------------------------------------------------- 28 Co 1 -3.060929537212349e+00 -3.060929537516699e+00 3.04350e-10 6.39610e-10 2 3.026102525467907e+00 3.026102524673352e+00 7.94555e-10 1.45077e-09 3 -5.496619061472893e-01 -5.496619059282821e-01 2.19007e-10 4.62936e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -2.240213067638325e+00 -2.240213067705543e+00 6.72173e-11 2.42290e-10 2 -1.884960002326517e+00 -1.884960002085336e+00 2.41181e-10 1.89986e-09 3 1.559048127882266e+00 1.559048128746654e+00 8.64388e-10 3.11739e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.379808165561077e-01 -7.379808171644221e-01 6.08314e-10 2.90339e-09 2 1.416738145079403e+00 1.416738145267584e+00 1.88181e-10 3.29014e-09 3 1.047220471841977e+00 1.047220471670732e+00 1.71245e-10 3.41617e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.073602751044755e+00 2.073602751129573e+00 8.48179e-11 2.57494e-09 2 -2.384654741739380e+00 -2.384654741826253e+00 8.68736e-11 9.36109e-10 3 7.541378902595413e-01 7.541378902561139e-01 3.42737e-12 2.21511e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.891996132609915e+00 1.891996132817560e+00 2.07645e-10 1.74072e-09 2 2.123776322105736e+00 2.123776322170923e+00 6.51870e-11 1.32134e-09 3 1.184770561623103e+00 1.184770560895117e+00 7.27985e-10 1.62154e-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 = ----------------------- = 2.01938e-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 = Cr | a0 = 3.5299999237060566 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 4.856385320625336e-01 4.856385319029597e-01 1.59574e-10 1.02306e-09 2 -4.549824581528769e-01 -4.549824572429879e-01 9.09889e-10 1.65843e-09 3 -5.920188094523251e-01 -5.920188093967993e-01 5.55258e-11 8.39369e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -4.450000646898288e+00 -4.450000647094821e+00 1.96533e-10 9.21824e-10 2 -3.092806880161898e-02 -3.092806933224505e-02 5.30626e-10 1.38289e-09 3 5.393469654487253e-01 5.393469653783863e-01 7.03390e-11 1.46271e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.597387080478907e+00 1.597387080450607e+00 2.83003e-11 1.70523e-09 2 1.032006266745115e+00 1.032006267850558e+00 1.10544e-09 9.70791e-10 3 -1.131378958433581e+00 -1.131378958097206e+00 3.36375e-10 1.20847e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 7.168650082113992e-01 7.168650081207034e-01 9.06958e-11 4.05473e-09 2 1.103709811293477e+00 1.103709810968698e+00 3.24779e-10 2.73864e-10 3 1.315561228129262e+00 1.315561227970926e+00 1.58336e-10 5.71066e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.186170347814359e-02 3.186170318901546e-02 2.89128e-10 1.56367e-08 * 2 -2.009553428181586e+00 -2.009553427684436e+00 4.97150e-10 8.22431e-10 3 5.855579913285164e-01 5.855579918233766e-01 4.94860e-10 3.60143e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 9.196413824171940e-01 9.196413824853497e-01 6.81557e-11 3.87516e-09 2 2.585596854202374e+00 2.585596854660839e+00 4.58464e-10 8.81424e-10 3 -1.798428641924762e+00 -1.798428641444612e+00 4.80150e-10 6.00444e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -4.952731158727322e-01 -4.952731159038463e-01 3.11141e-11 1.80212e-09 2 -1.609784361545613e+00 -1.609784361608758e+00 6.31448e-11 3.40732e-09 3 2.394404273470203e+00 2.394404273596844e+00 1.26641e-10 1.43591e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.154121590233192e+00 -1.154121589838122e+00 3.95071e-10 7.84922e-10 2 1.415296521394352e+00 1.415296522475936e+00 1.08158e-09 1.94494e-09 3 -3.239601345003396e+00 -3.239601344793573e+00 2.09823e-10 3.15439e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 5.286566500066855e-01 5.286566497685466e-01 2.38139e-10 9.16845e-10 2 -1.022901509856137e+00 -1.022901509696875e+00 1.59262e-10 9.54749e-10 3 6.432661277845350e-01 6.432661277887711e-01 4.23617e-12 1.76829e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.722822800037861e+00 2.722822800322322e+00 2.84462e-10 7.40533e-10 2 -5.063936111174805e-01 -5.063936107871017e-01 3.30379e-10 2.48253e-09 3 -1.393049706844824e+00 -1.393049707848985e+00 1.00416e-09 1.94084e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 5.395504512849534e-01 5.395504511025339e-01 1.82420e-10 1.68937e-09 2 -2.293858103564871e-01 -2.293858137655580e-01 3.40907e-09 3.51767e-09 3 1.117154403227324e+00 1.117154404017560e+00 7.90236e-10 1.54559e-09 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -8.747413046397710e-01 -8.747413042667276e-01 3.73043e-10 1.02483e-09 2 -7.204700109207408e-02 -7.204700090838662e-02 1.83687e-10 1.12929e-09 3 2.253311356223933e+00 2.253311356734137e+00 5.10204e-10 8.65746e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 8.634297666464849e-02 8.634297685535762e-02 1.90709e-10 3.55577e-09 2 2.633802291328364e+00 2.633802291263395e+00 6.49694e-11 1.81293e-09 3 -1.723083441148002e+00 -1.723083440717295e+00 4.30707e-10 1.50765e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -9.934220181236402e-01 -9.934220186789581e-01 5.55318e-10 3.70403e-09 2 -1.470006308266579e+00 -1.470006308681508e+00 4.14929e-10 6.82096e-10 3 9.976587233240279e-01 9.976587237485913e-01 4.24563e-10 8.45859e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 4.103258449660952e+00 4.103258449633782e+00 2.71703e-11 8.14937e-10 2 -2.068656130965031e-01 -2.068656129686701e-01 1.27833e-10 2.14966e-09 3 1.782834990841625e+00 1.782834992590502e+00 1.74888e-09 9.31081e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -2.473594505664489e+00 -2.473594505489710e+00 1.74779e-10 4.50590e-10 2 1.846410604174247e+00 