!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongLee_2020_PtC__MO_716623333967_000 Supported species : C Pt 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 = C | a0 = 3.379122734069824 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309830761578e+00 1.092309830772645e+00 1.10665e-11 1.10298e-10 2 1.319831826400909e+00 1.319831826394857e+00 6.05271e-12 2.10776e-10 3 1.328900853730179e+00 1.328900853719570e+00 1.06093e-11 1.02235e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183345020174e-01 1.492183345100955e-01 8.07812e-12 1.67503e-10 2 1.026998445884790e-01 1.026998446215087e-01 3.30297e-11 8.04284e-11 3 -2.288644397149875e+00 -2.288644397166733e+00 1.68572e-11 1.57721e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196704790096e+00 -1.448196704773934e+00 1.61617e-11 9.36111e-11 2 -8.832314050943950e-01 -8.832314050510569e-01 4.33381e-11 2.80576e-10 3 1.658458342149162e-01 1.658458342282807e-01 1.33645e-11 1.64759e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311870237289e+00 -3.628311870186166e+00 5.11231e-11 1.41838e-10 2 -4.591922352379775e-01 -4.591922352594064e-01 2.14290e-11 3.03924e-10 3 -1.207589798044527e+00 -1.207589798060597e+00 1.60696e-11 3.75180e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700793924168e-01 6.858700794102293e-01 1.78124e-11 5.88968e-10 2 -5.153106640680629e-01 -5.153106641331031e-01 6.50402e-11 5.62349e-10 3 -2.258894168046437e+00 -2.258894168016274e+00 3.01630e-11 2.56423e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833937237838e-01 2.110833936347594e-01 8.90244e-11 4.30190e-10 2 -1.117054757952925e+00 -1.117054758023488e+00 7.05627e-11 2.96431e-10 3 -4.880986686415933e-01 -4.880986686293263e-01 1.22670e-11 3.30557e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911963438815e-01 3.431911963110956e-01 3.27859e-11 1.02238e-10 2 -2.569399848199392e+00 -2.569399848166439e+00 3.29528e-11 1.53027e-09 3 -7.952248793086802e-01 -7.952248792880602e-01 2.06201e-11 5.75071e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473813321422672e-02 5.473813327558653e-02 6.13598e-11 7.50021e-09 * 2 1.563464211448300e+00 1.563464211549309e+00 1.01009e-10 3.08454e-10 3 7.934802631890240e-01 7.934802630930688e-01 9.59551e-11 4.30942e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296227710182e+00 -3.464296227698082e+00 1.21001e-11 2.41703e-10 2 -3.424179763805477e+00 -3.424179763811196e+00 5.71898e-12 1.19031e-10 3 5.112569275362000e-02 5.112569271763268e-02 3.59873e-11 3.66258e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664868571794e+00 -1.408664868549289e+00 2.25049e-11 7.12364e-11 2 7.681547630367758e+00 7.681547630379653e+00 1.18954e-11 1.52427e-10 3 -4.728738609288344e+00 -4.728738609310580e+00 2.22355e-11 1.50411e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321639478736e+00 -3.218321639504403e+00 2.56670e-11 2.67615e-10 2 -4.704251417317991e+00 -4.704251417299540e+00 1.84510e-11 4.89380e-10 3 -1.919712300068316e+00 -1.919712300006245e+00 6.20701e-11 5.26688e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055346980078e+00 -2.993055346976661e+00 3.41682e-12 3.56990e-11 2 1.325975401226325e+00 1.325975401249104e+00 2.27787e-11 6.88170e-11 3 9.093391701767757e-01 9.093391701663575e-01 1.04182e-11 4.49003e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136086008497e+00 4.590136085976851e+00 3.16467e-11 5.44442e-10 2 -1.663281241978062e+00 -1.663281242013248e+00 3.51856e-11 5.20265e-09 * 3 -7.883992620333652e+00 -7.883992620280928e+00 5.27240e-11 4.94028e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639148260378e+00 1.546639148284781e+00 2.44034e-11 6.16640e-11 2 