!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 Supported species : Cu 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 = Cu | a0 = 3.614999771118164 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.223821049794571e-01 3.223821049971728e-01 1.77157e-11 1.38633e-10 2 -6.275877927381591e-03 -6.275877983821072e-03 5.64395e-11 3.93549e-10 3 -4.278859859152761e-01 -4.278859856863105e-01 2.28966e-10 3.89831e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.087789905224096e-01 -5.087789905024216e-01 1.99880e-11 2.22361e-10 2 6.596931796372260e-01 6.596931795305464e-01 1.06680e-10 6.86346e-10 3 9.449155044990202e-01 9.449155046212652e-01 1.22245e-10 1.42044e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817530634982447e+00 1.817530634997730e+00 1.52827e-11 1.39790e-10 2 1.386754727807618e-01 1.386754728513991e-01 7.06373e-11 8.77892e-10 3 -1.143027314546083e+00 -1.143027314555028e+00 8.94529e-12 1.40282e-08 * ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973931244097594e-01 4.973931243834617e-01 2.62977e-11 5.49908e-11 2 5.948554770537616e-01 5.948554769560509e-01 9.77107e-11 2.80407e-10 3 6.224445838273184e-01 6.224445838382324e-01 1.09140e-11 3.18460e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034049068874802e-01 -1.034049070304006e-01 1.42920e-10 6.45173e-10 2 2.554786234946269e-01 2.554786232758023e-01 2.18825e-10 2.14757e-10 3 3.559637761378059e-01 3.559637762521521e-01 1.14346e-10 2.98980e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556454451672135e-01 -9.556454451907818e-01 2.35683e-11 1.10844e-08 * 2 4.403374885473501e-01 4.403374884074551e-01 1.39895e-10 2.10759e-10 3 9.026864513451472e-01 9.026864513049477e-01 4.01995e-11 3.68803e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725517337241470e+00 1.725517337348189e+00 1.06719e-10 7.02486e-10 2 -2.822704476673950e+00 -2.822704476569903e+00 1.04047e-10 3.85581e-10 3 -3.570768033100816e+00 -3.570768033124926e+00 2.41092e-11 3.00454e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542162471438651e+00 -2.542162471703220e+00 2.64569e-10 2.32126e-10 2 -5.956010406141268e-01 -5.956010406448579e-01 3.07311e-11 3.78312e-10 3 -6.514549622164919e-01 -6.514549623468537e-01 1.30362e-10 3.43465e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.880206279811106e-02 8.880206243638973e-02 3.61721e-10 3.41184e-10 2 -2.611556540009832e+00 -2.611556539830992e+00 1.78840e-10 4.85971e-10 3 -2.334287520526930e+00 -2.334287520556568e+00 2.96381e-11 1.16930e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256333111767351e+00 -1.256333111730227e+00 3.71236e-11 2.13079e-10 2 1.352158078718239e+00 1.352158078696423e+00 2.18161e-11 6.84851e-10 3 -1.830728497813221e+00 -1.830728497807910e+00 5.31086e-12 6.42288e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648088734239303e-01 -3.648088737427176e-01 3.18787e-10 2.64966e-10 2 -2.150950272554897e+00 -2.150950272549830e+00 5.06661e-12 7.43798e-10 3 1.415273975188339e+00 1.415273975214661e+00 2.63227e-11 2.20494e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048641180269052e-01 2.048641180020963e-01 2.48089e-11 8.42820e-10 2 2.758543292674927e+00 2.758543292545284e+00 1.29643e-10 9.49627e-10 3 1.879542653908568e+00 1.879542654022569e+00 1.14001e-10 1.66495e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314621210590795e+00 -1.314621210597909e+00 7.11387e-12 1.82905e-09 2 -2.566348717116640e+00 -2.566348717095425e+00 2.12155e-11 5.72730e-10 3 -3.721288102123101e+00 -3.721288102113782e+00 9.31877e-12 3.85664e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.572992778325972e-01 2.572992780382727e-01 2.05676e-10 9.36227e-10 2 8.791049731852806e-01 