!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 Supported species : Ag 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 = Ag | a0 = 4.160539627075195 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.142731961144046e-01 2.142731961351474e-01 2.07429e-11 5.16961e-10 2 -7.187334871027011e-03 -7.187334831659685e-03 3.93673e-11 1.37667e-10 3 -2.266616905269758e-01 -2.266616907547143e-01 2.27739e-10 1.37871e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.186649726937382e-01 -4.186649726530060e-01 4.07322e-11 1.10347e-09 2 6.364709283982265e-01 6.364709284850580e-01 8.68315e-11 5.87982e-10 3 5.706646593436494e-01 5.706646593640197e-01 2.03703e-11 1.47989e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.357330276068538e-01 2.357330276577930e-01 5.09392e-11 4.38569e-10 2 6.157822277180605e-01 6.157822277322551e-01 1.41946e-11 6.08592e-11 3 6.683562317021403e-01 6.683562316933901e-01 8.75022e-12 1.11324e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 6.569885315415822e-01 6.569885315461315e-01 4.54925e-12 1.43836e-10 2 3.334265640042775e-01 3.334265640717567e-01 6.74792e-11 1.96044e-10 3 6.503075259765492e-01 6.503075261483751e-01 1.71826e-10 1.59521e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 3.742886169682362e-01 3.742886170664718e-01 9.82356e-11 2.18913e-10 2 6.087220526476328e-02 6.087220484726134e-02 4.17502e-10 5.51634e-10 3 2.185630295527234e-01 2.185630298651971e-01 3.12474e-10 5.47535e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.003321174069606e-01 -6.003321174040284e-01 2.93221e-12 1.55608e-10 2 3.631375036270519e-01 3.631375035618544e-01 6.51975e-11 3.66776e-10 3 5.864305181603829e-01 5.864305182552283e-01 9.48454e-11 4.50071e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 4.500252850761704e-01 4.500252851464537e-01 7.02833e-11 2.92403e-10 2 -1.598438894210555e+00 -1.598438894370953e+00 1.60398e-10 6.46126e-10 3 -1.991531313304763e+00 -1.991531313203183e+00 1.01581e-10 2.20022e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.310684393753568e+00 -1.310684393740261e+00 1.33071e-11 8.96382e-10 2 -7.229046673808560e-01 -7.229046673281545e-01 5.27015e-11 2.45283e-10 3 -4.525816607808044e-01 -4.525816609182007e-01 1.37396e-10 1.89579e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 5.101677790341391e-02 5.101677789808251e-02 5.33140e-12 4.05644e-10 2 -1.578059875401306e+00 -1.578059875362567e+00 3.87395e-11 1.60448e-09 3 -1.332975990868720e+00 -1.332975990783075e+00 8.56448e-11 4.98503e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.706449594263836e-01 -6.706449592138497e-01 2.12534e-10 7.82942e-10 2 7.335280264095339e-01 7.335280262922746e-01 1.17259e-10 2.34852e-09 * 3 -9.157970795153425e-01 -9.157970792927964e-01 2.22546e-10 6.44354e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -4.134616343496457e-01 -4.134616343377301e-01 1.19156e-11 2.56034e-09 * 2 -1.223103784429133e+00 -1.223103784220341e+00 2.08793e-10 7.81494e-10 3 1.248864952032375e+00 1.248864951823514e+00 2.08861e-10 7.57064e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 2.775343443225641e-01 2.775343444100961e-01 8.75320e-11 5.53321e-10 2 1.349859532792776e+00 1.349859532790438e+00 2.33835e-12 2.15632e-09 3 1.285499138971486e+00 1.285499138976190e+00 4.70335e-12 2.47504e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -7.981803588819822e-01 -7.981803588221342e-01 5.98480e-11 6.42083e-10 2 -1.582902235621166e+00 -1.582902235708947e+00 8.77813e-11 1.98388e-10 3 -1.936910866800242e+00 -1.936910866757730e+00 4.25115e-11 1.91523e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 9.353327117683216e-02 9.353327122348300e-02 4.66508e-11 1.08369e-10 2 5.486490121866752e-01 