1.382080238482530e-01 1.382080238557419e-01 7.48884e-12 1.17310e-10 3 -1.453227625699374e+00 -1.453227625704397e+00 5.02287e-12 2.83340e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784953615403e+00 8.683784953656177e+00 4.07745e-11 4.97240e-10 2 -5.423129967584334e+00 -5.423129967568956e+00 1.53779e-11 4.54246e-10 3 -3.414020365718696e-01 -3.414020366355230e-01 6.36534e-11 4.01655e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095065224441e+00 -5.498095065213999e+00 1.04423e-11 1.79694e-10 2 1.051576874221785e+01 1.051576874221358e+01 4.27391e-12 2.02681e-10 3 6.363586992346232e+00 6.363586992311068e+00 3.51639e-11 1.09051e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011844567568e+00 -2.888011844566788e+00 7.80265e-13 3.13358e-11 2 -3.584056113560441e+00 -3.584056113557610e+00 2.83107e-12 9.98178e-10 3 -1.094685389439817e+00 -1.094685389385391e+00 5.44265e-11 1.61106e-08 * ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709217754617e+00 1.281709217688284e+00 6.63327e-11 3.76281e-10 2 2.089589244584773e+00 2.089589244501123e+00 8.36500e-11 4.74875e-10 3 -1.760938972461792e+00 -1.760938972509565e+00 4.77725e-11 3.39456e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561701727833e-01 7.049561700077317e-01 1.65052e-10 1.26717e-10 2 -2.849817364308621e+00 -2.849817364263386e+00 4.52349e-11 4.84581e-10 3 2.486429246392488e+00 2.486429246387599e+00 4.88898e-12 1.53015e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024485161280e+00 -2.087024485156933e+00 4.34630e-12 2.96096e-10 2 1.905507099197575e+00 1.905507099318833e+00 1.21257e-10 5.06043e-10 3 2.882481472440060e+00 2.882481472366220e+00 7.38400e-11 2.13776e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950419265577767e-01 8.950419265744972e-01 1.67205e-11 1.80104e-10 2 -4.380691683427155e+00 -4.380691683407480e+00 1.96749e-11 5.17534e-10 3 2.298247779319476e+00 2.298247779363213e+00 4.37375e-11 2.31990e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679963637309e+00 6.172679963608408e+00 2.89013e-11 1.52663e-10 2 2.886466150278788e+00 2.886466150275023e+00 3.76499e-12 6.87410e-10 3 3.606962580263052e+00 3.606962580247945e+00 1.51070e-11 2.20432e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359095471988e+00 -1.080359095529961e+00 5.79730e-11 3.85983e-10 2 4.007065522212708e-01 4.007065522097680e-01 1.15027e-11 1.07530e-10 3 -1.587128474382808e+00 -1.587128474291057e+00 9.17502e-11 5.32268e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909983231208e-01 2.741909982937534e-01 2.93674e-11 1.31371e-10 2 5.072927910943383e-01 5.072927911782831e-01 8.39447e-11 3.13842e-10 3 6.379951459816882e-01 6.379951459935245e-01 1.18363e-11 2.18723e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450094253463424e-01 1.450094253456681e-01 6.74266e-13 6.60136e-11 2 -1.320626123330087e+00 -1.320626123329087e+00 9.99423e-13 2.09908e-10 3 -1.732980176939414e+00 -1.732980176938619e+00 7.94698e-13 5.46104e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944217322042e+00 1.970944217281859e+00 4.01839e-11 1.21971e-09 2 2.387488411099212e+00 2.387488411103012e+00 3.79963e-12 2.64198e-11 3 -2.776032599080335e+00 -2.776032599064031e+00 1.63043e-11 2.45415e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179751047403e+00 -4.445179751067003e+00 1.95994e-11 1.56406e-09 * 2 7.159566356237588e-01 7.159566356464276e-01 2.26689e-11 9.51292e-10 3 2.367241190755745e+00 2.367241190760275e+00 4.52927e-12 3.32429e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705572942337e+00 -2.436705573030498e+00 8.81610e-11 1.26395e-10 2 2.496988806146537e-01 2.496988806094665e-01 5.18724e-12 2.10273e-10 