8.791049734569335e-01 2.71653e-10 2.48282e-10 3 -2.173863987630995e-01 -2.173863988515608e-01 8.84613e-11 4.31496e-09 * ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430531716846177e+00 3.430531716661249e+00 1.84928e-10 1.17903e-09 2 -5.118581326202902e-01 -5.118581326670175e-01 4.67273e-11 3.04632e-09 * 3 2.246993082785003e+00 2.246993082835538e+00 5.05356e-11 2.56617e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238701040340635e+00 1.238701040105303e+00 2.35332e-10 1.54242e-09 2 2.474619717681065e+00 2.474619717486149e+00 1.94917e-10 2.86193e-11 3 1.818738345606320e+00 1.818738345443338e+00 1.62982e-10 5.74591e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792274151794919e+00 -1.792274151750372e+00 4.45470e-11 3.72018e-10 2 -8.783977697988629e-01 -8.783977697190914e-01 7.97714e-11 6.16841e-10 3 7.573159175011293e-01 7.573159174488776e-01 5.22516e-11 2.53249e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081653023409859e+00 2.081653023518390e+00 1.08531e-10 9.38596e-09 * 2 1.800236756190365e+00 1.800236756279396e+00 8.90314e-11 8.02668e-10 3 3.795226405331539e-01 3.795226404562517e-01 7.69022e-11 2.86786e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326316826880478e-01 5.326316826592715e-01 2.87763e-11 1.20703e-09 2 6.380195732974324e-01 6.380195733864105e-01 8.89780e-11 5.67284e-09 * 3 -6.263043303463588e-01 -6.263043303979698e-01 5.16110e-11 3.10190e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059258686412490e-01 6.059258686320258e-01 9.22318e-12 9.07763e-11 2 6.105662962367193e-01 6.105662960882567e-01 1.48463e-10 3.37594e-10 3 -4.557976231785680e-01 -4.557976231145437e-01 6.40243e-11 7.79244e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.235941922607267e+00 -2.235941922589971e+00 1.72959e-11 1.34742e-10 2 2.653779983895010e-01 2.653779983789840e-01 1.05170e-11 1.77478e-10 3 2.093413982213112e+00 2.093413982204561e+00 8.55138e-12 9.75211e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.548717964303921e-01 6.548717964703799e-01 3.99878e-11 1.95420e-09 2 2.551489732657975e+00 2.551489732445213e+00 2.12762e-10 1.50286e-09 3 2.438465324348092e+00 2.438465324407756e+00 5.96643e-11 3.53753e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535723874539620e-01 -7.535723875237407e-01 6.97786e-11 1.71027e-10 2 6.657606593542688e-01 6.657606592689406e-01 8.53282e-11 8.48704e-09 * 3 -5.750175607156812e-01 -5.750175604614883e-01 2.54193e-10 2.91835e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.245718246171594e-03 6.245718143229285e-03 1.02942e-10 8.34908e-10 2 -3.177673488067356e-02 -3.177673494554707e-02 6.48735e-11 1.54434e-09 3 -1.127454557085126e+00 -1.127454557111654e+00 2.65272e-11 1.63128e-08 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387151996213425e-01 -7.387151996734868e-01 5.21443e-11 9.16188e-10 2 -1.064155021438372e+00 -1.064155021181970e+00 2.56402e-10 1.00233e-10 3 6.796225254862256e-01 6.796225253337407e-01 1.52485e-10 8.63019e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153171509673588e+00 -1.153171509523887e+00 1.49700e-10 4.82643e-10 2 1.976452150112828e+00 1.976452150081730e+00 3.10978e-11 2.91630e-10 3 -2.530926374715365e+00 -2.530926374652622e+00 6.27436e-11 1.79144e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537070554928061e+00 1.537070555058013e+00 1.29952e-10 4.62403e-10 2 -4.783781476625871e+00 -4.783781476533344e+00 9.25278e-11 3.01362e-10 3 1.351698501602364e+00 1.351698501609000e+00 6.63625e-12 1.03455e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643591444828045e+00 -1.643591444660136e+00 1.67909e-10 2.04671e-10 2 1.596686387334672e+00 1.596686387478383e+00 1.43711e-10 1.71751e-10 