1.846410604220832e+00 4.65845e-11 2.04739e-10 3 3.153212913142689e-01 3.153212908726460e-01 4.41623e-10 1.94879e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.991203007794887e-01 -1.991203000092908e-01 7.70198e-10 8.85000e-10 2 6.588142273712626e-01 6.588142280265608e-01 6.55298e-10 1.76753e-09 3 1.064118906357277e+00 1.064118906845873e+00 4.88596e-10 2.73169e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.125241803119223e+00 2.125241803116280e+00 2.94342e-12 1.48797e-09 2 -2.858281706612729e-01 -2.858281708052138e-01 1.43941e-10 2.98883e-09 3 -2.382771345933664e+00 -2.382771346400662e+00 4.66998e-10 5.33856e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -2.072851402580755e+00 -2.072851402402383e+00 1.78372e-10 1.84043e-09 2 -1.051864305197864e+00 -1.051864305178420e+00 1.94447e-11 3.06575e-09 3 -9.159920692931192e-01 -9.159920693935880e-01 1.00469e-10 2.00208e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -6.212265818224755e-01 -6.212265833733988e-01 1.55092e-09 2.67304e-08 * 2 1.254157624044373e-01 1.254157626159017e-01 2.11464e-10 3.05231e-09 3 9.949264916827459e-01 9.949264920830917e-01 4.00346e-10 8.16495e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.794547961153761e+00 -1.794547962015465e+00 8.61704e-10 2.67613e-09 2 -5.586202651302781e+00 -5.586202652544628e+00 1.24185e-09 6.45255e-09 3 1.015097429273233e+00 1.015097432019275e+00 2.74604e-09 2.03214e-08 * ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.968159562004842e+00 5.968159562007611e+00 2.76934e-12 1.47200e-09 2 -1.951773491167327e+00 -1.951773491066117e+00 1.01210e-10 1.83768e-09 3 -2.367940605724444e+00 -2.367940605817626e+00 9.31819e-11 7.08061e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.297668256445514e+00 -1.297668256005532e+00 4.39982e-10 3.19033e-09 2 9.475088929972540e-01 9.475088932242334e-01 2.26979e-10 1.53854e-09 3 -1.150287220040688e+00 -1.150287220757784e+00 7.17096e-10 4.81812e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 4.734881120000324e-02 4.734881119861919e-02 1.38405e-12 6.51133e-09 2 3.172959938820072e+00 3.172959938939473e+00 1.19400e-10 3.10812e-09 3 2.501572077572498e+00 2.501572077300885e+00 2.71613e-10 2.15785e-09 ----------------------------------------------------------------------------------------------------- 25 Cr 1 9.660658394662720e-01 9.660658397514338e-01 2.85162e-10 1.36998e-09 2 -7.559419853052419e-01 -7.559419852268441e-01 7.83978e-11 5.63415e-09 3 1.092500047017546e-01 1.092500045498538e-01 1.51901e-10 1.99067e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.000434056282400e-01 -9.000434059311857e-01 3.02946e-10 1.36035e-09 2 -5.364557922769074e-01 -5.364557920514684e-01 2.25439e-10 1.63515e-09 3 -5.274611820707515e+00 -5.274611821022761e+00 3.15246e-10 2.05591e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -2.018426711619681e+00 -2.018426711472546e+00 1.47136e-10 1.56256e-09 2 -1.832069462698740e+00 -1.832069462801107e+00 1.02368e-10 1.88251e-09 3 -3.355638756748277e-01 -3.355638756218157e-01 5.30120e-11 5.37016e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -7.098582935429268e-01 -7.098582941191645e-01 5.76238e-10 1.21468e-09 2 -7.361574695323742e-01 -7.361574696207892e-01 8.84151e-11 9.89208e-10 3 1.225766283064387e+00 1.225766283428448e+00 3.64061e-10 4.58139e-09 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -3.888265719577860e+00 -3.888265719568822e+00 9.03766e-12 1.71568e-09 2 3.188733786231597e+00 3.188733786741453e+00 5.09856e-10 2.39360e-09 3 1.481018573189139e-01 1.481018571567390e-01 1.62175e-10 1.37784e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.238963957854166e+00 -1.238963958391885e+00 5.37719e-10 1.46315e-09 2 -1.570009419558961e-01 -1.570009409823569e-01 9.73539e-10 4.44014e-09 3 -9.833336186467303e-01 -9.833336192276174e-01 5.80887e-10 4.75246e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 1.921411672903151e-02 1.921411675997629e-02 3.09448e-11 6.52033e-10 2 7.663518875726830e-01 7.663518871910037e-01 3.81679e-10 2.59462e-09 3 2.723796604809347e+00 2.723796604844207e+00 3.48601e-11 8.28710e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 4.324070605614332e+00 4.324070605699456e+00 8.51239e-11 4.32990e-09 2 1.029535596030124e+00 1.029535596351958e+00 3.21833e-10 9.88364e-10 3 1.561014452955301e+00 1.561014453716528e+00 7.61227e-10 1.55145e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.71568e-08 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 = Cu | a0 = 3.6200002670288094 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -1.177305529049561e+00 -1.177305528734529e+00 3.15033e-10 2.09894e-09 2 -1.926427751782599e-01 -1.926427754930984e-01 3.14838e-10 3.60247e-09 3 -3.418551109026508e-01 -3.418551092314328e-01 1.67122e-09 4.80285e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.814255649896007e+00 -2.814255649781520e+00 1.14488e-10 1.00472e-09 2 5.642636562984886e+00 5.642636562715201e+00 2.69685e-10 3.14461e-09 3 -3.522563691576030e+00 -3.522563691362543e+00 2.13487e-10 5.76402e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -2.622830970766929e+00 -2.622830970807553e+00 4.06244e-11 9.20561e-10 2 -3.882216897369042e+00 -3.882216897639645e+00 2.70603e-10 5.93916e-10 3 4.584757553421929e+00 4.584757553720152e+00 2.98223e-10 1.87173e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.965392211853648e-01 8.965392210116735e-01 1.73691e-10 5.09153e-09 2 8.245637038976704e-01 8.245637035112743e-01 3.86396e-10 8.29280e-10 3 -7.575509915235876e-01 -7.575509914618069e-01 