Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2021-02-07 12:34:50) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 Supported species : Al Co Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525887712972e-01 3.436525887494077e-01 2.18894e-11 2.21447e-09 * 2 -2.618078064062982e-02 -2.618078064718857e-02 6.55875e-12 2.54339e-11 3 3.437088645165465e-02 3.437088650864478e-02 5.69901e-11 6.40840e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099697114952e-01 -8.101099697036193e-01 7.87592e-12 3.09517e-09 * 2 8.600116138441266e-01 8.600116138634697e-01 1.93431e-11 2.45459e-10 3 3.127577258458623e-01 3.127577258445591e-01 1.30312e-12 1.82789e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242118384311885e-02 -8.242118384957012e-02 6.45127e-12 1.99902e-11 2 -4.844095591639676e-02 -4.844095594124094e-02 2.48442e-11 1.29901e-09 3 -2.547490086906117e-01 -2.547490086883437e-01 2.26807e-12 4.05870e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906831351019e-01 4.983906831279910e-01 7.11092e-12 2.22188e-09 * 2 2.408671397121293e-01 2.408671396895504e-01 2.25788e-11 5.96162e-10 3 3.779437328642208e-01 3.779437328723519e-01 8.13111e-12 1.57507e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111435108739e-01 7.931111435222129e-01 1.13390e-11 7.48104e-11 2 -3.817072244476382e-01 -3.817072244321287e-01 1.55094e-11 2.93079e-11 3 2.806999061862538e-01 2.806999061870058e-01 7.52010e-13 7.76801e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254976473408e-01 -3.438254976506622e-01 3.32145e-12 3.66433e-10 2 2.501152958385667e-01 2.501152958560526e-01 1.74858e-11 3.91562e-11 3 3.380287546419144e-01 3.380287547173200e-01 7.54056e-11 5.66954e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681113901152e-01 2.574681113725212e-01 1.75939e-11 3.29382e-10 2 -1.219046656479634e+00 -1.219046656549852e+00 7.02187e-11 1.42063e-10 3 -1.651118796526784e+00 -1.651118796513706e+00 1.30784e-11 1.61694e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784187581320e-01 -7.221784187798053e-01 2.16732e-11 4.29489e-10 2 -4.748263066644509e-01 -4.748263067016598e-01 3.72088e-11 4.35121e-10 3 -7.562197548477109e-01 -7.562197548501238e-01 2.41296e-12 6.16172e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844001276352e-02 4.288844001655536e-02 3.79184e-12 4.68910e-11 2 -1.188167806753753e+00 -1.188167806735966e+00 1.77873e-11 8.78742e-11 3 -1.184618214624649e+00 -1.184618214622674e+00 1.97509e-12 1.95028e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641779155383e-01 -5.398641779195825e-01 4.04421e-12 2.27676e-10 2 4.980765867686628e-01 4.980765867713333e-01 2.67047e-12 1.15987e-10 3 -7.222686212488535e-01 -7.222686213007670e-01 5.19135e-11 4.87336e-09 * ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753133414842e-01 -3.572753130165028e-01 3.24981e-10 2.55008e-10 2 -8.581020023213164e-01 -8.581020024106462e-01 8.93298e-11 8.22864e-11 3 7.845981095706080e-01 7.845981095495811e-01 2.10270e-11 1.04944e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596031305529761e-02 2.596031306772045e-02 1.24228e-11 2.02519e-11 2 1.245097673566508e+00 1.245097673549043e+00 1.74645e-11 1.00880e-10 3 7.763446140592514e-01 7.763446140999050e-01 4.06536e-11 2.38848e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342020510563e-01 -5.365342020301805e-01 2.08757e-11 1.25132e-10 2 -1.200162166887454e+00 -1.200162166835848e+00 5.16061e-11 1.10613e-10 3 -1.957550100011358e+00 -1.957550099980839e+00 3.05194e-11 1.87986e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988771002555355e-02 8.988771001566959e-02 9.88397e-12 1.67241e-10 2 4.855436357312822e-01 4.855436357048850e-01 2.63972e-11 1.50808e-10 3 -1.387144633123531e-01 -1.387144633240446e-01 1.16914e-11 6.57631e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451037876223e+00 1.761451037864170e+00 1.20530e-11 4.16096e-11 2 -6.436068985548461e-01 -6.436068985386120e-01 1.62341e-11 1.74736e-10 3 7.520277736138696e-01 7.520277736267007e-01 1.28311e-11 4.76678e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494766277741e-01 5.978494766364105e-01 8.63642e-12 1.22583e-10 2 1.336599639554143e+00 1.336599639558277e+00 4.13447e-12 1.79345e-09 * 3 8.753613043449752e-01 8.753613043248554e-01 2.01198e-11 1.77708e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232218182708506e-01 