3 -1.845064244179202e-01 -1.845064243190816e-01 9.88386e-11 2.96302e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687323016346286e-01 -4.687323015334496e-01 1.01179e-10 7.02050e-10 2 -1.152142312186405e+00 -1.152142312169824e+00 1.65805e-11 1.06352e-09 3 9.269902091083938e-01 9.269902091864162e-01 7.80224e-11 1.14457e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482854467317826e-01 -6.482854467928557e-01 6.10731e-11 4.94481e-10 2 4.544693614336571e-02 4.544693620300179e-02 5.96361e-11 2.97654e-10 3 -7.089812360984518e-01 -7.089812360609118e-01 3.75400e-11 8.32816e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056481470915378e-01 3.056481470752498e-01 1.62879e-11 3.78632e-10 2 -1.409530046179033e+00 -1.409530046036503e+00 1.42530e-10 9.29684e-10 3 1.798783005238900e-01 1.798783004808213e-01 4.30687e-11 5.11808e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.172971165250488e+00 1.172971165215790e+00 3.46978e-11 4.74593e-10 2 8.815756251359670e-01 8.815756251998152e-01 6.38483e-11 6.80831e-09 * 3 1.112349146948609e+00 1.112349147170121e+00 2.21512e-10 1.68239e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.64821e-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 = Ni | a0 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -3.434717915514761e-01 -3.434717916309065e-01 7.94305e-11 3.41165e-10 2 -2.116209453263415e-01 -2.116209452989553e-01 2.73862e-11 2.58185e-10 3 -2.914919156446133e-02 -2.914919161215706e-02 4.76957e-11 5.38833e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.244737562515975e+00 -1.244737562682378e+00 1.66402e-10 4.20529e-10 2 1.221271826305661e+00 1.221271826378720e+00 7.30591e-11 6.45377e-10 3 8.578214666664480e-01 8.578214667501132e-01 8.36652e-11 3.04147e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 4.808463205337188e-01 4.808463205220390e-01 1.16799e-11 3.29452e-10 2 1.110721886225662e+00 1.110721886350805e+00 1.25143e-10 1.08668e-09 3 6.622848793329432e-01 6.622848792513155e-01 8.16277e-11 2.85344e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.110692051151428e+00 1.110692051428989e+00 2.77560e-10 2.72669e-10 2 -1.027400405405641e-01 -1.027400402554203e-01 2.85144e-10 9.91787e-10 3 3.833794470845743e-01 3.833794471987192e-01 1.14145e-10 1.39436e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.453414222024030e-01 -4.453414221194330e-01 8.29700e-11 2.18547e-09 2 -8.588229793310774e-01 -8.588229791777061e-01 1.53371e-10 4.60856e-10 3 7.873282105261830e-01 7.873282104783742e-01 4.78088e-11 1.24129e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -5.589520075273666e-03 -5.589519906989199e-03 1.68284e-10 2.90525e-10 2 1.025962736653434e+00 1.025962736343902e+00 3.09532e-10 1.70927e-09 3 3.401061341449313e-02 3.401061337153559e-02 4.29575e-11 1.06973e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -7.435263156548395e-01 -7.435263157197894e-01 6.49499e-11 8.50535e-10 2 5.026881621361216e-01 5.026881619545240e-01 1.81598e-10 3.90422e-10 3 8.523560607589149e-01 8.523560602777485e-01 4.81166e-10 1.61507e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.071862665296453e+00 -1.071862665384030e+00 8.75771e-11 3.86954e-10 2 7.806214157534744e-01 7.806214156491718e-01 1.04303e-10 3.54067e-10 3 -2.937202582853673e+00 -2.937202582891022e+00 3.73492e-11 1.37250e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.910463360854466e-01 6.910463360330383e-01 5.24083e-11 3.30482e-10 2 -7.430106734705579e-01 -7.430106737085769e-01 2.38019e-10 3.32895e-10 3 8.347815412960752e-01 8.347815413218228e-01 2.57476e-11 6.58791e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.743302713109999e+00 1.743302712913669e+00 1.96330e-10 