6.17807e-11 2.31106e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.925523825920142e+00 1.925523825850427e+00 6.97153e-11 7.57654e-10 2 -3.553356640095224e+00 -3.553356640069974e+00 2.52505e-11 5.63229e-10 3 -1.027088028576816e+00 -1.027088028610719e+00 3.39031e-11 1.92232e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.037645907146555e+00 1.037645906886067e+00 2.60488e-10 1.33371e-09 2 1.227453083891194e+00 1.227453083674827e+00 2.16366e-10 1.13276e-09 3 6.395485814489174e-02 6.395485816193207e-02 1.70403e-11 9.27596e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.239876426165003e-01 -1.239876424870056e-01 1.29495e-10 5.47716e-11 2 -1.762392490535667e-01 -1.762392488890271e-01 1.64540e-10 2.06500e-09 3 6.259254940485773e-01 6.259254937984055e-01 2.50172e-10 9.49084e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.117263332026899e+00 3.117263332012131e+00 1.47677e-11 5.39424e-10 2 2.468151177397492e+00 2.468151177389261e+00 8.23075e-12 1.57428e-09 3 1.384894697690834e+00 1.384894697503995e+00 1.86839e-10 1.66772e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -2.276618384775156e-01 -2.276618386409270e-01 1.63411e-10 7.44725e-10 2 -1.731966500424817e+00 -1.731966500387103e+00 3.77138e-11 2.97276e-10 3 2.557824019746223e-01 2.557824019037543e-01 7.08680e-11 1.53850e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.008310843847319e+00 3.008310843602515e+00 2.44804e-10 1.18789e-09 2 8.112834317426572e-01 8.112834317852046e-01 4.25474e-11 5.05800e-10 3 -1.495441271153941e+00 -1.495441271006758e+00 1.47182e-10 2.72837e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.775811635068666e+00 -1.775811634997926e+00 7.07394e-11 1.33109e-09 2 -1.806782445122821e+00 -1.806782445593547e+00 4.70725e-10 2.68752e-09 3 -1.539787904145085e+00 -1.539787904027857e+00 1.17228e-10 1.91737e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.900390543774813e+00 -2.900390543418972e+00 3.55841e-10 6.74702e-10 2 -2.978377325895247e-01 -2.978377326522631e-01 6.27384e-11 1.90633e-10 3 1.075509173154581e+00 1.075509172858705e+00 2.95876e-10 4.94804e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.049010810051968e-01 2.049010807885734e-01 2.16623e-10 2.80730e-09 2 1.053767557857263e+00 1.053767556754253e+00 1.10301e-09 6.16343e-10 3 3.628570125801828e-01 3.628570127238815e-01 1.43699e-10 6.83579e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -4.187000355654480e-02 -4.187000351591002e-02 4.06348e-11 1.26551e-09 2 1.772238268626024e-01 1.772238269193922e-01 5.67898e-11 2.82639e-09 3 -5.421530595497490e-01 -5.421530599770299e-01 4.27281e-10 6.66655e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.439161479409835e+00 1.439161479448404e+00 3.85687e-11 3.69186e-09 2 -2.099167829954239e+00 -2.099167829865798e+00 8.84408e-11 1.03996e-09 3 -1.233120937323942e+00 -1.233120937269740e+00 5.42020e-11 7.82352e-09 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -4.427165213656084e+00 -4.427165213919684e+00 2.63600e-10 1.12289e-09 2 1.235920438307706e+00 1.235920438955894e+00 6.48188e-10 6.09198e-10 3 -2.928649751721727e+00 -2.928649751772128e+00 5.04006e-11 1.84104e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 8.528880139539953e-01 8.528880139929278e-01 3.89325e-11 1.74223e-09 2 -5.111404322793778e-01 -5.111404322775240e-01 1.85374e-12 1.18000e-09 3 5.006879473390866e-02 5.006879508703999e-02 3.53131e-10 9.65966e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -4.596535712729911e+00 -4.596535712915776e+00 1.85865e-10 2.12890e-09 2 3.141141324023129e+00 3.141141323620215e+00 4.02914e-10 2.43565e-09 3 -4.527036034063257e+00 -4.527036034477494e+00 4.14238e-10 3.20891e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -2.670961011519231e+00 -2.670961011705424e+00 1.86194e-10 1.12797e-08 * 2 -2.967728121770108e+00 -2.967728121948726e+00 1.78618e-10 2.08519e-09 3 2.174571126274621e+00 2.174571126190155e+00 8.44662e-11 5.00949e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.062495360896058e-01 -3.062495362535535e-01 1.63948e-10 1.80481e-09 2 -2.159108372644699e+00 -2.159108372582498e+00 6.22014e-11 8.48146e-10 3 2.719283927479164e+00 2.719283927373415e+00 1.05750e-10 2.24174e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.343712337726609e+00 2.343712335368481e+00 2.35813e-09 1.83916e-09 2 -3.299783381332817e+00 -3.299783381153083e+00 1.79734e-10 2.15099e-09 3 -2.796867530828390e+00 -2.796867531359033e+00 5.30643e-10 6.33408e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.774936633883636e-02 -1.774936647087183e-02 1.32035e-10 6.56105e-10 2 -1.533278451163901e+00 -1.533278451198542e+00 3.46410e-11 5.76506e-10 3 7.509697025727130e-01 7.509697029941004e-01 4.21387e-10 2.61747e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 4.161392746090343e-01 4.161392747743049e-01 1.65271e-10 2.98280e-09 2 2.275349888897048e-01 2.275349894954734e-01 6.05769e-10 1.65218e-09 3 -2.141172826177086e-01 -2.141172824332335e-01 1.84475e-10 6.19054e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.153941988652392e+00 4.153941988630319e+00 2.20730e-11 8.39900e-10 2 4.388698332892039e+00 4.388698333057836e+00 1.65797e-10 1.63709e-10 3 3.498259674533017e+00 3.498259674421332e+00 1.11685e-10 1.70721e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.151280279379599e+00 -1.151280279363836e+00 1.57636e-11 2.34895e-09 2 2.046755407371640e-01 2.046755408966837e-01 1.59520e-10 4.95586e-09 3 -5.559594708202742e+00 -5.559594708037222e+00 1.65520e-10 3.63144e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.751878639453599e+00 