4.232218182639046e-01 6.94600e-12 7.03598e-11 2 3.604704538566768e-01 3.604704538413654e-01 1.53113e-11 9.39150e-11 3 -9.557914876491863e-02 -9.557914875357526e-02 1.13434e-11 2.66716e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049824056000369e-01 -5.049824056252855e-01 2.52486e-11 8.61831e-10 2 4.028584621819862e-01 4.028584621759789e-01 6.00731e-12 3.65525e-10 3 1.019475219395497e+00 1.019475219388671e+00 6.82610e-12 7.07407e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575296478882422e-01 2.575296478859965e-01 2.24576e-12 1.22286e-10 2 3.782444214493004e-01 3.782444214481884e-01 1.11194e-12 2.63970e-10 3 -4.712358503399028e-01 -4.712358503434113e-01 3.50842e-12 2.13726e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062635579241795e-01 4.062635579487807e-01 2.46012e-11 7.49773e-11 2 3.112967184921566e-01 3.112967184990758e-01 6.91919e-12 1.54963e-10 3 -4.574995164050278e-01 -4.574995164035131e-01 1.51468e-12 3.36096e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.519579269344997e-01 -9.519579267439875e-01 1.90512e-10 2.32051e-10 2 4.430056377461727e-02 4.430056376854855e-02 6.06872e-12 4.89014e-10 3 8.201330431559853e-01 8.201330431623642e-01 6.37890e-12 1.94367e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278260487808e-01 2.873278260350689e-01 1.37119e-11 3.79391e-10 2 1.511178773901759e+00 1.511178773986585e+00 8.48261e-11 1.67820e-09 * 3 1.447152283428595e+00 1.447152283397814e+00 3.07812e-11 1.51944e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449441208158874e-01 -3.449441208065199e-01 9.36756e-12 1.38390e-10 2 3.006117549858595e-01 3.006117549816515e-01 4.20797e-12 5.16777e-11 3 -3.734060033068488e-01 -3.734060033025022e-01 4.34658e-12 5.29793e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.548683834255006e-02 7.548683834206932e-02 4.80740e-13 1.00726e-09 2 -5.942094354385377e-04 -5.942094495228996e-04 1.40844e-11 4.67164e-11 3 -6.192826988180952e-01 -6.192826988024281e-01 1.56670e-11 1.70609e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619447313837871e-01 -3.619447313400200e-01 4.37670e-11 3.69797e-10 2 -8.543631750219945e-01 -8.543631750461587e-01 2.41641e-11 2.44883e-09 * 3 2.198728311538212e-01 2.198728312665998e-01 1.12779e-10 4.12541e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995054630761463e-01 -4.995054628989141e-01 1.77232e-10 6.41724e-10 2 1.019970122531736e+00 1.019970122404879e+00 1.26857e-10 3.86204e-10 3 -7.917982423073944e-01 -7.917982423096777e-01 2.28328e-12 3.27688e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695233018296072e-01 5.695233018141920e-01 1.54152e-11 2.66382e-10 2 -2.393202182937114e+00 -2.393202182915301e+00 2.18123e-11 3.29705e-11 3 7.839007915966316e-01 7.839007915678592e-01 2.87724e-11 1.30255e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446253011926659e-01 -5.446253012270474e-01 3.43815e-11 6.70416e-11 2 6.944324457877642e-01 6.944324457842886e-01 3.47555e-12 7.58481e-11 3 -2.318274122770182e-01 -2.318274122936031e-01 1.65849e-11 2.14340e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440921562913293e-01 -2.440921564178901e-01 1.26561e-10 6.56430e-10 2 -7.057626663444554e-01 -7.057626663780919e-01 3.36365e-11 1.97603e-09 * 3 6.755894770101792e-01 6.755894770113360e-01 1.15674e-12 4.03850e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998223837645208e-02 -7.998223838202244e-02 5.57036e-12 4.62360e-10 2 6.365060367959603e-01 6.365060368541261e-01 5.81658e-11 2.67474e-10 3 -3.994794263457406e-01 -3.994794263114670e-01 3.42736e-11 2.41164e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196131306920950e-02 -7.196131304765027e-02 2.15592e-11 3.73983e-10 2 -9.584853843893342e-01 -9.584853844134837e-01 2.41496e-11 8.59990e-11 3 4.908346303115275e-01 4.908346303388320e-01 2.73044e-11 9.39046e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661919252989692e-01 5.661919252932421e-01 5.72709e-12 3.94993e-10 2 3.764670780212212e-01 3.764670779902465e-01 3.09747e-11 4.36227e-09 * 3 1.162561741964186e-01 1.162561742055457e-01 9.12705e-12 2.06691e-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 = 2: |F_model - F_numer| error = ----------------------- = 2.37027e-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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 6.485088426011577e-01 