2.59005e-10 2 -8.396954225837364e-01 -8.396954226489466e-01 6.52102e-11 1.01875e-10 3 -1.165606800834226e-02 -1.165606798630809e-02 2.20342e-11 8.72974e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.078474035037143e+00 1.078474034926150e+00 1.10993e-10 3.29132e-09 * 2 4.131063403828811e-02 4.131063419714373e-02 1.58856e-10 1.13825e-09 3 -2.090313729804610e-02 -2.090313747519004e-02 1.77144e-10 5.59226e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.057961725258081e-01 -4.057961725334406e-01 7.63256e-12 4.81215e-10 2 -4.654477654116445e-01 -4.654477650195363e-01 3.92108e-10 1.20635e-09 3 1.658696400152294e+00 1.658696400056805e+00 9.54887e-11 7.67450e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -7.112897494614632e-01 -7.112897495613744e-01 9.99112e-11 1.04483e-09 2 2.956249509360975e-01 2.956249508176859e-01 1.18412e-10 4.00095e-10 3 -1.114242092890306e+00 -1.114242092897352e+00 7.04525e-12 1.41766e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.489820605619178e-02 2.489820590549417e-02 1.50698e-10 1.54644e-09 2 -8.865168295545737e-01 -8.865168290353020e-01 5.19272e-10 3.41036e-10 3 -6.844308426073098e-02 -6.844308426157036e-02 8.39384e-13 3.11393e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.431529124419285e+00 2.431529124443441e+00 2.41562e-11 2.99043e-10 2 5.338586327231727e-01 5.338586328116236e-01 8.84509e-11 2.38803e-09 3 7.465670510161193e-01 7.465670513758120e-01 3.59693e-10 1.02990e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.313642663951113e+00 -2.313642664026486e+00 7.53722e-11 1.93000e-09 2 6.325949725457065e-01 6.325949725812328e-01 3.55262e-11 9.16667e-10 3 1.145836318744657e+00 1.145836318716110e+00 2.85465e-11 8.98969e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.110822496390221e+00 1.110822496450758e+00 6.05374e-11 6.71674e-10 2 9.875494029506519e-01 9.875494030636974e-01 1.13046e-10 8.09027e-10 3 -3.906288042546514e-01 -3.906288041525348e-01 1.02117e-10 5.94604e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.830516617099357e-01 -3.830516616149136e-01 9.50222e-11 7.46157e-10 2 -1.055066663825203e+00 -1.055066664284154e+00 4.58951e-10 3.18419e-09 3 -1.186525948661988e+00 -1.186525948656814e+00 5.17431e-12 8.55380e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -9.349185084257005e-01 -9.349185082658765e-01 1.59824e-10 1.09333e-09 2 6.850874753545798e-02 6.850874749840090e-02 3.70571e-11 1.49803e-09 3 -1.088765168188638e+00 -1.088765168321446e+00 1.32807e-10 5.08425e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.923318922070167e-01 6.923318922271605e-01 2.01438e-11 9.74292e-11 2 2.004082739305823e-01 2.004082736621332e-01 2.68449e-10 1.96252e-10 3 -4.379066100393214e-01 -4.379066099700817e-01 6.92397e-11 2.90177e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.141939689659700e+00 -1.141939689629876e+00 2.98248e-11 1.04278e-09 2 -3.475493620287063e+00 -3.475493620345152e+00 5.80895e-11 9.03233e-10 3 1.110968749218046e+00 1.110968749177865e+00 4.01803e-11 3.81040e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.431800628492708e+00 3.431800628506053e+00 1.33449e-11 6.15646e-10 2 -1.253150466010986e+00 -1.253150465677631e+00 3.33355e-10 1.69391e-09 3 -9.870962335728365e-01 -9.870962334436408e-01 1.29196e-10 1.31517e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.100114521999388e+00 -1.100114521978554e+00 2.08336e-11 5.60134e-10 2 9.055058411314865e-01 9.055058411024536e-01 2.90329e-11 3.30475e-10 3 -1.151978903992863e+00 -1.151978904075841e+00 8.29778e-11 6.76077e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.336880900829725e-01 4.336880899483181e-01 1.34654e-10 4.18942e-10 2 1.372561564883892e+00 