1.751878639659838e+00 2.06239e-10 9.83470e-10 2 1.247579709563063e+00 1.247579709809617e+00 2.46554e-10 1.63963e-09 3 1.102968053996084e+00 1.102968053317295e+00 6.78789e-10 2.17894e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 3.456456846226638e+00 3.456456846102780e+00 1.23858e-10 5.13112e-10 2 -1.356210787217348e+00 -1.356210787321449e+00 1.04101e-10 3.24681e-09 3 1.902679376575040e+00 1.902679375756909e+00 8.18131e-10 1.90213e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.099809284459385e+00 -1.099809284387972e+00 7.14131e-11 1.00932e-09 2 2.708351917770803e+00 2.708351917734707e+00 3.60956e-11 9.36645e-10 3 1.606344544660405e+00 1.606344544553986e+00 1.06419e-10 2.25733e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 2.296303145274217e-01 2.296303144195797e-01 1.07842e-10 1.93326e-09 2 5.039563433845058e-01 5.039563431522183e-01 2.32288e-10 3.74726e-09 3 2.552682609501767e+00 2.552682609378326e+00 1.23440e-10 1.14465e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 2.376332687144960e+00 2.376332687396534e+00 2.51575e-10 1.14948e-09 2 4.434147285571317e-01 4.434147283632183e-01 1.93913e-10 6.28026e-09 3 3.413492044286507e+00 3.413492044570721e+00 2.84214e-10 1.58394e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.859604343033165e-01 -7.859604343190647e-01 1.57482e-11 1.01145e-09 2 -2.651162833762840e-02 -2.651162797201616e-02 3.65612e-10 1.75439e-09 3 -8.019249904496455e-01 -8.019249908725012e-01 4.22856e-10 7.52629e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -4.705011411534512e-01 -4.705011409106204e-01 2.42831e-10 1.20697e-09 2 -7.123814242256348e-01 -7.123814241741959e-01 5.14389e-11 9.07472e-10 3 -8.372497529935725e-01 -8.372497531692611e-01 1.75689e-10 2.64170e-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 = 2: |F_model - F_numer| error = ----------------------- = 1.37906e-08 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 = 3.5600000381469727 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.455461372394446e+00 5.455461372337251e+00 5.71942e-11 1.62521e-09 2 3.217599394932385e+00 3.217599395112237e+00 1.79852e-10 5.96125e-10 3 2.601000290021775e+00 2.601000289982852e+00 3.89226e-11 3.89008e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 5.102841133905129e+00 5.102841133888289e+00 1.68399e-11 1.12447e-09 2 -2.615146900248332e+00 -2.615146900165318e+00 8.30140e-11 4.74163e-10 3 -3.222034360607453e+00 -3.222034359977217e+00 6.30236e-10 3.13352e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.923370795776407e+00 1.923370795817245e+00 4.08380e-11 1.21635e-09 2 -3.530947530489888e+00 -3.530947531152904e+00 6.63016e-10 1.92350e-09 3 -4.885148069993655e+00 -4.885148069759913e+00 2.33742e-10 1.86157e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.274135007315207e+00 -4.274135007202119e+00 1.13088e-10 5.99718e-10 2 -1.939418524390047e-01 -1.939418524791267e-01 4.01220e-11 1.35564e-09 3 4.335074853309103e+00 4.335074853491746e+00 1.82643e-10 3.74108e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.394873786026821e+00 -1.394873786272909e+00 2.46088e-10 2.33543e-09 2 3.805585493401144e+00 3.805585494244636e+00 8.43492e-10 2.52210e-09 3 3.365954715019760e+00 3.365954715230421e+00 2.10662e-10 4.02163e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -3.078119127514090e+00 -3.078119127460086e+00 5.40044e-11 1.35437e-08 * 2 9.633064556337196e-01 9.633064544384671e-01 1.19525e-09 1.90322e-09 3 4.405068123862087e+00 4.405068123631534e+00 2.30552e-10 1.12225e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.330255352724755e+00 -2.330255352772649e+00 4.78937e-11 6.35448e-09 2 1.333606720409437e+00 1.333606720524549e+00 1.15111e-10 4.91652e-09 3 -4.935454272302539e-01 -4.935454272933390e-01 6.30851e-11 2.71767e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 4.387980206485151e+00 4.387980206742886e+00 2.57734e-10 1.43177e-10 2 -2.915080329552669e+00 -2.915080329502051e+00 5.06182e-11 2.91689e-09 3 -2.468251656629958e+00 -2.468251657353476e+00 7.23518e-10 1.59044e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.920995160692982e-01 -3.920995152883345e-01 7.80964e-10 6.89125e-09 2 -1.126058761572912e+00 -1.126058761449250e+00 1.23662e-10 1.35525e-09 3 -2.936148987820370e+00 -2.936148987823707e+00 3.33777e-12 1.08310e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.305793914886696e+00 1.305793914753937e+00 1.32759e-10 1.06192e-08 * 2 -4.405509877143138e-01 -4.405509876756205e-01 3.86934e-11 1.73032e-09 3 -2.624286191893060e-02 -2.624286213459423e-02 2.15664e-10 2.19697e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.849162188151278e+00 -4.849162188203800e+00 5.25215e-11 3.88920e-09 2 -3.088291194927612e+00 -3.088291195066049e+00 1.38436e-10 1.17609e-09 3 9.792578639963845e-01 9.792578637731626e-01 2.23222e-10 2.77444e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -3.172499504023288e+00 -3.172499503984138e+00 3.91505e-11 5.72368e-10 2 1.830444747990364e+00 1.830444747856319e+00 1.34044e-10 1.76690e-09 3 4.671985420700880e-01 4.671985422938852e-01 2.23797e-10 7.99015e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.421744534885116e+00 1.421744535014290e+00 1.29174e-10 3.20969e-09 2 3.461986084653384e-01 3.461986085746296e-01 1.09291e-10 5.30832e-09 3 6.084532908756417e-02 6.084532878919869e-02 2.98365e-10 1.40677e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.064809150176267e+00 -5.064809148380126e+00 1.79614e-09 6.92378e-09 2 -4.595340894249069e+00 -4.595340894583357e+00 3.34288e-10 