6.485088426088049e-01 7.64722e-12 1.88459e-11 2 6.990251601792512e-01 6.990251601810962e-01 1.84497e-12 1.09158e-10 3 7.051165622121804e-01 7.051165622181177e-01 5.93725e-12 7.72592e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 4.952782832800615e-01 4.952782832729186e-01 7.14295e-12 2.09486e-09 * 2 -8.374551600133400e-01 -8.374551600104585e-01 2.88147e-12 2.72785e-11 3 1.780509367084542e+00 1.780509367096323e+00 1.17810e-11 4.13434e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.049858774245623e+00 -1.049858774257389e+00 1.17661e-11 2.02278e-10 2 1.430819593100980e+00 1.430819593086891e+00 1.40881e-11 1.46542e-10 3 -5.930745094636566e-01 -5.930745094609272e-01 2.72937e-12 1.38223e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 9.251347323567962e-01 9.251347323663416e-01 9.54536e-12 4.70734e-09 * 2 1.847185601824083e-01 1.847185601987300e-01 1.63216e-11 4.04186e-11 3 -9.942491773448879e-01 -9.942491773510442e-01 6.15630e-12 7.68772e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -4.926497563257797e-01 -4.926497563263937e-01 6.14064e-13 1.82859e-11 2 4.702630737653376e-01 4.702630737616109e-01 3.72669e-12 1.76920e-10 3 -4.095237915259643e-02 -4.095237916692870e-02 1.43323e-11 9.14174e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.507597145731709e-01 -1.507597146055245e-01 3.23536e-11 9.78604e-10 2 4.913844266716499e-01 4.913844266995288e-01 2.78789e-11 3.16887e-10 3 -4.885669038859555e-01 -4.885669038679965e-01 1.79590e-11 3.08086e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.455214615199508e+00 1.455214615187511e+00 1.19966e-11 6.40399e-12 2 -1.770106896544267e+00 -1.770106896567859e+00 2.35927e-11 4.53699e-11 3 1.069588903030343e+00 1.069588902988942e+00 4.14009e-11 1.18662e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.881525047419204e+00 -2.881525047341518e+00 7.76867e-11 1.16777e-10 2 1.318718240222060e+00 1.318718240181685e+00 4.03748e-11 5.69807e-10 3 1.568541205310782e-01 1.568541205284553e-01 2.62285e-12 6.53045e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 6.766301758511353e-01 6.766301758506578e-01 4.77507e-13 5.16842e-11 2 3.991670767219093e-01 3.991670767181246e-01 3.78469e-12 6.88781e-11 3 9.558468817978730e-01 9.558468818017921e-01 3.91909e-12 1.56758e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -3.396504784024116e-02 -3.396504776936207e-02 7.08791e-11 5.02018e-10 2 -1.004662187644400e+00 -1.004662187669261e+00 2.48606e-11 4.92921e-11 3 7.091305993798065e-01 7.091305993430552e-01 3.67513e-11 2.45492e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.122986154188459e+00 -1.122986154202934e+00 1.44744e-11 2.55098e-10 2 1.823109753856675e+00 1.823109753823713e+00 3.29627e-11 4.58310e-09 * 3 -1.975499214310321e+00 -1.975499214304434e+00 5.88729e-12 1.15958e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 9.978811148089071e-01 9.978811147634523e-01 4.54548e-11 1.46754e-10 2 -7.117088928157382e-01 -7.117088928060963e-01 9.64195e-12 2.53324e-10 3 -2.635324534688122e-01 -2.635324534785010e-01 9.68875e-12 4.48782e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.290388723321421e+00 -1.290388723408074e+00 8.66536e-11 1.79986e-10 2 -7.961106028455192e-01 -7.961106028922460e-01 4.67268e-11 9.36830e-11 3 8.213586492165205e-01 8.213586492203224e-01 3.80196e-12 6.00413e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 1.097729493858389e+00 1.097729493835149e+00 2.32399e-11 2.81757e-10 2 5.693640240023193e-01 5.693640239762711e-01 2.60483e-11 1.32556e-10 3 8.570083772761446e-02 8.570083771462897e-02 1.29855e-11 4.78466e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.615199300915278e-01 -1.615199300522521e-01 3.92758e-11 2.37581e-10 2 1.337392104691361e+00 1.337392104722904e+00 3.15432e-11 3.50936e-10 3 -6.342648091198047e-01 -6.342648090976648e-01 2.21398e-11 5.68600e-09 * ----------------------------------------------------------------------------------------------------- 16 Co 1 -5.318937039616339e-01 -5.318937039444475e-01 1.71865e-11 8.79237e-11 2 -1.412708358801752e+00 -1.412708358769840e+00 3.19123e-11 1.97838e-09 * 3 8.786146750946652e-01 8.786146750966828e-01 2.01761e-12 8.27949e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.915074905706265e-01 6.915074905766424e-01 6.01585e-12 1.46612e-10 2 -9.829117372678732e-01 -9.829117372694147e-01 1.54154e-12 1.02704e-10 3 -1.598673028902254e+00 -1.598673028975020e+00 7.27660e-11 1.92259e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 7.015826968027213e-01 7.015826967917884e-01 1.09329e-11 2.43116e-10 2 -2.814145367146232e+00 -2.814145367322045e+00 1.75813e-10 2.91966e-10 3 7.844780592286730e-01 7.844780592732475e-01 4.45746e-11 6.23459e-09 * ----------------------------------------------------------------------------------------------------- 19 Co 1 -6.225568891689390e-02 -6.225568893246444e-02 1.55705e-11 9.06572e-11 2 1.200440408632468e-01 1.200440408877584e-01 2.45117e-11 2.90968e-11 3 -1.087469966491835e+00 -1.087469966583075e+00 9.12395e-11 1.86850e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -2.360803284451814e-02 -2.360803283024755e-02 1.42706e-11 7.81542e-09 * 2 1.992728327601318e+00 1.992728327566394e+00 3.49236e-11 1.31670e-09 3 1.400068893005265e+00 1.400068892973119e+00 3.21461e-11 2.98509e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.037668283861234e-01 -1.037668284109002e-01 2.47768e-11 1.92136e-10 2 9.110391138575415e-01 9.110391139024064e-01 4.48649e-11 1.42872e-10 3 -1.811942779181865e-01 -1.811942779171498e-01 1.03675e-12 6.43758e-11 ----------------------------------------------------------------------------------------------------- 22 Co 1 9.038292017586506e-02 9.038292014350811e-02 3.23570e-11 3.38743e-10 2 -1.874450691141268e+00 -1.874450691098910e+00 4.23581e-11 7.57989e-11 3 1.506262357035606e+00 1.506262357060233e+00 2.46270e-11 1.78784e-09 * ----------------------------------------------------------------------------------------------------- 23 Co 1 1.328829984036430e-01 1.328829983950510e-01 8.59204e-12 3.42986e-10 2 4.821304112994088e-01 4.821304113061584e-01 6.74960e-12 9.31989e-11 3 2.387805753951619e-01 2.387805754046622e-01 9.50026e-12 7.92340e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 1.064343154942908e+00 1.064343154949875e+00 6.96687e-12 8.14983e-10 2 6.380254886723127e-01 6.380254886442307e-01 2.80820e-11 5.42426e-10 3 -1.062587685666087e+00 -1.062587685667913e+00 1.82654e-12 1.56481e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.237699497085389e+00 -1.237699497081261e+00 4.12825e-12 3.98291e-09 * 2 -1.204150314317160e+00 -1.204150314326062e+00 8.90199e-12 4.33293e-10 3 5.953470149511780e-01 5.953470149581304e-01 6.95233e-12 2.32151e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.126237374515751e+00 1.126237374527414e+00 1.16629e-11 6.79867e-11 2 -1.119149526589460e-01 -1.119149525671286e-01 9.18174e-11 5.58107e-11 3 2.194061624798899e-01 2.194061624576032e-01 2.22866e-11 1.23624e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 -6.834631599680747e-01 -6.834631600395079e-01 7.14332e-11 2.04003e-10 2 7.413006785829213e-01 7.413006786207552e-01 3.78340e-11 3.71393e-10 3 -8.744615252599474e-01 -8.744615254201212e-01 1.60174e-10 8.76086e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 9.841179803191898e-01 9.841179803168888e-01 2.30105e-12 3.19246e-09 * 2 -5.025721289515325e-01 -5.025721289452969e-01 6.23557e-12 1.95306e-10 3 -7.298429978454117e-01 -7.298429978369949e-01 8.41682e-12 1.18116e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.520982943019482e-01 1.520982943110041e-01 9.05589e-12 2.45253e-09 * 2 1.756805649186022e+00 1.756805649191232e+00 5.21028e-12 1.12678e-10 3 1.933580998587225e-01 1.933580998587557e-01 3.31402e-14 1.01538e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.232508651417560e-01 -7.232508651120194e-01 2.97365e-11 7.81793e-09 * 2 -5.431922560043080e-01 -5.431922560370859e-01 3.27779e-11 3.14201e-10 3 2.045010146535601e-01 2.045010147407206e-01 8.71605e-11 4.98825e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -8.244630579027670e-01 -8.244630579137580e-01 1.09910e-11 1.40007e-10 2 1.913997383216574e-01 1.913997383365302e-01 1.48729e-11 4.07941e-09 * 3 -9.247281874003089e-01 -9.247281874558602e-01 5.55512e-11 3.67661e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.345238142239757e-01 1.345238142081280e-01 1.58477e-11 9.35597e-11 2 -9.913459156260418e-01 -9.913459156165848e-01 9.45699e-12 2.04995e-11 3 -8.558256564526134e-01 -8.558256564525180e-01 9.54792e-14 3.38207e-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 = 1: |F_model - F_numer| error = ----------------------- = 