3 4.099964366343430e+00 4.099964366290184e+00 5.32463e-11 3.70690e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263003963243019e-02 9.263003968184499e-02 4.94148e-11 1.17569e-09 2 -3.175489440176560e+00 -3.175489440171847e+00 4.71312e-12 2.00832e-09 * 3 3.241923769180135e-01 3.241923769098062e-01 8.20727e-12 3.45513e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266697808694e+00 3.282266697752145e+00 5.65494e-11 1.12901e-10 2 -5.810755344810068e-01 -5.810755344923730e-01 1.13662e-11 5.22740e-11 3 -2.973366236360493e-01 -2.973366236352754e-01 7.73881e-13 1.82284e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510236076805e-01 2.882510236022721e-01 5.40840e-12 6.55556e-10 2 9.345825319623818e-01 9.345825319613040e-01 1.07780e-12 4.48782e-09 * 3 -5.600674464499613e-01 -5.600674464603416e-01 1.03803e-11 3.90945e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571636198211e+00 2.131571636210843e+00 1.26321e-11 3.88594e-10 2 1.926003583747859e+00 1.926003583730775e+00 1.70846e-11 9.28631e-11 3 4.858901820718145e+00 4.858901820720077e+00 1.93179e-12 4.82888e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 7.03899e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.675881964161813e+00 1.675881964157408e+00 4.40492e-12 1.90571e-10 2 1.360798590229672e+00 1.360798590228720e+00 9.52349e-13 7.58555e-11 3 1.604798698022602e+00 1.604798698043581e+00 2.09788e-11 6.63358e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.492485264487929e-01 -3.492485264049979e-01 4.37950e-11 3.59861e-10 2 2.857342880448161e-01 2.857342880372688e-01 7.54730e-12 4.08274e-10 3 4.574589564640452e-01 4.574589564717929e-01 7.74775e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.238891793936419e+00 -1.238891793933192e+00 3.22742e-12 7.37088e-11 2 8.829557967589975e-01 8.829557967530517e-01 5.94580e-12 1.07665e-11 3 -8.167897809582270e-02 -8.167897809895731e-02 3.13462e-12 1.65181e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 7.519293216367696e-01 7.519293217085024e-01 7.17327e-11 1.42377e-10 2 6.113072142852167e-02 6.113072143448713e-02 5.96546e-12 9.63536e-10 3 -1.086392986020946e+00 -1.086392986021406e+00 4.60076e-13 9.42651e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.801891822834685e-01 2.801891822862819e-01 2.81336e-12 2.25009e-10 2 1.615623316471439e+00 1.615623316465417e+00 6.02185e-12 9.07809e-11 3 1.115192896435766e+00 1.115192896469216e+00 3.34495e-11 2.28432e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.466366407773065e-01 -2.466366407939516e-01 1.66452e-11 4.01229e-11 2 -1.209801991322360e+00 -1.209801991307034e+00 1.53255e-11 1.47346e-10 3 1.772709570937513e+00 1.772709570947807e+00 1.02944e-11 2.37744e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.552922469958079e+00 -1.552922469940363e+00 1.77165e-11 4.35938e-11 2 9.011374335259055e-01 9.011374335176509e-01 8.25462e-12 1.34459e-10 3 -3.895909373847539e-02 -3.895909372819953e-02 1.02759e-11 9.92062e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.758429023712840e+00 4.758429023724223e+00 1.13829e-11 1.16796e-10 2 -4.216868818908051e+00 -4.216868818902737e+00 5.31486e-12 1.27328e-09 3 -4.169167736692684e+00 -4.169167736692648e+00 3.55271e-14 2.27934e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.442608465720384e+00 1.442608465645333e+00 7.50511e-11 2.37364e-10 2 -5.510495965348164e-01 -5.510495965513534e-01 1.65370e-11 2.20483e-10 3 1.506939359097940e+00 1.506939359095687e+00 2.25309e-12 8.98854e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.381302068001429e-01 2.381302068392546e-01 3.91117e-11 2.24763e-10 2 -1.365555414419479e+00 -1.365555414350098e+00 6.93807e-11 