5.486490119671278e-01 2.19547e-10 1.73954e-10 3 -9.129564906821937e-02 -9.129564911096785e-02 4.27485e-11 1.37831e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.806179867858946e+00 1.806179867848244e+00 1.07017e-11 1.49811e-10 2 -6.348490971686961e-01 -6.348490971803823e-01 1.16862e-11 4.09904e-10 3 1.111598089586840e+00 1.111598089574782e+00 1.20584e-11 3.19040e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 7.721790572073354e-01 7.721790571565633e-01 5.07721e-11 1.26616e-09 2 1.292809079340469e+00 1.292809079427196e+00 8.67268e-11 7.07789e-10 3 9.467581466838606e-01 9.467581466788599e-01 5.00067e-12 5.14256e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 3.611084838708953e-01 3.611084838878558e-01 1.69605e-11 2.12562e-10 2 2.615865203686343e-01 2.615865203389108e-01 2.97234e-11 2.01918e-10 3 -3.214823297714476e-01 -3.214823298686014e-01 9.71538e-11 1.59829e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 3.262465706993329e-01 3.262465707045381e-01 5.20517e-12 3.21291e-10 2 4.694613111302680e-01 4.694613111437510e-01 1.34830e-11 2.61659e-10 3 -4.733501064545864e-01 -4.733501064264900e-01 2.80964e-11 1.93369e-09 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.213327791766163e-01 2.213327791977046e-01 2.10883e-11 1.97361e-10 2 2.556709464253449e-01 2.556709464094644e-01 1.58805e-11 5.30702e-10 3 -4.027275163159219e-01 -4.027275162937664e-01 2.21554e-11 6.29145e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 3.232256368406775e-01 3.232256368439525e-01 3.27499e-12 4.60326e-10 2 4.716455290850543e-01 4.716455291674318e-01 8.23775e-11 2.50656e-11 3 -2.834642977712974e-01 -2.834642976789518e-01 9.23457e-11 3.26408e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.137755090898375e+00 -1.137755090941448e+00 4.30729e-11 1.39782e-09 2 2.450825904769698e-01 2.450825903924695e-01 8.45003e-11 2.83147e-10 3 5.969378415328358e-01 5.969378414362112e-01 9.66246e-11 4.10089e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 1.572304048875284e-01 1.572304049641506e-01 7.66221e-11 8.27707e-11 2 1.898449759304200e+00 1.898449759336652e+00 3.24527e-11 6.59957e-11 3 1.724366155852349e+00 1.724366155995572e+00 1.43223e-10 3.78959e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -3.303084061316073e-01 -3.303084061262656e-01 5.34178e-12 9.02081e-11 2 3.022060255391356e-01 3.022060255080198e-01 3.11158e-11 1.63218e-10 3 -2.961065059332595e-01 -2.961065060155232e-01 8.22638e-11 4.25801e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -2.779508092441361e-03 -2.779507947932558e-03 1.44509e-10 2.24323e-09 2 3.211779457816322e-01 3.211779457839410e-01 2.30888e-12 1.91504e-10 3 -6.384982902416425e-01 -6.384982902971743e-01 5.55318e-11 1.07558e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 5.425131630416946e-01 5.425131629807165e-01 6.09781e-11 9.30116e-10 2 -6.201577343428345e-01 -6.201577344020416e-01 5.92071e-11 1.58603e-10 3 3.457913765928425e-01 3.457913766327728e-01 3.99303e-11 2.18076e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.058153354541830e+00 -1.058153354607036e+00 6.52056e-11 3.32506e-10 2 2.221829054065452e-02 2.221829060087454e-02 6.02200e-11 1.42137e-09 3 -7.853010374349280e-01 -7.853010374000353e-01 3.48926e-11 5.26693e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 9.689523272431887e-01 9.689523271950047e-01 4.81840e-11 5.48719e-11 2 -2.228949474333128e+00 -2.228949474321944e+00 1.11831e-11 2.29810e-09 * 3 -2.942628016798875e-01 -2.942628015549484e-01 1.24939e-10 5.49093e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.729192117741784e-01 -9.729192117698018e-01 4.37661e-12 3.22209e-10 2 9.949233473006863e-01 9.949233474008393e-01 1.00153e-10 