2.08682e-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 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -4.104266357653287e-01 -4.104266357685738e-01 3.24513e-12 7.74140e-11 2 -6.007012929275403e-01 -6.007012929478559e-01 2.03156e-11 1.17754e-10 3 -9.569969553644112e-02 -9.569969553590178e-02 5.39332e-13 6.03570e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.114603946104436e-01 3.114603946177785e-01 7.33491e-12 5.23583e-10 2 -5.774366225319654e-01 -5.774366225154903e-01 1.64750e-11 1.25586e-10 3 -1.437057340551416e+00 -1.437057340552282e+00 8.66418e-13 1.44838e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.282051802761948e+00 -2.282051802805086e+00 4.31375e-11 3.07890e-10 2 -5.225186496501953e-01 -5.225186497530815e-01 1.02886e-10 2.98352e-10 3 -5.928810982028609e-01 -5.928810982091361e-01 6.27520e-12 3.06846e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 3.908246269637367e-01 3.908246269617804e-01 1.95621e-12 1.53086e-09 2 -1.360171245991167e+00 -1.360171245994161e+00 2.99405e-12 1.40947e-10 3 2.313238366469353e+00 2.313238366484769e+00 1.54157e-11 2.97608e-09 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.337783694184766e+00 -1.337783694195740e+00 1.09741e-11 5.63131e-09 * 2 5.339526909994861e-01 5.339526909989649e-01 5.21139e-13 5.99308e-10 3 -4.657402831945452e-01 -4.657402831675942e-01 2.69510e-11 6.89955e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.012694886656727e+00 2.012694886627832e+00 2.88947e-11 4.59897e-10 2 -2.513331581311108e+00 -2.513331581310925e+00 1.82965e-13 4.19850e-09 * 3 2.338912513230243e-01 2.338912513444041e-01 2.13798e-11 3.58264e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.941741875309743e+00 3.941741875310964e+00 1.22125e-12 9.26010e-11 2 -2.439829807520741e+00 -2.439829807511969e+00 8.77254e-12 2.50689e-10 3 -3.495645390827203e-01 -3.495645390720879e-01 1.06324e-11 1.02708e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -8.447194161759186e-01 -8.447194161399305e-01 3.59881e-11 4.55902e-10 2 5.294500228854443e+00 5.294500228837135e+00 1.73079e-11 4.67698e-10 3 -1.499845535712313e+00 -1.499845535654156e+00 5.81570e-11 7.14804e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.566843890420661e-01 -3.566843890488731e-01 6.80705e-12 1.05267e-10 2 1.990013752136325e+00 1.990013752152968e+00 1.66425e-11 4.06308e-11 3 -1.504265717705016e+00 -1.504265717710478e+00 5.46230e-12 8.76261e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 6.925630995165217e-01 6.925630995110045e-01 5.51725e-12 3.20535e-11 2 -6.828243723438951e-02 -6.828243720369741e-02 3.06921e-11 4.27303e-09 * 3 1.032497164586055e-01 1.032497164491265e-01 9.47896e-12 1.77031e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.052027040151009e+00 -2.052027040154417e+00 3.40794e-12 4.24900e-10 2 -1.690512899459918e+00 -1.690512899540151e+00 8.02327e-11 1.38933e-09 3 1.977600024844407e+00 1.977600024882863e+00 3.84566e-11 1.27354e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.915554351711715e+00 -1.915554351738880e+00 2.71652e-11 8.97742e-11 2 5.916830585654773e-01 5.916830585619476e-01 3.52973e-12 5.86897e-12 3 -2.797346840978253e+00 -2.797346840982269e+00 4.01634e-12 2.11208e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.428463210768693e+00 -2.428463210711412e+00 5.72817e-11 2.42767e-10 2 2.562203119026871e+00 2.562203119054479e+00 2.76081e-11 2.60745e-09 * 3 -1.326558938615285e+00 -1.326558938815511e+00 2.00226e-10 3.04832e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.510599381371586e-01 -6.510599381188689e-01 1.82897e-11 1.86894e-10 2 -6.752584398002996e-01 -6.752584397924112e-01 7.88847e-12 5.89104e-11 3 9.183964304535990e-01 9.183964304638781e-01 1.02791e-11 1.98697e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.240628723775970e+00 3.240628723660313e+00 1.15657e-10 6.13596e-10 2 -3.170749168481183e-01 -3.170749168767818e-01 2.86635e-11 1.86465e-10 3 -2.926140874341362e+00 -2.926140874365942e+00 2.45803e-11 6.71818e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.012736010690307e+00 2.012736010678227e+00 1.20797e-11 2.36768e-10 2 8.968747880787598e-01 8.968747881897507e-01 1.10991e-10 5.46161e-10 3 -6.296703225055406e-01 -6.296703225079452e-01 2.40463e-12 4.18386e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 8.758257128438497e-01 