2.12351e-10 3 1.703145400607922e+00 1.703145400720610e+00 1.12687e-10 6.81686e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -4.350903276013541e+00 -4.350903275852406e+00 1.61134e-10 4.19380e-11 2 2.670192737459336e+00 2.670192737529708e+00 7.03717e-11 1.53090e-10 3 -1.122837712298381e+00 -1.122837712258265e+00 4.01152e-11 8.10061e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.341481029037885e+00 1.341481029045480e+00 7.59548e-12 1.14770e-10 2 -1.724766125831897e+00 -1.724766125824704e+00 7.19291e-12 4.10894e-11 3 -8.765712860005137e-02 -8.765712860516647e-02 5.11510e-12 1.65158e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.072383253266534e-01 -8.072383253131618e-01 1.34917e-11 5.85824e-10 2 1.493323867356149e+00 1.493323867331235e+00 2.49147e-11 3.36482e-10 3 8.437614941255769e-01 8.437614941431989e-01 1.76220e-11 8.69997e-09 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.176938321482070e+00 -1.176938321393431e+00 8.86389e-11 1.94553e-10 2 -7.761887287838891e-01 -7.761887287643063e-01 1.95828e-11 2.57367e-10 3 8.597299841080377e-01 8.597299841444455e-01 3.64078e-11 1.09903e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.619817581845118e-01 3.619817581656800e-01 1.88318e-11 3.47783e-10 2 -1.822952128168272e+00 -1.822952128155479e+00 1.27929e-11 7.57030e-10 3 -3.659508352560601e+00 -3.659508352628428e+00 6.78266e-11 5.81812e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.514911443384102e-01 -1.514911443719020e-01 3.34918e-11 7.63414e-11 2 -1.287118530726006e+00 -1.287118530727278e+00 1.27276e-12 6.56995e-10 3 -3.627914181954872e-01 -3.627914182086990e-01 1.32118e-11 6.41429e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.297411288024991e+00 1.297411288018730e+00 6.26099e-12 5.62437e-11 2 6.884988119787353e-01 6.884988120202504e-01 4.15151e-11 1.15057e-10 3 1.104614394833754e-01 1.104614394755053e-01 7.87002e-12 1.75008e-09 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -4.530715045703851e+00 -4.530715045687725e+00 1.61258e-11 9.54274e-10 2 2.423652701521893e+00 2.423652701541091e+00 1.91984e-11 2.78078e-10 3 -1.778676534195279e+00 -1.778676534281586e+00 8.63070e-11 1.42686e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -4.403074998891197e+00 -4.403074998953555e+00 6.23581e-11 3.48331e-10 2 -3.914800182547807e+00 -3.914800182527989e+00 1.98179e-11 4.01963e-10 3 2.074364950748611e+00 2.074364950700989e+00 4.76224e-11 6.71496e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.281563298749016e+00 1.281563298606861e+00 1.42156e-10 2.41502e-10 2 -2.044167282148346e-01 -2.044167283063377e-01 9.15031e-11 1.90750e-10 3 -6.781478700291080e-01 -6.781478700285604e-01 5.47673e-13 4.40079e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.222147276883555e+00 -1.222147276898217e+00 1.46625e-11 7.98928e-11 2 -4.734782326419536e+00 -4.734782326401688e+00 1.78479e-11 3.23895e-10 3 -2.596173344063781e+00 -2.596173344066079e+00 2.29772e-12 8.78023e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 6.413877712752543e+00 6.413877712784267e+00 3.17240e-11 6.23985e-10 2 3.525931234348207e+00 3.525931234355890e+00 7.68230e-12 2.10500e-10 3 -4.586670116580362e+00 -4.586670116583665e+00 3.30314e-12 7.44494e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.591484594504429e-01 -1.591484594512434e-01 8.00499e-13 1.48322e-10 2 -1.081635808632803e+00 -1.081635808640773e+00 7.97007e-12 4.05143e-10 3 6.449837418616503e-01 6.449837418446561e-01 1.69942e-11 6.80288e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 1.622992360642122e+00 1.622992360701405e+00 5.92830e-11 2.45107e-08 * 2 6.185777364364064e+00 6.185777364342422e+00 