1.372561564738711e+00 1.45181e-10 7.43984e-10 3 1.933659069713494e+00 1.933659069688743e+00 2.47511e-11 2.84117e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 8.844525016864133e-01 8.844525017517245e-01 6.53112e-11 5.75316e-10 2 8.025173854258644e-01 8.025173851220784e-01 3.03786e-10 1.04424e-09 3 7.333044044477764e-01 7.333044045224638e-01 7.46874e-11 2.92193e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.433928897126057e+00 -1.433928896997450e+00 1.28607e-10 5.07101e-10 2 -9.197677198534537e-01 -9.197677198878640e-01 3.44103e-11 5.61598e-10 3 -2.438886995571869e+00 -2.438886995597920e+00 2.60512e-11 4.19888e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.104622200900363e+00 -2.104622200626244e+00 2.74119e-10 3.62286e-10 2 -1.080182015424256e+00 -1.080182015342109e+00 8.21467e-11 1.14228e-09 3 -3.589457814186516e-01 -3.589457813860279e-01 3.26237e-11 1.59804e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.032571797801576e+00 1.032571797957021e+00 1.55444e-10 1.61680e-09 2 -1.285374328953777e+00 -1.285374328997815e+00 4.40383e-11 7.51468e-10 3 -9.059110166522814e-01 -9.059110166423453e-01 9.93605e-12 2.49545e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.288646029882155e+00 -2.288646030197544e+00 3.15389e-10 4.08664e-10 2 2.195659290359605e+00 2.195659290336257e+00 2.33475e-11 7.60754e-10 3 2.668326424714556e-01 2.668326423242272e-01 1.47228e-10 1.41201e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.073002015831226e+00 -1.073002015828125e+00 3.10152e-12 3.09616e-10 2 -7.737332860822382e-01 -7.737332862582040e-01 1.75966e-10 1.10799e-08 * 3 -3.342638195628235e-01 -3.342638196068581e-01 4.40347e-11 5.06044e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -5.095974716263633e-01 -5.095974716300861e-01 3.72280e-12 4.58591e-10 2 4.874760492176809e-01 4.874760493809842e-01 1.63303e-10 5.94753e-10 3 8.474119811066378e-01 8.474119811611456e-01 5.45077e-11 5.09857e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.108622667341573e+00 3.108622667524727e+00 1.83155e-10 1.26344e-09 2 7.857809839026340e-01 7.857809841289518e-01 2.26318e-10 7.30235e-10 3 6.072666028413714e-01 6.072666026696114e-01 1.71760e-10 6.18830e-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 = 1: |F_model - F_numer| error = ----------------------- = 3.01071e-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. MIXED STRUCTURE -- Species = Cu Ni | a0 = 3.5889389469348316 | (Configuration in file "config-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.268245859295591e+00 1.268245859332527e+00 3.69358e-11 9.00435e-11 2 8.087732063137105e-01 8.087732063354850e-01 2.17745e-11 3.80099e-10 3 9.958661432138375e-01 9.958661431311185e-01 8.27189e-11 2.21281e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.008617382577751e+00 -2.008617382655304e+00 7.75531e-11 5.32112e-10 2 -1.010892782286838e+00 -1.010892782349677e+00 6.28386e-11 5.31568e-10 3 -9.955228178950211e-01 -9.955228178753156e-01 1.97055e-11 1.31007e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.832904682401277e+00 -2.832904682405249e+00 3.97193e-12 9.81939e-11 2 2.546685087061124e-01 2.546685085888515e-01 1.17261e-10 2.31252e-10 3 -2.503097263179354e+00 -2.503097263115173e+00 6.41815e-11 3.49047e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.042225747711188e+00 1.042225747713450e+00 2.26241e-12 1.03466e-09 2 -3.779506046103087e-01 -3.779506044969979e-01 1.13311e-10 2.22623e-10 3 -7.996116885341252e-02 -7.996116888092714e-02 2.75146e-11 1.32927e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.295773253392560e-01 -4.295773253961175e-01 5.68616e-11 5.25614e-09 * 2 1.023592987498060e+00 1.023592987501114e+00 