8.758257128528681e-01 9.01845e-12 7.67616e-11 2 -5.916624570304957e-02 -5.916624570222131e-02 8.28261e-13 8.08337e-12 3 -6.017452646619459e-01 -6.017452646580866e-01 3.85925e-12 1.97605e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.333264002644952e-01 2.333264002356242e-01 2.88710e-11 6.93030e-11 2 -1.240552466173105e+00 -1.240552466183986e+00 1.08811e-11 4.37406e-10 3 -2.159910987877651e+00 -2.159910987872715e+00 4.93605e-12 2.36228e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.646819694454205e-01 2.646819694004532e-01 4.49673e-11 1.84204e-10 2 6.775224376293464e-01 6.775224376056779e-01 2.36685e-11 1.69945e-10 3 -9.931729527495480e-01 -9.931729527679705e-01 1.84225e-11 2.14111e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.028069031540635e+00 -1.028069031493399e+00 4.72364e-11 4.02623e-10 2 5.117586903281288e-01 5.117586903323684e-01 4.23961e-12 8.11011e-11 3 1.370935624378016e+00 1.370935624387852e+00 9.83613e-12 1.61762e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.110693326967185e+00 -2.110693326975280e+00 8.09530e-12 1.68663e-10 2 -4.195750555165088e+00 -4.195750555136229e+00 2.88596e-11 4.56166e-10 3 3.140482858925915e+00 3.140482858930225e+00 4.30989e-12 1.13298e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.657747724949995e+00 3.657747724949004e+00 9.91651e-13 1.38334e-10 2 2.010209967813662e+00 2.010209967819292e+00 5.62972e-12 3.54456e-10 3 -9.815698911258323e-01 -9.815698910797171e-01 4.61151e-11 1.12410e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.909487825134264e+00 2.909487825149885e+00 1.56213e-11 5.10600e-11 2 -3.192385934930417e+00 -3.192385934926077e+00 4.33964e-12 8.42628e-11 3 3.962648089998130e-01 3.962648090150354e-01 1.52224e-11 4.87363e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -4.626224613214204e+00 -4.626224613155479e+00 5.87246e-11 5.77749e-10 2 3.177791298542754e+00 3.177791298400022e+00 1.42732e-10 6.23689e-10 3 1.291856020682404e+00 1.291856020633402e+00 4.90019e-11 1.49290e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.539763143892298e+00 -1.539763143896792e+00 4.49396e-12 1.29305e-10 2 -3.042872387987502e+00 -3.042872388006174e+00 1.86722e-11 1.18805e-10 3 -6.857154899593317e-01 -6.857154899891700e-01 2.98382e-11 3.70098e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 5.181153783959170e+00 5.181153783952953e+00 6.21636e-12 1.55405e-11 2 2.461315475325620e+00 2.461315475394205e+00 6.85847e-11 2.27851e-10 3 -7.178225987422090e-01 -7.178225986421747e-01 1.00034e-10 4.97979e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 3.664903651550409e+00 3.664903651523041e+00 2.73688e-11 1.20072e-10 2 -4.576299861322020e+00 -4.576299861295701e+00 2.63185e-11 1.29526e-09 3 2.450549856551027e+00 2.450549856534489e+00 1.65374e-11 1.79072e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -4.486560440549887e+00 -4.486560440575298e+00 2.54108e-11 1.60583e-10 2 3.673491605839810e+00 3.673491605842809e+00 2.99893e-12 4.46359e-10 3 2.147725046581257e+00 2.147725046586877e+00 5.61995e-12 3.27803e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -5.229933099979989e+00 -5.229933100179280e+00 1.99291e-10 4.90271e-10 2 6.137980135208295e-03 6.137979822091617e-03 3.13117e-10 6.71566e-10 3 1.611422374086989e+00 1.611422374090151e+00 3.16258e-12 4.35052e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.981412990334576e+00 1.981412990361558e+00 2.69829e-11 7.78308e-10 2 2.562229651620557e+00 2.562229651539690e+00 8.08673e-11 1.34912e-10 3 -1.494400331345929e+00 -1.494400331353585e+00 7.65565e-12 2.27459e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.969026902545119e+00 1.969026902510218e+00 3.49005e-11 4.48177e-09 * 2 -5.773839519141996e-01 -5.773839518956821e-01 1.85174e-11 1.93090e-10 3 2.062885364401344e+00 2.062885364393754e+00 7.59037e-12 1.94736e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.040202443707949e+00 -2.040202443707366e+00 5.83533e-13 1.80294e-10 2 6.998445515743744e-01 6.998445515533103e-01 2.10642e-11 1.03803e-10 3 1.240610958732446e+00 1.240610958727773e+00 4.67293e-12 1.58839e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 5.10130e-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 = Al Co Ni | a0 = 3.629709308554083 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 4.425109198648355e-01 