2.16422e-11 9.15179e-11 3 6.054997817679242e+00 6.054997817711049e+00 3.18074e-11 7.12577e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.047694419258061e+00 1.047694419127871e+00 1.30190e-10 1.88409e-10 2 8.948127508183268e-01 8.948127507799909e-01 3.83359e-11 7.49152e-11 3 -3.586664375885802e-01 -3.586664376343409e-01 4.57606e-11 6.99327e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 1.184308535069356e+00 1.184308535064343e+00 5.01288e-12 2.49908e-10 2 -3.593125930256749e-01 -3.593125929699036e-01 5.57713e-11 8.08206e-11 3 -6.535083754691843e-01 -6.535083754428744e-01 2.63098e-11 4.20333e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.860958547950030e-01 -2.860958547505916e-01 4.44114e-11 3.36374e-10 2 -3.653989608030397e+00 -3.653989607816570e+00 2.13827e-10 1.18326e-09 3 -6.354509912633622e-01 -6.354509911605574e-01 1.02805e-10 3.68760e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.883427788248667e+00 -1.883427788243620e+00 5.04685e-12 1.00887e-10 2 6.369361352868528e-01 6.369361352639423e-01 2.29105e-11 9.17905e-10 3 -1.357375312492357e-01 -1.357375312357498e-01 1.34859e-11 4.09247e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -2.594366684500650e+00 -2.594366684570498e+00 6.98472e-11 6.47429e-11 2 -2.030755358669690e-01 -2.030755358228607e-01 4.41083e-11 6.16400e-10 3 3.015322033293764e+00 3.015322033293852e+00 8.83738e-14 7.53994e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 5.592773130191987e-01 5.592773130068409e-01 1.23578e-11 6.60426e-10 2 2.463435396914166e+00 2.463435396895550e+00 1.86158e-11 5.37878e-10 3 2.091855489647096e+00 2.091855489646294e+00 8.01581e-13 9.22644e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.334429957976087e+00 -1.334429957968632e+00 7.45470e-12 1.56398e-10 2 9.731692190599772e-03 9.731692205858610e-03 1.52588e-11 1.14787e-10 3 -7.802144344585221e-01 -7.802144344498905e-01 8.63165e-12 8.08807e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 2.029920685677628e+00 2.029920685724316e+00 4.66880e-11 1.93920e-10 2 1.006641278735110e+00 1.006641278757407e+00 2.22964e-11 1.20956e-10 3 -1.043482791413278e+00 -1.043482791405518e+00 7.76068e-12 1.44770e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.56795e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Pt | a0 = 3.6930055731007085 | (Configuration in file "config-CPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.061923607099017e+00 1.061923607072709e+00 2.63081e-11 2.17268e-11 2 1.416536528640215e+00 1.416536528643852e+00 3.63731e-12 1.06144e-10 3 2.419395275907189e+00 2.419395275911094e+00 3.90532e-12 6.74509e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -4.008369401600713e-01 -4.008369401478016e-01 1.22697e-11 1.07291e-10 2 -8.446741696366957e-01 -8.446741696181085e-01 1.85872e-11 4.70685e-10 3 1.363147682489220e+00 1.363147682538012e+00 4.87916e-11 3.29697e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -9.591925205986579e+00 -9.591925205931958e+00 5.46212e-11 3.41652e-10 2 -3.370152615333308e+00 -3.370152615340754e+00 7.44560e-12 1.63016e-10 3 2.643249189144839e+00 2.643249189132630e+00 1.22098e-11 2.46490e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.059861843724109e+00 -5.059861843798257e+00 7.41478e-11 8.10623e-11 2 -3.276834131583862e+00 -3.276834131602701e+00 1.88396e-11 8.61800e-09 * 3 1.213223601242584e+00 1.213223601277416e+00 3.48326e-11 8.57083e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 5.793105900796649e+00 5.793105900726009e+00 7.06395e-11 3.96527e-10 2 2.471579210131113e-01 2.471579209995982e-01 1.35131e-11 1.60084e-10 3 -7.054794637582429e+00 -7.054794637553888e+00 2.85407e-11 