1.19008e-09 3 -3.830398144447008e-01 -3.830398144655077e-01 2.08069e-11 1.29278e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.008723911826222e-01 -4.008723911883846e-01 5.76239e-12 6.97814e-10 2 -8.028292042897268e-01 -8.028292041942815e-01 9.54453e-11 5.61243e-10 3 7.132172310537864e-01 7.132172313447169e-01 2.90931e-10 2.17325e-09 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -3.818999035038993e-01 -3.818999036628081e-01 1.58909e-10 4.77587e-10 2 1.850755101627435e-01 1.850755101120094e-01 5.07341e-11 2.81162e-10 3 -1.599607904306809e-01 -1.599607904027390e-01 2.79419e-11 1.57796e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.530289852886151e-02 3.530289882653023e-02 2.97669e-10 1.95322e-10 2 -8.637353706446115e-01 -8.637353706782614e-01 3.36500e-11 1.63481e-10 3 -8.460893656849972e-02 -8.460893652948000e-02 3.90197e-11 3.02220e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 6.289920625720985e-01 6.289920625403365e-01 3.17620e-11 1.85044e-10 2 5.010848168358840e-01 5.010848167254724e-01 1.10412e-10 1.68814e-09 3 4.032017808700986e-01 4.032017808975189e-01 2.74203e-11 1.64944e-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 = ----------------------- = 5.19908e-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 = 3.518120765686035 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -5.438307131052641e+00 -5.438307130412549e+00 6.40092e-10 1.07228e-09 2 6.811578818721663e-01 6.811578818952019e-01 2.30356e-11 7.76558e-10 3 -5.560189116889276e+00 -5.560189116005595e+00 8.83682e-10 2.01834e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.269227728963033e+00 1.269227728905262e+00 5.77713e-11 1.02553e-09 2 -3.493109516919525e-01 -3.493109517173310e-01 2.53785e-11 1.00260e-09 3 -7.950075740909900e-01 -7.950075740429952e-01 4.79948e-11 7.17227e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.678254514730556e+00 6.678254515197813e+00 4.67257e-10 1.02450e-09 2 6.836116364352254e-01 6.836116365088344e-01 7.36090e-11 5.56481e-09 * 3 6.646769417913680e+00 6.646769418668670e+00 7.54991e-10 3.49035e-09 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.541643176326098e-01 1.541643176764171e-01 4.38072e-11 6.67476e-10 2 -3.270099959957536e-01 -3.270099965473756e-01 5.51622e-10 6.69041e-10 3 2.192265724421467e+00 2.192265724796826e+00 3.75358e-10 8.65864e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.187036499792185e+00 -1.187036500119158e+00 3.26973e-10 1.26877e-10 2 9.306249233215158e-01 9.306249235633608e-01 2.41845e-10 1.41338e-10 3 1.022531647597686e+00 1.022531647549016e+00 4.86695e-11 3.42202e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.103187672672168e-01 -7.103187672496937e-01 1.75231e-11 3.88704e-10 2 7.133677244345529e-01 7.133677243681144e-01 6.64385e-11 3.69528e-10 3 6.194836270441353e-01 6.194836270122792e-01 3.18561e-11 1.24307e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -7.545491558276953e-01 -7.545491557643745e-01 6.33208e-11 3.79878e-10 2 1.235546167175990e+00 1.235546167066241e+00 1.09749e-10 5.01136e-10 3 6.111194563069712e-01 6.111194562156292e-01 9.13419e-11 3.16583e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 7.850506117304348e-01 7.850506117278304e-01 2.60436e-12 4.35425e-10 2 -2.348426207424491e+00 -2.348426207740800e+00 3.16309e-10 5.06334e-09 * 3 1.512856671905100e+00 1.512856671747707e+00 1.57393e-10 1.43696e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.999185388871030e-01 1.999185393079219e-01 4.20819e-10 1.07472e-09 2 5.434848728995613e-01 5.434848728204091e-01 7.91521e-11 4.77839e-10 3 2.881198852648280e-01 2.881198852650895e-01 2.61513e-13 2.21070e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -4.460098266162102e+00 -4.460098266001644e+00 1.60457e-10 1.74800e-09 2 8.796672018759896e+00 8.796672018556606e+00 2.03290e-10 2.05048e-09 3 -5.760975154270692e+00 -5.760975154118174e+00 1.52519e-10 2.08035e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.594157794082919e+01 -1.594157794069996e+01 1.29230e-10 4.59265e-10 2 -6.726308555784201e+00 -6.726308555689179e+00 9.50227e-11 7.28262e-10 3 2.211538315055588e+01 2.211538315032707e+01 2.28813e-10 2.76693e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.340311286279968e-01 -4.340311285063642e-01 1.21633e-10 1.01391e-09 2 5.288994035002144e-01 5.288994034604425e-01 3.97719e-11 7.01102e-10 3 -1.747650165761261e+00 -1.747650165609198e+00 1.52063e-10 2.63616e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.885247309236555e+01 1.885247309205780e+01 3.07754e-10 2.05424e-09 2 -4.975853098150077e+00 -4.975853098184204e+00 3.41265e-11 5.23809e-10 3 -1.709314084594691e+01 -1.709314084625085e+01 3.03945e-10 5.47679e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.293622857191814e-01 -1.293622856860969e-01 3.30845e-11 2.12367e-10 2 -4.171933316173692e-01 -4.171933315931897e-01 2.41795e-11 3.50987e-10 3 8.481200362201164e-01 8.481200363681803e-01 1.48064e-10 1.68600e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -3.603495542657346e-01 -3.603495542569113e-01 8.82333e-12 2.02713e-10 2 3.498130945766875e-01 3.498130944375215e-01 1.39166e-10 5.13404e-10 3 -1.169480954494346e+00 -1.169480954667729e+00 1.73382e-10 4.58141e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.576253780176437e+00 2.576253780124725e+00 5.17120e-11 1.69693e-09 2 1.782171834698900e+00 1.782171834733457e+00 3.45572e-11 7.24210e-10 3 5.137038695579188e-01 5.137038696654159e-01 1.07497e-10 7.11568e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.436446428855259e+00 1.436446428942664e+00 8.74045e-11 4.41466e-10 2 1.138924804828579e+00 1.138924804903284e+00 7.47051e-11 6.25141e-10 3 -1.362283583775697e-03 -1.362283643528061e-03 5.97524e-11 1.99346e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.139163373876281e+01 -1.139163373870310e+01 5.97105e-11 7.07562e-10 2 -1.214860170648248e+00 -1.214860170683022e+00 3.47735e-11 1.31020e-09 3 -1.236565198435312e+01 -1.236565198455984e+01 2.06724e-10 5.02700e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -9.805287817397094e-01 -9.805287817617013e-01 2.19920e-11 4.77613e-10 2 5.350376443114041e-01 5.350376443113514e-01 5.27356e-14 1.24974e-10 3 -2.351898896131977e-01 -2.351898897698686e-01 1.56671e-10 2.86016e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 9.830952225096112e-01 9.830952225242079e-01 1.45967e-11 1.66665e-10 2 -1.341878377126724e+00 -1.341878377730399e+00 6.03675e-10 1.40899e-09 3 4.334779692269088e-01 4.334779690089623e-01 2.17947e-10 2.86565e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 4.496408722226708e-01 4.496408718559315e-01 3.66739e-10 2.86759e-10 2 -1.141092170199250e+00 -1.141092170039950e+00 1.59301e-10 1.65686e-09 3 -1.561626530175883e+00 -1.561626530197247e+00 2.13640e-11 4.93748e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.791506574360639e+00 1.791506574447628e+00 8.69895e-11 2.30910e-10 2 -2.174038933035861e+00 -2.174038933111722e+00 7.58615e-11 1.59622e-09 3 -1.520314766182030e+00 -1.520314766105864e+00 7.61660e-11 3.61485e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.913292656432335e-01 -7.913292657296799e-01 8.64464e-11 4.51421e-10 2 5.787475416315531e-01 5.787475416566804e-01 2.51273e-11 2.01056e-09 3 -4.168057793351639e-01 -4.168057793113008e-01 2.38631e-11 1.16433e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.005501438484982e+01 1.005501438436917e+01 