2.99407e-10 3 4.784158003263117e+00 4.784158003036043e+00 2.27073e-10 8.05051e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -9.198667642000319e-01 -9.198667642310345e-01 3.10026e-11 2.02858e-09 2 -1.127873089325307e+00 -1.127873089566021e+00 2.40714e-10 1.13458e-08 * 3 -4.382965254404557e+00 -4.382965254627533e+00 2.22975e-10 1.45389e-08 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.374463102179655e+00 6.374463102509973e+00 3.30318e-10 4.75064e-10 2 2.953011651733234e+00 2.953011651753636e+00 2.04028e-11 5.85857e-10 3 -2.883618076419077e+00 -2.883618076698145e+00 2.79067e-10 1.10701e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -4.248667389857543e+00 -4.248667390570033e+00 7.12491e-10 1.02716e-09 2 -4.438711656307923e+00 -4.438711656440572e+00 1.32649e-10 3.17129e-09 3 -6.233895599401453e+00 -6.233895599595713e+00 1.94260e-10 1.95394e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.990374446302436e+00 1.990374446748893e+00 4.46457e-10 2.48498e-10 2 3.049905750362784e+00 3.049905750521965e+00 1.59181e-10 1.99085e-10 3 3.029127668713026e+00 3.029127668576228e+00 1.36798e-10 1.12303e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 6.942518815121192e+00 6.942518814854912e+00 2.66279e-10 5.29487e-10 2 -2.616484268828117e+00 -2.616484267518181e+00 1.30994e-09 2.72652e-08 * 3 2.013656281751224e+00 2.013656281298406e+00 4.52818e-10 2.22311e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.611803827169072e+00 -2.611803827106605e+00 6.24669e-11 9.46560e-10 2 7.695875531556680e+00 7.695875531550660e+00 6.02007e-12 1.02000e-09 3 5.195371178140347e+00 5.195371178173329e+00 3.29825e-11 5.61889e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.454504071640735e+00 -2.454504071486919e+00 1.53816e-10 1.15151e-09 2 -7.675309666323933e-01 -7.675309666360574e-01 3.66407e-12 3.61231e-11 3 -3.252995732824281e+00 -3.252995733347725e+00 5.23444e-10 4.71658e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.919514120621824e+00 2.919514120669295e+00 4.74718e-11 2.37107e-09 2 -5.322396702525844e+00 -5.322396702514689e+00 1.11555e-11 1.09143e-09 3 -3.890820833486642e-01 -3.890820864092188e-01 3.06055e-09 5.60015e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.566796113951397e+00 -1.566796113951908e+00 5.10481e-13 8.68574e-10 2 4.344445863352105e+00 4.344445863406207e+00 5.41025e-11 1.87200e-10 3 -3.485450912224537e+00 -3.485450911823679e+00 4.00858e-10 7.95547e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.679845732724176e+00 -1.679845732471749e+00 2.52428e-10 4.34746e-09 2 -2.357912278070785e+00 -2.357912278000599e+00 7.01861e-11 6.04847e-10 3 3.521919954897989e+00 3.521919955201584e+00 3.03594e-10 3.55665e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.288686080454144e+00 -1.288686080683943e+00 2.29798e-10 1.19903e-09 2 2.220896569709134e+00 2.220896569573782e+00 1.35353e-10 2.19385e-09 3 -1.320777276331950e+00 -1.320777276520303e+00 1.88353e-10 4.24353e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 8.774299387126765e-01 8.774299386548339e-01 5.78426e-11 2.69359e-09 2 9.889579196310284e-02 9.889579204441212e-02 8.13093e-11 1.27765e-09 3 5.941200505116602e+00 5.941200505016454e+00 1.00148e-10 1.50324e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.274952357052088e-01 -1.274952354513419e-01 2.53867e-10 3.83809e-10 2 -6.091714971938326e+00 -6.091714972750793e+00 8.12467e-10 9.71354e-10 3 2.049580501061664e-01 2.049580499371869e-01 1.68979e-10 1.62227e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.861103500230182e+00 1.861103500460299e+00 2.30117e-10 1.77975e-09 2 -3.745413729197065e-01 -3.745413725939110e-01 3.25796e-10 1.54663e-09 3 -2.900016584412593e+00 -2.900016584541885e+00 1.29292e-10 3.56983e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -6.740185813399310e+00 -6.740185813448342e+00 4.90319e-11 1.70628e-09 2 2.808027836093461e+00 2.808027835915520e+00 1.77941e-10 2.39120e-09 3 -5.721707757368532e+00 -5.721707757677991e+00 3.09459e-10 1.21006e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 3.091488676238907e-01 3.091488682854498e-01 6.61559e-10 1.04127e-09 2 2.554002368142809e+00 2.554002367139335e+00 1.00347e-09 1.66809e-09 3 -6.848539499599615e-01 -6.848539499275245e-01 3.24371e-11 4.23969e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 4.626017553950260e+00 4.626017554011777e+00 6.15170e-11 6.16627e-10 2 2.172679666867541e+00 2.172679667002489e+00 1.34948e-10 5.95694e-10 3 4.939821460373208e+00 4.939821460213896e+00 1.59313e-10 1.46231e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.960423580275630e-01 6.960423580469135e-01 1.93505e-11 3.24004e-10 2 2.208041307128962e+00 2.208041307630316e+00 5.01354e-10 3.17770e-09 3 -5.578782288322155e-01 -5.578782303713594e-01 1.53914e-09 6.84019e-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 = 10, direction = 3: |F_model - F_numer| error = ----------------------- = 8.21799e-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 = Ni | a0 = 3.520000648498536 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.257072669619208e+00 -2.257072669882375e+00 2.63167e-10 8.26873e-10 2 -1.052901573797627e+00 -1.052901574009772e+00 2.12145e-10 4.12134e-09 3 -1.678494521022807e+00 -1.678494520761100e+00 2.61707e-10 2.06416e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.207202969283978e+00 -2.207202969287507e+00 3.52962e-12 1.91916e-09 2 4.118036253852535e+00 4.118036252896049e+00 9.56486e-10 1.49026e-09 3 -3.523653382753232e+00 -3.523653382605181e+00 1.48051e-10 