2.20617e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -7.802718006273027e-01 -7.802718006272401e-01 6.26166e-14 2.67679e-10 2 -2.371988310230086e-02 -2.371988310347525e-02 1.17440e-12 3.65516e-09 * 3 -6.227750701616644e-01 -6.227750701294986e-01 3.21658e-11 4.21227e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.915258454639334e-01 4.915258454554071e-01 8.52629e-12 9.06724e-10 2 2.845279602518147e-01 2.845279602391595e-01 1.26552e-11 1.89697e-11 3 9.787703185335237e-01 9.787703186308947e-01 9.73710e-11 1.89329e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.218765047134915e+00 2.218765047210352e+00 7.54370e-11 1.29361e-08 * 2 3.036204916359793e+00 3.036204916282049e+00 7.77436e-11 2.46774e-10 3 -2.549994855288975e+00 -2.549994855148276e+00 1.40699e-10 2.34662e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 1.415865781354045e+00 1.415865781326398e+00 2.76470e-11 2.21133e-09 2 1.591380880101177e+00 1.591380880106614e+00 5.43765e-12 1.45234e-10 3 5.923043687260179e-01 5.923043687120554e-01 1.39625e-11 8.87206e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -8.739321847402063e-01 -8.739321847300892e-01 1.01171e-11 2.04514e-10 2 -2.412372523508940e+00 -2.412372523674879e+00 1.65939e-10 2.94174e-10 3 2.593334562346491e+00 2.593334562344538e+00 1.95310e-12 3.23867e-09 * ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.741608074241424e-01 -3.741608074069521e-01 1.71902e-11 7.06241e-10 2 4.670196820417952e+00 4.670196820240386e+00 1.77566e-10 5.16627e-10 3 -5.219870884045466e+00 -5.219870884035860e+00 9.60565e-12 1.10462e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.129691203354682e+00 -2.129691203335161e+00 1.95208e-11 4.65409e-10 2 -1.211203355124247e+00 -1.211203355175795e+00 5.15479e-11 9.85012e-11 3 -5.874886434323295e+00 -5.874886434291418e+00 3.18767e-11 2.95453e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 1.448232654873556e+00 1.448232654832780e+00 4.07760e-11 1.73055e-10 2 -2.130042647683239e-03 -2.130042603468196e-03 4.42150e-11 1.87247e-10 3 9.734957368764382e-01 9.734957368708380e-01 5.60019e-12 7.47226e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -4.719724738565848e-01 -4.719724738390033e-01 1.75815e-11 1.74892e-11 2 -2.379822913046603e-02 -2.379822905020931e-02 8.02567e-11 6.81468e-11 3 7.063081515168084e-01 7.063081514479075e-01 6.89009e-11 1.20385e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 4.655638939431488e+00 4.655638939398835e+00 3.26530e-11 2.79661e-11 2 -3.348121426106067e+00 -3.348121426094709e+00 1.13580e-11 1.71294e-10 3 -3.617444532032500e+00 -3.617444532030714e+00 1.78568e-12 2.89913e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -7.423042751232417e-01 -7.423042752271565e-01 1.03915e-10 5.22937e-10 2 2.773466852172568e+00 2.773466852188299e+00 1.57314e-11 2.33816e-10 3 -2.805802301778621e+00 -2.805802301760360e+00 1.82609e-11 5.02030e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.180636668386032e+00 -2.180636668379427e+00 6.60538e-12 1.35497e-09 2 5.072859588533247e-01 5.072859588236696e-01 2.96552e-11 3.18825e-11 3 -3.487757619497427e+00 -3.487757619466970e+00 3.04565e-11 7.62057e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 1.836692081227487e+00 1.836692081076585e+00 1.50902e-10 1.73647e-10 2 1.394508123012356e+00 1.394508122934643e+00 7.77136e-11 1.20403e-08 * 3 -1.589890796872195e+00 -1.589890796962364e+00 9.01690e-11 2.95324e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 2.514405583805610e+00 2.514405583815156e+00 9.54614e-12 1.20332e-09 2 -1.443640853375871e+00 -1.443640853344468e+00 3.14031e-11 4.27152e-10 3 1.734771259761945e+00 1.734771259793048e+00 