4.80654e-10 1.09590e-09 2 -1.217685403352239e-01 -1.217685399780059e-01 3.57218e-10 9.41563e-10 3 1.214383976244157e+01 1.214383976255961e+01 1.18041e-10 2.08997e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -6.927136177222391e-01 -6.927136175931222e-01 1.29117e-10 3.90641e-10 2 -4.616430094464268e+00 -4.616430094895403e+00 4.31135e-10 3.03284e-09 3 -5.020827800821900e+00 -5.020827800829969e+00 8.06910e-12 9.04294e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 5.841648539652855e-01 5.841648539485399e-01 1.67456e-11 6.58748e-10 2 1.570699193275420e+00 1.570699193197712e+00 7.77081e-11 7.88916e-10 3 7.201633047249578e-01 7.201633047355321e-01 1.05743e-11 5.91905e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.330635009090991e-01 -2.330635007967941e-01 1.12305e-10 7.91282e-10 2 3.754309605912513e-01 3.754309603327134e-01 2.58538e-10 4.58662e-10 3 2.416600818825296e+00 2.416600818447800e+00 3.77496e-10 1.26470e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.001757091510107e-02 3.001757096541682e-02 5.03158e-11 1.14988e-10 2 3.403160081982307e+00 3.403160082001219e+00 1.89120e-11 1.01448e-09 3 3.204518416030556e+00 3.204518415785163e+00 2.45393e-10 9.66253e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.871912598298104e+00 -3.871912598348199e+00 5.00950e-11 7.68890e-10 2 1.382858431596380e+00 1.382858431761728e+00 1.65348e-10 3.06491e-09 3 -4.720937232499526e+00 -4.720937232554009e+00 5.44826e-11 1.12269e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -4.794549017289640e-01 -4.794549017981541e-01 6.91902e-11 7.60572e-10 2 -2.771855522257939e-01 -2.771855523073921e-01 8.15982e-11 9.74307e-10 3 8.982138197358586e-02 8.982138204151592e-02 6.79301e-11 1.01109e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.561858854438395e+01 1.561858854452069e+01 1.36739e-10 1.88120e-10 2 -1.769242569754153e+01 -1.769242569761035e+01 6.88161e-11 5.39181e-10 3 -2.407058702614497e-01 -2.407058703131912e-01 5.17414e-11 6.79248e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.360754990219997e+01 -1.360754990210042e+01 9.95541e-11 5.28724e-09 * 2 1.849357346034914e+01 1.849357346052819e+01 1.79050e-10 5.87658e-10 3 2.831090808268865e+00 2.831090808219801e+00 4.90639e-11 9.77573e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 4.38619e-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 = Ag Ni | a0 = 3.9557210238290277 | (Configuration in file "config-AgNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.079594271490910e-01 2.079594269641746e-01 1.84916e-10 1.91486e-09 2 -1.324489314725996e-01 -1.324489315035971e-01 3.09975e-11 7.49134e-10 3 7.377046750268510e-01 7.377046749650342e-01 6.18168e-11 1.59027e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 4.281945771664528e-01 4.281945772360214e-01 6.95686e-11 8.93079e-10 2 5.208169599305041e-01 5.208169601118416e-01 1.81338e-10 5.03239e-10 3 -1.171286899239928e-01 -1.171286899774316e-01 5.34389e-11 9.21401e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.310820580209133e-01 -4.310820578992165e-01 1.21697e-10 2.17221e-09 2 1.030558279659112e+00 1.030558279581591e+00 7.75213e-11 1.48716e-09 3 9.590114694974472e-02 9.590114699138329e-02 4.16386e-11 2.00831e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -9.346031010571612e-02 -9.346031019924715e-02 9.35310e-11 4.15497e-10 2 -6.843348839762922e-01 -6.843348839070544e-01 6.92377e-11 2.19754e-10 3 1.129374559712607e-01 1.129374560735354e-01 1.02275e-10 1.98956e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.322227876409469e-02 -8.322227882455567e-02 6.04610e-11 4.10644e-10 2 8.637755401270948e-01 8.637755400847454e-01 4.23493e-11 1.40912e-10 3 6.876397361975046e-01 