8.97422e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.300545312715636e-01 8.300545317570264e-01 4.85463e-10 3.09173e-09 2 -9.864259782737329e-01 -9.864259777054132e-01 5.68320e-10 2.86946e-09 3 3.001245911258848e+00 3.001245911759123e+00 5.00275e-10 2.73320e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.114009148533421e+00 1.114009148546193e+00 1.27724e-11 1.73894e-09 2 -1.876598949645051e-01 -1.876598952542560e-01 2.89751e-10 8.73993e-10 3 1.451011456033260e-01 1.451011454069325e-01 1.96393e-10 1.92682e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.230997178339814e+00 1.230997178257740e+00 8.20737e-11 2.76812e-09 2 -6.622813082408855e-01 -6.622813078699802e-01 3.70905e-10 1.49391e-09 3 5.297871975720753e-01 5.297871976544021e-01 8.23268e-11 5.54290e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.443095117308405e-01 -7.443095106228059e-01 1.10803e-09 2.16526e-09 2 -2.099718698911578e+00 -2.099718698959383e+00 4.78044e-11 9.74457e-10 3 -2.223472075288979e+00 -2.223472075986445e+00 6.97467e-10 7.07377e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -6.429199405921163e-01 -6.429199407547211e-01 1.62605e-10 1.07273e-09 2 1.755284566945250e+00 1.755284566448714e+00 4.96536e-10 1.84817e-09 3 1.212700837245721e-01 1.212700835611664e-01 1.63406e-10 2.51076e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.039954956238899e+00 1.039954953299994e+00 2.93890e-09 3.80096e-09 2 -2.914622759924018e+00 -2.914622760284678e+00 3.60660e-10 2.36675e-09 3 3.487209592247027e+00 3.487209593891546e+00 1.64452e-09 3.34228e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.126000019481602e+00 1.126000018449532e+00 1.03207e-09 1.12191e-09 2 -1.235495458200133e+00 -1.235495458106554e+00 9.35789e-11 2.41948e-09 3 1.197685369001691e+00 1.197685371208570e+00 2.20688e-09 2.79750e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -3.485120195099485e+00 -3.485120194598212e+00 5.01273e-10 3.38960e-10 2 3.241253475963609e+00 3.241253476506202e+00 5.42592e-10 2.91652e-09 3 -7.182498717240536e-01 -7.182498713509916e-01 3.73062e-10 1.31932e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.190594810111735e+00 -2.190594809545592e+00 5.66144e-10 2.02628e-09 2 7.726882531473758e-01 7.726882530433502e-01 1.04026e-10 1.71704e-09 3 2.941308260802284e+00 2.941308260685910e+00 1.16374e-10 2.73361e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.000695257337747e+00 1.000695257509464e+00 1.71717e-10 4.61158e-10 2 -1.665058521766305e+00 -1.665058521504552e+00 2.61753e-10 4.34787e-09 3 9.167224039861718e-01 9.167224046367070e-01 6.50535e-10 1.19549e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 4.203344242729714e+00 4.203344242827201e+00 9.74874e-11 2.67128e-09 2 -3.743256716353975e+00 -3.743256716812717e+00 4.58742e-10 1.15416e-09 3 -3.328028465977358e+00 -3.328028465824147e+00 1.53211e-10 1.06399e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 8.249518508088685e-01 8.249518508548381e-01 4.59697e-11 2.00965e-09 2 -1.305399078288182e+00 -1.305399078295485e+00 7.30260e-12 3.81602e-09 3 -1.054484259920528e+00 -1.054484259920869e+00 3.41505e-13 1.41244e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.863733538824218e+00 1.863733539267252e+00 4.43034e-10 4.38471e-09 2 4.975439060459120e+00 4.975439059963592e+00 4.95528e-10 3.03292e-09 3 3.428858554830276e+00 3.428858554879092e+00 4.88165e-11 4.20993e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.202949186024675e+00 -1.202949186001176e+00 2.34990e-11 8.63854e-10 2 8.162899245651092e-01 8.162899243842145e-01 1.80895e-10 2.06785e-09 3 5.021039563149365e+00 5.021039563123534e+00 2.58309e-11 1.29062e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.973564088504329e-01 -3.973564088265608e-01 2.38721e-11 6.90637e-10 2 1.209953386566531e+00 1.209953386591068e+00 2.45370e-11 1.32240e-09 3 -1.587750404709189e+00 -1.587750404616661e+00 9.25280e-11 7.96023e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.604512957716532e+00 -2.604512957724566e+00 8.03402e-12 5.62511e-10 2 -3.423548738052219e+00 -3.423548740391848e+00 2.33963e-09 1.87427e-09 3 -6.314901236824823e+00 -6.314901236202386e+00 6.22437e-10 5.02440e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.942393092487182e+00 1.942393092714280e+00 2.27099e-10 2.51889e-09 2 1.040342730716016e+00 1.040342729681185e+00 1.03483e-09 7.53726e-09 3 3.600725169969443e-01 3.600725170848422e-01 8.78979e-11 6.15081e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -7.712819592447171e-01 -7.712819585006219e-01 7.44095e-10 4.62591e-09 2 -1.900628350304931e+00 -1.900628350367193e+00 6.22620e-11 1.23621e-09 3 9.524457026931570e-01 9.524457012136375e-01 1.47952e-09 6.94008e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -4.089159477660384e-01 -4.089159475845300e-01 1.81508e-10 2.29284e-09 2 -3.848216910828058e-01 -3.848216917351694e-01 6.52364e-10 6.31567e-10 3 1.191838234496688e+00 1.191838234731767e+00 2.35079e-10 1.82956e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -6.706103400887063e-01 -6.706103404712556e-01 3.82549e-10 2.27250e-09 2 -1.854056354333248e+00 -1.854056354425564e+00 9.23162e-11 1.03458e-09 3 -4.777472407696468e+00 -4.777472407693695e+00 2.77289e-12 5.07479e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.368860953707459e+00 -1.368860953623778e+00 8.36811e-11 2.48978e-09 2 6.059825342455173e-01 6.059825342584272e-01 1.29099e-11 1.26580e-09 3 -1.837859415422115e-01 -1.837859416527058e-01 1.10494e-10 6.61894e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.933900329455287e+00 4.933900329692399e+00 