4.425109198531828e-01 1.16527e-11 7.27544e-11 2 3.234108013478471e-01 3.234108013398448e-01 8.00227e-12 6.20967e-11 3 5.816098835137010e-01 5.816098835139893e-01 2.88325e-13 3.62195e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -5.499768336191998e-02 -5.499768335835292e-02 3.56706e-12 1.26908e-10 2 2.657515876904784e+00 2.657515876876226e+00 2.85580e-11 1.16726e-10 3 -2.752447562103097e+00 -2.752447562093069e+00 1.00280e-11 1.87836e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -2.209390140885852e-01 -2.209390140901545e-01 1.56930e-12 1.03169e-10 2 -2.684362017008699e+00 -2.684362017028312e+00 1.96128e-11 2.06937e-10 3 1.980989142266577e+00 1.980989142258831e+00 7.74647e-12 1.07909e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.239923306046240e+00 -3.239923306061877e+00 1.56368e-11 1.33429e-10 2 2.286028019577956e+00 2.286028019523151e+00 5.48046e-11 1.49444e-08 * 3 -4.642291245304190e+00 -4.642291245292189e+00 1.20002e-11 2.17711e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -3.862051851546459e-01 -3.862051851697916e-01 1.51457e-11 7.20324e-10 2 7.728716121799291e-02 7.728716127052779e-02 5.25349e-11 3.36055e-10 3 4.477837600407991e-01 4.477837599586532e-01 8.21459e-11 6.34820e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -6.230808909407402e-01 -6.230808909330865e-01 7.65366e-12 1.41581e-10 2 2.843767296933794e-01 2.843767297256954e-01 3.23160e-11 1.78749e-09 * 3 1.188885530746412e+00 1.188885530717559e+00 2.88525e-11 3.92055e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.216664528581973e+00 2.216664528599746e+00 1.77729e-11 2.84369e-10 2 -5.681762151097426e-02 -5.681762154275938e-02 3.17851e-11 5.61255e-11 3 -1.430802958333484e+00 -1.430802958351703e+00 1.82188e-11 3.77650e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.751925954152806e+00 -2.751925954191826e+00 3.90203e-11 4.44288e-10 2 2.855250491821187e+00 2.855250491765328e+00 5.58589e-11 2.27866e-10 3 -4.079540942378858e+00 -4.079540942215255e+00 1.63603e-10 3.16369e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.595124118142046e+00 -2.595124118138985e+00 3.06111e-12 4.20463e-10 2 -2.022614830385957e+00 -2.022614830395236e+00 9.27924e-12 5.65707e-11 3 -2.054004773338879e+00 -2.054004773336034e+00 2.84439e-12 2.06517e-09 * ----------------------------------------------------------------------------------------------------- 10 Al 1 1.743469520095982e+00 1.743469520091934e+00 4.04810e-12 2.04292e-10 2 5.247691054700390e+00 5.247691054690046e+00 1.03437e-11 6.01743e-10 3 -6.043841100261051e+00 -6.043841100240825e+00 2.02265e-11 1.29182e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.553331513598827e+00 4.553331513552612e+00 4.62146e-11 3.62903e-10 2 -7.896156200830720e+00 -7.896156200850820e+00 2.01004e-11 4.14531e-11 3 5.014386243262887e+00 5.014386243222052e+00 4.08349e-11 1.36034e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -5.869786229070979e+00 -5.869786229057159e+00 1.38201e-11 1.51872e-10 2 4.303880526998070e+00 4.303880527034159e+00 3.60885e-11 6.15311e-10 3 3.100257559738827e+00 3.100257559740910e+00 2.08322e-12 7.76512e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 2.068582365781064e+00 2.068582365801880e+00 2.08167e-11 5.42011e-12 2 -2.365646699174250e+00 -2.365646699173543e+00 7.07878e-13 2.20185e-10 3 -7.837103595076941e-02 -7.837103594172845e-02 9.04096e-12 9.47178e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.968887683010662e-01 -8.968887683134587e-01 1.23924e-11 2.14521e-11 2 -5.596921152098351e-01 -5.596921152137841e-01 3.94906e-12 7.77058e-11 3 8.548104495342091e-01 8.548104495337965e-01 4.12670e-13 1.37570e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.510604688950433e-01 2.510604689219734e-01 2.69301e-11 1.41160e-10 2 -2.086766915802916e+00 -2.086766915672646e+00 1.30270e-10 3.51498e-10 3 -3.386189246448946e+00 -3.386189246426909e+00 2.20370e-11 3.98670e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 4.785641357544250e-01 4.785641357043055e-01 5.01195e-11 1.44939e-10 2 1.527073815755243e+00 1.527073815729781e+00 2.54619e-11 1.83203e-09 * 3 8.754417260842875e-01 8.754417260902079e-01 5.92038e-12 3.29414e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.172402602034758e+00 -1.172402602061302e+00 2.65437e-11 2.83682e-10 2 -2.559776770895334e+00 -2.559776770917344e+00 