3.05334e-12 8.45335e-11 3 9.219305717310700e-01 9.219305717367990e-01 5.72908e-12 2.81351e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.346199586948512e-01 -8.346199587740408e-01 7.91897e-11 9.97537e-10 2 1.034730640651986e+00 1.034730640742758e+00 9.07725e-11 1.13940e-09 3 1.340521824178507e-01 1.340521823344359e-01 8.34148e-11 2.13464e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.663997449557001e-01 -1.663997450422419e-01 8.65417e-11 2.06906e-10 2 -2.113008570538074e-01 -2.113008570720966e-01 1.82892e-11 6.59238e-10 3 7.497101662250127e-01 7.497101662194278e-01 5.58498e-12 1.73057e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.413504155875735e+00 1.413504155980473e+00 1.04738e-10 5.22847e-10 2 1.182910736347931e+00 1.182910736383135e+00 3.52041e-11 1.80642e-10 3 4.871363273340479e-01 4.871363273073853e-01 2.66626e-11 1.82357e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 7.026354112450722e-01 7.026354112141657e-01 3.09065e-11 4.65241e-10 2 -6.970505668350455e-01 -6.970505668995838e-01 6.45383e-11 3.46533e-10 3 7.563867371527269e-01 7.563867371616670e-01 8.94018e-12 1.59123e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.439914639374860e-02 -4.439914640058767e-02 6.83907e-12 6.27695e-10 2 3.144417443479131e+00 3.144417443496360e+00 1.72293e-11 1.81628e-09 3 -2.734696115759125e+00 -2.734696115751031e+00 8.09397e-12 6.87296e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.979281484479739e-01 -2.979281482138296e-01 2.34144e-10 5.79645e-10 2 -2.055168906392080e+00 -2.055168906328689e+00 6.33915e-11 5.75058e-10 3 4.121990753023057e+00 4.121990753144174e+00 1.21117e-10 1.42165e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -4.473439989940271e-02 -4.473439998822634e-02 8.88236e-11 4.78818e-10 2 -5.042871893329185e-01 -5.042871894258523e-01 9.29338e-11 5.77276e-10 3 2.629905673047492e-01 2.629905674128390e-01 1.08090e-10 7.58822e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 5.229052286068382e-01 5.229052286289884e-01 2.21502e-11 8.71547e-10 2 -1.627312848585763e+00 -1.627312848558820e+00 2.69433e-11 1.77003e-11 3 4.441699526329975e-01 4.441699526944682e-01 6.14707e-11 8.94720e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 3.249465795805163e-01 3.249465796101068e-01 2.95905e-11 6.06548e-10 2 4.272553915775532e-01 4.272553917178902e-01 1.40337e-10 2.17332e-10 3 6.886021332509815e-01 6.886021332022030e-01 4.87785e-11 6.05498e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 7.489844300658524e-01 7.489844299785088e-01 8.73436e-11 5.81970e-09 * 2 -2.474693056130184e+00 -2.474693056180789e+00 5.06044e-11 6.46662e-10 3 -1.184454142635685e+00 -1.184454142719134e+00 8.34481e-11 3.88334e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.691112191729795e+00 -2.691112191669145e+00 6.06493e-11 2.41817e-10 2 7.794497775535872e-01 7.794497776088678e-01 5.52806e-11 2.90382e-10 3 -1.247904671184371e+00 -1.247904671311505e+00 1.27134e-10 1.91455e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 8.919312654590904e-01 8.919312654688444e-01 9.75398e-12 1.47316e-09 2 9.690090566628634e-01 9.690090565338059e-01 1.29058e-10 6.20376e-10 3 -1.724928083606265e-01 -1.724928082658540e-01 9.47725e-11 1.01928e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.432222654412137e-01 -8.432222657085390e-01 2.67325e-10 7.53226e-10 2 -1.638481896215144e+00 -1.638481896193692e+00 2.14522e-11 6.44270e-10 3 -3.377832922293700e-02 -3.377832906053290e-02 1.62404e-10 1.04665e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.301027502579527e-01 3.301027503446506e-01 8.66979e-11 5.79083e-10 2 1.168078613425370e+00 1.168078613295417e+00 1.29953e-10 2.03469e-10 3 -1.140621951970934e+00 -1.140621951905890e+00 6.50444e-11 4.92518e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.434015705466918e-01 -2.434015704627581e-01 8.39337e-11 2.06859e-09 2 -7.471405162253280e-01 -7.471405159518852e-01 2.73443e-10 2.78494e-10 3 -5.016404918043994e-01 -5.016404918451257e-01 4.07263e-11 4.51349e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.070924773111900e+00 2.070924773135059e+00 2.31584e-11 4.19211e-09 * 2 3.577455886178498e-01 3.577455885148720e-01 1.02978e-10 6.82707e-10 3 2.932009514346762e+00 2.932009514139998e+00 2.06763e-10 3.90429e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 8.372508970972510e-01 8.372508969557031e-01 1.41548e-10 4.84950e-10 2 -2.654671407931838e+00 -2.654671407513907e+00 4.17931e-10 5.30668e-10 3 -1.785694417076863e+00 -1.785694417046573e+00 3.02898e-11 7.78166e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -2.932631648771832e-01 -2.932631650895323e-01 2.12349e-10 1.32739e-09 2 9.350963101049059e-02 9.350963100544642e-02 5.04417e-12 5.05719e-10 3 -4.157683424998415e-01 -4.157683423817279e-01 1.18114e-10 5.51428e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -6.506175890619796e-01 -6.506175890844170e-01 2.24374e-11 2.35744e-10 2 -4.881875231108127e-01 -4.881875232023761e-01 9.15634e-11 5.02898e-10 3 -1.683491858585113e-01 -1.683491857781006e-01 8.04107e-11 8.10749e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 7.358553207407557e-01 7.358553209839871e-01 2.43231e-10 1.02424e-09 2 1.144441467517105e+00 1.144441467303037e+00 2.14068e-10 8.88992e-10 3 5.758757203044270e-01 5.758757203445334e-01 4.01064e-11 4.71063e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.722791670624106e-01 1.722791670277796e-01 3.46310e-11 9.13908e-11 2 -1.376465356787023e+00 -1.376465356747666e+00 3.93563e-11 5.59093e-10 3 2.256046299391520e-01 2.256046300855975e-01 1.46445e-10 1.64239e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.327934335423879e+00 -1.327934335427918e+00 4.03921e-12 1.19070e-09 2 1.399050669188663e+00 1.399050669237091e+00 4.84282e-11 2.54854e-08 * 3 6.815469573969339e-01 6.815469569848167e-01 4.12117e-10 8.99566e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.169224656153232e+00 1.169224656112427e+00 4.08054e-11 4.83977e-10 2 -1.203401359251529e+00 -1.203401359325896e+00 7.43672e-11 4.03222e-11 3 -8.961074478935821e-01 -8.961074479470997e-01 5.35176e-11 9.57488e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.107715448856655e-01 1.107715448504547e-01 3.52108e-11 6.53207e-10 2 2.585761708163679e+00 2.585761708215475e+00 5.17959e-11 5.35795e-10 3 -1.698368053692593e+00 -1.698368053855169e+00 1.62576e-10 5.41916e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 5.257675162103634e-01 5.257675164452997e-01 2.34936e-10 4.84496e-09 * 2 2.319217969822393e-01 2.319217968251744e-01 1.57065e-10 2.20703e-10 3 2.050301838068726e+00 2.050301838258741e+00 1.90016e-10 1.24137e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.956573330043878e-01 -3.956573327451055e-01 2.59282e-10 2.80328e-10 2 1.360909100782312e+00 1.360909100703795e+00 7.85174e-11 3.67702e-10 3 7.740890537399736e-01 7.740890536006234e-01 1.39350e-10 1.80604e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.368339354356755e-01 2.368339358147807e-01 3.79105e-10 7.76739e-10 2 -8.992214537300257e-01 -8.992214537994079e-01 6.93822e-11 1.34600e-09 3 -1.243806040195044e+00 -1.243806040178719e+00 1.63254e-11 1.07165e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 4.80794e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.01071e-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 3.01071e-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.