2.37113e-10 2.07460e-09 2 -2.998339605419383e+00 -2.998339605412056e+00 7.32703e-12 1.72005e-09 3 2.906078296354630e+00 2.906078296452241e+00 9.76108e-11 1.16731e-06 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.940304734945910e-01 -5.940304738522454e-01 3.57654e-10 4.01890e-09 2 8.588065160497652e-01 8.588065161805390e-01 1.30774e-10 1.97040e-09 3 -4.077582731692067e+00 -4.077582731163439e+00 5.28629e-10 2.49814e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.169221995932942e+00 -2.169221995550206e+00 3.82736e-10 2.81941e-10 2 2.394142766480589e+00 2.394142766469421e+00 1.11675e-11 3.34970e-09 3 -4.747398935625230e+00 -4.747398935846462e+00 2.21232e-10 1.95518e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.831910863364433e-02 -7.831910881790079e-02 1.84256e-10 1.94959e-09 2 4.274389497350971e+00 4.274389497531153e+00 1.80182e-10 1.16095e-09 3 4.250899586497495e+00 4.250899585536112e+00 9.61383e-10 8.87807e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.388542212919629e+00 -2.388542212981471e+00 6.18416e-11 4.80638e-09 2 2.062640963182682e+00 2.062640963173310e+00 9.37117e-12 5.42157e-09 3 2.542569006253223e+00 2.542569006157719e+00 9.55040e-11 1.02417e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.808856009846244e+00 2.808856009730242e+00 1.16002e-10 1.03088e-09 2 -4.509384920827701e+00 -4.509384920985218e+00 1.57517e-10 1.96279e-09 3 -3.126123716137152e+00 -3.126123716332971e+00 1.95818e-10 1.32887e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.287238677285399e-01 8.287238679823377e-01 2.53798e-10 2.95285e-09 2 -5.652507697020557e-01 -5.652507697377100e-01 3.56544e-11 2.35114e-09 3 -1.782079322609164e+00 -1.782079323478597e+00 8.69434e-10 2.13764e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -4.254576802118086e-01 -4.254576804339966e-01 2.22188e-10 3.51680e-10 2 2.735992435826853e+00 2.735992435813061e+00 1.37921e-11 2.46422e-10 3 2.517922775285572e+00 2.517922775556090e+00 2.70519e-10 4.38939e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.596652979454420e-01 8.596652978015173e-01 1.43925e-10 1.59315e-09 2 6.276080530913605e-01 6.276080537309793e-01 6.39619e-10 3.62310e-09 3 3.611423072769920e+00 3.611423071064316e+00 1.70560e-09 4.20136e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.82599e-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 Cr Cu Fe Ni | a0 = 3.5486620778898152 | (Configuration in file "config-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 7.182298193168981e-01 7.182298193576422e-01 4.07441e-11 2.34282e-09 2 6.236097389270224e-01 6.236097394971107e-01 5.70088e-10 1.10117e-09 3 1.170558515846656e+00 1.170558515555758e+00 2.90898e-10 7.58794e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.068795771477181e+00 -1.068795772300269e+00 8.23088e-10 3.56560e-09 2 3.063394884210921e+00 3.063394884267037e+00 5.61160e-11 8.75521e-10 3 1.206965398704721e-01 1.206965399252203e-01 5.47483e-11 5.88851e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.962024200542943e+00 -3.962024200419205e+00 1.23738e-10 1.04124e-09 2 -3.980003188195128e+00 -3.980003187896057e+00 2.99071e-10 1.37391e-09 3 -1.758755312312422e+00 -1.758755312752706e+00 4.40283e-10 3.90799e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -8.113562201049739e-02 -8.113562200165876e-02 8.83862e-12 1.05303e-09 2 -6.286927905648323e-01 -6.286927914446947e-01 8.79862e-10 1.92142e-09 3 -2.884120910156832e+00 -2.884120910663535e+00 5.06703e-10 1.24633e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 9.134919762720287e-01 9.134919759896162e-01 2.82413e-10 3.01235e-10 2 -6.134490376082474e-01 -6.134490375042364e-01 1.04011e-10 1.33686e-06 * 3 1.126601949858771e-01 1.126601951797199e-01 1.93843e-10 9.00435e-07 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.957067832587044e-01 -1.957067831819483e-01 7.67560e-11 2.14635e-10 2 -1.806087682740428e-02 -1.806087791818915e-02 1.09078e-09 2.99815e-09 3 4.564644718822054e-01 4.564644707538220e-01 1.12838e-09 2.71564e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.181463857617114e-01 -1.181463858619891e-01 1.00278e-10 2.48631e-09 2 -1.511089734567031e+00 -1.511089734591322e+00 2.42910e-11 1.52780e-09 3 -1.526741166335478e+00 -1.526741165965534e+00 3.69944e-10 9.02308e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.657328595755545e+00 3.657328593858804e+00 1.89674e-09 2.91931e-09 2 4.030976655925731e+00 4.030976655584782e+00 3.40949e-10 1.61133e-09 3 -5.007488316707629e+00 -5.007488317412664e+00 7.05035e-10 3.48499e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.950485882133826e+00 1.950485882272222e+00 1.38396e-10 4.03458e-09 2 -1.112875883892277e+00 -1.112875883916244e+00 2.39679e-11 2.51614e-09 3 1.501632216900158e+00 1.501632217239970e+00 3.39812e-10 1.05430e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.516055043233072e+00 -1.516055043204480e+00 2.85922e-11 2.89720e-09 2 -7.720009908531513e-01 -7.720009912597464e-01 4.06595e-10 9.40617e-10 3 6.797090901070533e-01 6.797090903490675e-01 2.42014e-10 3.72919e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.105285353741502e+00 -1.105285353648675e+00 9.28275e-11 2.30105e-11 2 -3.290592235560609e+00 -3.290592235476867e+00 8.37419e-11 1.44816e-09 3 -4.951106236434368e+00 -4.951106236454826e+00 2.04574e-11 1.10164e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.507656069848651e+00 -1.507656070003428e+00 1.54777e-10 1.21712e-09 2 1.674966078565773e+00 1.674966078934899e+00 3.69126e-10 3.27259e-09 3 -2.987000857559217e+00 -2.987000857387395e+00 