2.20104e-11 2.79994e-11 3 1.361804173231327e+00 1.361804173256705e+00 2.53777e-11 1.66679e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.839781142836506e+00 4.839781142824892e+00 1.16138e-11 7.50976e-10 2 1.662415474457727e+00 1.662415474479240e+00 2.15126e-11 2.12407e-10 3 3.611553417728769e+00 3.611553417676589e+00 5.21800e-11 3.74781e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.057639178674992e-01 9.057639178547594e-01 1.27398e-11 1.96926e-10 2 -2.891039306609166e-02 -2.891039307233481e-02 6.24316e-12 5.70088e-09 * 3 -4.666829104171926e-01 -4.666829104239278e-01 6.73522e-12 4.30589e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.014525205961284e+00 -2.014525205983129e+00 2.18447e-11 1.01430e-08 * 2 -2.826930110191669e+00 -2.826930110148343e+00 4.33262e-11 3.25466e-10 3 1.622414347385283e-02 1.622414340438023e-02 6.94726e-11 4.47185e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.596069867967202e+00 -2.596069867974213e+00 7.01128e-12 5.20033e-10 2 -1.718330398362345e+00 -1.718330398304148e+00 5.81966e-11 4.37025e-10 3 3.271985242888227e+00 3.271985242923228e+00 3.50009e-11 1.75820e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.900951745253491e+00 1.900951745254286e+00 7.94254e-13 1.85635e-10 2 1.184840235371766e+00 1.184840235379434e+00 7.66809e-12 3.98340e-10 3 2.663599416096074e+00 2.663599416072096e+00 2.39773e-11 6.71614e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.928266940090200e-01 -4.928266940041424e-01 4.87760e-12 1.61303e-10 2 8.951110210302153e-01 8.951110210268461e-01 3.36919e-12 3.93224e-11 3 -4.921408133642941e-01 -4.921408133658815e-01 1.58740e-12 1.26099e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.484387760987113e-01 -1.484387760925578e-01 6.15347e-12 7.16753e-09 * 2 5.726430172108646e-02 5.726430172022935e-02 8.57120e-13 3.72011e-10 3 -1.096612036816280e+00 -1.096612036826394e+00 1.01139e-11 5.48099e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 9.052315483548640e-01 9.052315484081132e-01 5.32492e-11 1.65814e-10 2 -9.730099891163796e-01 -9.730099890085405e-01 1.07839e-10 2.61118e-10 3 -1.592124527121461e+00 -1.592124527007498e+00 1.13963e-10 2.56009e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.286439393120429e+00 1.286439393114337e+00 6.09202e-12 2.23718e-10 2 -1.574258671031725e+00 -1.574258671026561e+00 5.16431e-12 4.52690e-10 3 9.253729990357993e-01 9.253729990531826e-01 1.73833e-11 2.56348e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 2.081475910313548e+00 2.081475910297675e+00 1.58731e-11 3.03188e-10 2 3.128461563415541e+00 3.128461563453950e+00 3.84088e-11 1.43144e-09 * 3 -3.454303761486437e-01 -3.454303761748308e-01 2.61871e-11 3.47221e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.467220138893550e-01 1.467220138908967e-01 1.54177e-12 4.67495e-10 2 1.039087297639471e+00 1.039087297597582e+00 4.18889e-11 1.57661e-10 3 7.857930632779596e-01 7.857930632714423e-01 6.51734e-12 7.40078e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.981058831141260e+00 -4.981058831087496e+00 5.37641e-11 5.16629e-10 2 -5.657962937031621e+00 -5.657962937013139e+00 1.84812e-11 7.58291e-11 3 -1.296885681725473e+00 -1.296885681807188e+00 8.17151e-11 3.56065e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 5.120607197066933e+00 5.120607197081990e+00 1.50564e-11 1.71347e-11 2 9.981180062880384e+00 9.981180062861286e+00 1.90976e-11 2.84452e-10 3 -2.557192509504118e+00 -2.557192509661733e+00 1.57615e-10 3.85272e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 3.315771133878009e+00 3.315771133904881e+00 2.68714e-11 2.70828e-11 2 -7.187186919697838e+00 -7.187186919676945e+00 2.08926e-11 7.36824e-11 3 3.960427065317541e+00 3.960427065282331e+00 3.52101e-11 3.13618e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -4.212734328681518e+00 -4.212734328646718e+00 3.47997e-11 4.68745e-11 2 2.687548154783310e+00 2.687548154786394e+00 3.08420e-12 4.04089e-10 3 1.673633902979490e+00 1.673633902978783e+00 7.06768e-13 1.28575e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 4.28205e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.10130e-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 5.10130e-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. === Verification check vc-forces-numerical-derivative end (2021-02-07 12:35:20) ===