6.876397362113063e-01 1.38016e-11 2.86307e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -3.259465401209978e-01 -3.259465401843128e-01 6.33151e-11 3.23492e-10 2 -4.013000379955300e-01 -4.013000378956993e-01 9.98307e-11 6.35892e-10 3 1.419936886330549e-01 1.419936885203270e-01 1.12728e-10 3.89372e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -5.119150981938174e-03 -5.119150967955685e-03 1.39825e-11 2.04809e-09 2 -7.905011263335808e-01 -7.905011262926935e-01 4.08873e-11 1.55643e-10 3 -7.918029359000330e-01 -7.918029359539763e-01 5.39433e-11 1.73410e-09 ----------------------------------------------------------------------------------------------------- 8 Ag 1 1.479604908406030e+00 1.479604908756404e+00 3.50375e-10 5.34242e-10 2 -9.554977154044333e-01 -9.554977152448216e-01 1.59612e-10 1.63613e-09 3 -4.338562045005392e-01 -4.338562044799159e-01 2.06234e-11 1.14946e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 9.374022704021951e-01 9.374022704438005e-01 4.16054e-11 3.49967e-10 2 4.151975967835108e-01 4.151975968320011e-01 4.84903e-11 3.69005e-10 3 1.088522291222108e+00 1.088522291182930e+00 3.91784e-11 1.62434e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.936820596233975e-01 -1.936820598568254e-01 2.33428e-10 5.24692e-10 2 -9.181018954913861e-01 -9.181018954318528e-01 5.95333e-11 2.67994e-10 3 1.181180377948533e+00 1.181180378080690e+00 1.32157e-10 2.19546e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 8.243422984658252e-01 8.243422985768841e-01 1.11059e-10 6.81207e-10 2 2.094739081872397e+00 2.094739081926823e+00 5.44258e-11 7.60346e-10 3 -2.556688025487490e+00 -2.556688025370195e+00 1.17295e-10 5.17993e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.109836890372528e+00 1.109836890479506e+00 1.06978e-10 4.48189e-10 2 -1.122744402961004e+00 -1.122744402925490e+00 3.55147e-11 4.63364e-10 3 -4.404332282340347e-01 -4.404332282964328e-01 6.23981e-11 1.18351e-09 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -1.726613109441011e+00 -1.726613109505824e+00 6.48130e-11 1.35108e-09 2 6.562328548301865e-01 6.562328547243498e-01 1.05837e-10 9.34962e-10 3 -1.989454781545062e+00 -1.989454781246276e+00 2.98787e-10 1.23671e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -5.455543795719239e-01 -5.455543796347887e-01 6.28648e-11 3.72293e-10 2 7.150485253654672e-02 7.150485257228542e-02 3.57387e-11 1.62698e-10 3 6.918234188984251e-02 6.918234191994901e-02 3.01065e-11 1.74291e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.418314157631722e+00 2.418314157520374e+00 1.11347e-10 1.92183e-09 2 -8.106785402051200e-01 -8.106785401193998e-01 8.57202e-11 5.41537e-10 3 1.185926313428573e+00 1.185926313446918e+00 1.83451e-11 6.35313e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -4.986253356440194e-01 -4.986253355953413e-01 4.86781e-11 5.66642e-10 2 7.765526266189053e-01 7.765526268692639e-01 2.50359e-10 1.22193e-09 3 -4.525940087178212e-01 -4.525940087557233e-01 3.79021e-11 3.54553e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.164969178074587e+00 1.164969178235253e+00 1.60666e-10 1.12497e-09 2 2.762181249513569e-01 2.762181250601507e-01 1.08794e-10 2.60772e-10 3 -4.049879657329776e-01 -4.049879657299147e-01 3.06288e-12 2.37116e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -4.320473118423816e-01 -4.320473118793846e-01 3.70030e-11 1.35053e-09 2 -1.593618441647844e+00 -1.593618441729860e+00 8.20159e-11 1.97174e-09 3 2.137859885065404e+00 2.137859885111498e+00 4.60938e-11 4.73066e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.585163883538340e-02 -3.585163896335637e-02 1.27973e-10 2.34359e-10 2 9.487647922659308e-01 9.487647922008158e-01 6.51150e-11 2.27637e-09 3 -5.501938684184927e-01 -5.501938683247986e-01 9.36942e-11 2.83617e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.801601232899752e-01 5.801601233159475e-01 2.59722e-11 1.08343e-09 2 5.950361459586117e-01 5.950361460790837e-01 1.20472e-10 3.29841e-09 3 -2.725421394276603e-01 -2.725421395660496e-01 1.38389e-10 2.17040e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.323941438968974e+00 -1.323941438817912e+00 1.51061e-10 3.60522e-10 2 -1.470011711057315e+00 -1.470011711089697e+00 3.23821e-11 2.98113e-09 3 -7.368364988398501e-01 -7.368364987606439e-01 7.92062e-11 4.27676e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.237055724978032e-02 3.237055724862224e-02 1.15807e-12 4.97769e-11 2 1.931399887117857e+00 1.931399887148213e+00 3.03555e-11 2.84493e-10 3 1.761196194846138e+00 1.761196194861759e+00 1.56208e-11 2.32223e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.063318936156086e-02 -5.063318908214495e-02 2.79416e-10 1.25084e-09 2 5.239027356992603e-01 5.239027357058956e-01 6.63536e-12 6.45881e-10 3 -3.280526959832356e-02 -3.280526949747068e-02 1.00853e-10 1.87426e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -9.988441995258511e-02 -9.988441996511903e-02 1.25339e-11 6.88421e-10 2 1.005869498232825e+00 1.005869498172792e+00 6.00331e-11 1.12134e-10 3 -9.405267661155619e-01 -9.405267661015281e-01 1.40338e-11 1.46963e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -2.110871182846725e+00 -2.110871182864646e+00 1.79212e-11 3.95291e-10 2 -8.312393726984437e-01 -8.312393727496947e-01 5.12510e-11 6.66971e-10 3 5.121587995274103e-01 5.121587994713075e-01 5.61028e-11 2.33806e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 1.034728669165905e+00 1.034728669185369e+00 1.94642e-11 1.75802e-10 2 1.088616852424828e+00 1.088616852421087e+00 3.74101e-12 1.46068e-10 3 -1.100764876352316e+00 -1.100764876383787e+00 3.14710e-11 2.13030e-09 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.922290281047651e+00 1.922290281144607e+00 9.69569e-11 5.89861e-10 2 -2.393576927626239e+00 -2.393576927596635e+00 2.96048e-11 1.41714e-10 3 2.802855153674154e-01 2.802855153517871e-01 1.56282e-11 1.83215e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.440538376950352e+00 -1.440538376953555e+00 3.20233e-12 3.88656e-10 2 1.644830117754615e+00 1.644830117598850e+00 1.55766e-10 1.67932e-10 3 8.083849965914398e-01 8.083849965197702e-01 7.16696e-11 1.77630e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.236291346707558e+00 -1.236291346903639e+00 1.96082e-10 2.85876e-09 2 -1.380256298645167e+00 -1.380256298674226e+00 2.90594e-11 3.64050e-10 3 1.766516504321063e+00 1.766516504325861e+00 4.79816e-12 4.68984e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -6.919745718875892e-01 -6.919745720559844e-01 1.68395e-10 1.14254e-10 2 1.432837642218032e-01 1.432837642038313e-01 1.79718e-11 2.50211e-09 3 -3.906073349809169e-02 -3.906073356478267e-02 6.66910e-11 6.07106e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.181483901356581e+00 -1.181483901366829e+00 1.02474e-11 2.90680e-10 2 -3.038934164190143e-01 -3.038934164645302e-01 4.55159e-11 1.27180e-09 3 -8.702266833206380e-01 -8.702266833448953e-01 2.42573e-11 1.77569e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.666492625619617e-01 3.666492626175611e-01 5.55994e-11 9.55594e-11 2 -7.990960090513779e-01 -7.990960089572785e-01 9.40994e-11 1.15855e-10 3 -8.374872473734560e-01 -8.374872473441189e-01 2.93371e-11 4.40986e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 5.51843e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.19908e-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 5.19908e-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.