1.71822e-10 4.91797e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.005938431610573e+00 -3.005938434109722e+00 2.49915e-09 6.76548e-09 2 -4.904129424714660e+00 -4.904129424731344e+00 1.66844e-11 2.00202e-09 3 -1.605792688374734e+00 -1.605792688413849e+00 3.91156e-11 1.52784e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.332608562362511e+00 1.332608562351452e+00 1.10592e-11 2.84352e-09 2 1.701834693903959e+00 1.701834693867092e+00 3.68670e-11 8.83897e-10 3 -1.527318745933612e-01 -1.527318752159288e-01 6.22568e-10 5.32866e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.427686330503033e-02 -7.427686350781633e-02 2.02786e-10 2.43945e-09 2 3.976989101152925e-01 3.976989102073309e-01 9.20384e-11 4.79177e-10 3 1.163241671250298e+00 1.163241671464992e+00 2.14694e-10 9.03060e-08 * ----------------------------------------------------------------------------------------------------- 16 Co 1 9.185191664911340e-01 9.185191661359269e-01 3.55207e-10 1.00655e-09 2 1.845854747882502e+00 1.845854748040701e+00 1.58199e-10 1.49839e-09 3 3.339174639453204e+00 3.339174639104606e+00 3.48598e-10 1.92696e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.536876662647163e+00 -1.536876662378849e+00 2.68314e-10 5.79966e-10 2 -1.485767983782532e+00 -1.485767983699705e+00 8.28266e-11 4.06790e-10 3 5.227248410550407e-01 5.227248408967614e-01 1.58279e-10 1.33342e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.025680375888361e+00 -1.025680375802853e+00 8.55085e-11 1.76329e-09 2 3.501598036686683e+00 3.501598036631652e+00 5.50306e-11 1.42084e-09 3 2.126184450485460e+00 2.126184450498220e+00 1.27605e-11 2.40057e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -9.094615987612928e-01 -9.094615981482955e-01 6.12997e-10 1.79641e-09 2 -2.438499323324345e+00 -2.438499322812893e+00 5.11452e-10 4.19858e-09 3 1.454467042570409e+00 1.454467042869447e+00 2.99038e-10 1.53880e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.340843110027970e+00 -1.340843110060419e+00 3.24487e-11 1.43243e-09 2 -5.886426542484234e-01 -5.886426540514063e-01 1.97017e-10 1.59407e-09 3 -8.022792958019621e-01 -8.022792958725772e-01 7.06151e-11 9.61719e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.552242447949550e+00 1.552242448076212e+00 1.26662e-10 9.17696e-10 2 -1.388119859343197e+00 -1.388119859193931e+00 1.49266e-10 4.74895e-09 3 1.624562899549773e+00 1.624562899623868e+00 7.40952e-11 1.58629e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.791386424555591e+00 1.791386424954482e+00 3.98891e-10 2.70649e-09 2 2.318523720509645e+00 2.318523720365002e+00 1.44643e-10 1.78777e-09 3 1.832424240487722e+00 1.832424240460260e+00 2.74614e-11 6.29848e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -9.937743969475916e-01 -9.937743970360939e-01 8.85023e-11 1.12673e-09 2 -9.315264934667808e-02 -9.315264937085531e-02 2.41772e-11 1.54467e-09 3 1.706899570181824e-02 1.706899639376284e-02 6.91945e-10 3.12750e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 2.057676207828907e+00 2.057676207830271e+00 1.36424e-12 3.24509e-09 2 8.639419583468595e-01 8.639419586984475e-01 3.51588e-10 1.95712e-09 3 1.037595244650694e+00 1.037595244685765e+00 3.50708e-11 2.29570e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 3.737512155861221e-01 3.737512157090079e-01 1.22886e-10 5.13774e-09 2 -1.326562432854435e+00 -1.326562432917521e+00 6.30858e-11 6.60282e-10 3 2.536737905359344e+00 2.536737905137332e+00 2.22011e-10 2.66623e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 2.157098478239550e+00 2.157098477973441e+00 2.66109e-10 1.43863e-09 2 2.471947752947424e+00 2.471947752872302e+00 7.51221e-11 1.14060e-09 3 5.062984889577689e+00 5.062984889469555e+00 1.08134e-10 3.52916e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.112541785289173e+00 1.112541785245215e+00 4.39584e-11 5.29697e-10 2 2.518899710688488e+00 2.518899710678780e+00 9.70735e-12 1.86877e-09 3 -7.689451619975102e-01 -7.689451619664666e-01 3.10436e-11 2.89774e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 1.247422198491080e+00 1.247422198362018e+00 1.29063e-10 1.47891e-09 2 -8.137911542241918e-01 -8.137911543065651e-01 8.23733e-11 2.91274e-10 3 -1.023248064101335e+00 -1.023248063555444e+00 5.45891e-10 7.50895e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.446316313298918e+00 1.446316313310723e+00 1.18052e-11 2.50534e-09 2 2.880032247585328e+00 2.880032248152251e+00 5.66923e-10 1.89880e-09 3 2.144702022078235e+00 2.144702020048728e+00 2.02951e-09 4.70511e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.376887267971732e+00 -1.376887268400231e+00 4.28499e-10 1.74918e-09 2 -1.354112914040505e+00 -1.354112913399748e+00 6.40757e-10 1.94134e-09 3 -6.891024861587141e-01 -6.891024863633127e-01 2.04599e-10 7.00808e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -8.422030687160157e-01 -8.422030686458072e-01 7.02085e-11 1.75011e-09 2 -3.189469733096717e-01 -3.189469732692998e-01 4.03719e-11 2.48371e-09 3 -1.096899665324784e+00 -1.096899665260763e+00 6.40210e-11 1.54196e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -5.683520678208429e-01 -5.683520678131144e-01 7.72848e-12 1.23886e-09 2 -1.254789029038310e+00 -1.254789029079687e+00 4.13771e-11 1.13393e-08 * 3 -1.649377835953759e+00 -1.649377836169942e+00 2.16183e-10 8.79763e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 6.03949e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.03949e-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 6.03949e-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.