3.11029e-11 9.94773e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.490045673900166e+00 -1.490045674045930e+00 1.45763e-10 2.92934e-10 2 1.561688629747617e+00 1.561688629753173e+00 5.55600e-12 3.73842e-09 * 3 -4.678343235305891e-01 -4.678343234669622e-01 6.36269e-11 8.54069e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.990045957828261e+00 2.990045957825028e+00 3.23386e-12 6.15046e-10 2 -1.412001585987981e+00 -1.412001586054813e+00 6.68317e-11 1.03802e-10 3 5.559555208163949e+00 5.559555208221760e+00 5.78115e-11 4.67843e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 8.660661085061997e-01 8.660661085162180e-01 1.00183e-11 1.15265e-09 2 -2.014006622779296e+00 -2.014006622832150e+00 5.28537e-11 4.69068e-10 3 7.156732681897923e-01 7.156732682260293e-01 3.62370e-11 7.78103e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.789775608501458e+00 -1.789775608681458e+00 1.80000e-10 2.14839e-10 2 2.376265064074211e+00 2.376265064058774e+00 1.54370e-11 3.45314e-10 3 -1.559530045105057e+00 -1.559530045133533e+00 2.84759e-11 6.17568e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -9.785337830246589e-01 -9.785337830181672e-01 6.49170e-12 2.08445e-10 2 -3.723407633442763e+00 -3.723407633441160e+00 1.60316e-12 1.53451e-08 * 3 1.190077456724116e+00 1.190077456699660e+00 2.44558e-11 3.86648e-09 * ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.138702012021534e+00 -1.138702012064534e+00 4.30005e-11 3.72951e-10 2 -3.688391927593491e+00 -3.688391927609569e+00 1.60782e-11 5.85594e-10 3 -2.326949882380080e+00 -2.326949882387474e+00 7.39453e-12 9.90979e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 7.493108664531689e-01 7.493108664396192e-01 1.35497e-11 8.42078e-11 2 6.970276768643092e-01 6.970276768844372e-01 2.01280e-11 3.89936e-10 3 6.490085637622348e+00 6.490085637697170e+00 7.48219e-11 2.94391e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 5.454093234383460e+00 5.454093234310624e+00 7.28368e-11 5.63590e-10 2 8.814899260179643e-02 8.814899261425498e-02 1.24585e-11 2.59818e-10 3 9.475295527260525e-01 9.475295527360688e-01 1.00162e-11 4.06457e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.151627930847147e+00 -2.151627930845667e+00 1.48059e-12 1.18076e-09 2 3.604494145697123e+00 3.604494145759620e+00 6.24967e-11 7.70862e-10 3 1.949437555323775e+00 1.949437555326717e+00 2.94187e-12 1.58318e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -2.428392538442857e+00 -2.428392538425499e+00 1.73572e-11 8.51559e-11 2 -2.468724872512317e+00 -2.468724872512267e+00 4.97380e-14 1.45098e-09 3 1.904659832811350e+00 1.904659832836686e+00 2.53360e-11 1.29828e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 2.033252566891991e+00 2.033252566866712e+00 2.52789e-11 8.74642e-09 * 2 2.450760879319944e+00 2.450760879327848e+00 7.90434e-12 1.48540e-09 3 6.525895096724220e-01 6.525895096903110e-01 1.78890e-11 1.56221e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 9.664778554123702e-01 9.664778553858118e-01 2.65584e-11 1.16732e-10 2 3.542911794205894e+00 3.542911794276559e+00 7.06648e-11 1.29868e-09 3 -2.934070807243723e-01 -2.934070806935801e-01 3.07921e-11 1.53522e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.912731080541384e+00 -1.912731080549844e+00 8.45946e-12 9.13019e-09 * 2 -9.793832714679126e-01 -9.793832714703887e-01 2.47613e-12 1.04249e-10 3 2.843330295543809e+00 2.843330295558084e+00 1.42744e-11 1.92042e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 2.07578e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.07578e-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 2.07578e-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.