!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 1.092309830772646e+00 1.10676e-11 1.10298e-10 2 1.319831826400909e+00 1.319831826394858e+00 6.05138e-12 2.10776e-10 3 1.328900853730179e+00 1.328900853719571e+00 1.06084e-11 1.02235e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183345020174e-01 1.492183345100956e-01 8.07826e-12 1.67503e-10 2 1.026998445884790e-01 1.026998446215088e-01 3.30298e-11 8.04283e-11 3 -2.288644397149875e+00 -2.288644397166734e+00 1.68585e-11 1.57720e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196704790096e+00 -1.448196704773935e+00 1.61606e-11 9.36122e-11 2 -8.832314050943950e-01 -8.832314050510576e-01 4.33374e-11 2.80575e-10 3 1.658458342149162e-01 1.658458342282808e-01 1.33647e-11 1.64759e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311870237289e+00 -3.628311870186168e+00 5.11218e-11 1.41839e-10 2 -4.591922352379775e-01 -4.591922352594069e-01 2.14294e-11 3.03924e-10 3 -1.207589798044527e+00 -1.207589798060598e+00 1.60709e-11 3.75179e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700793924168e-01 6.858700794102298e-01 1.78130e-11 5.88968e-10 2 -5.153106640680629e-01 -5.153106641331037e-01 6.50408e-11 5.62348e-10 3 -2.258894168046437e+00 -2.258894168016278e+00 3.01594e-11 2.56421e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833937237838e-01 2.110833936347595e-01 8.90242e-11 4.30190e-10 2 -1.117054757952925e+00 -1.117054758023488e+00 7.05633e-11 2.96431e-10 3 -4.880986686415933e-01 -4.880986686293267e-01 1.22666e-11 3.30557e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911963438815e-01 3.431911963110958e-01 3.27857e-11 1.02238e-10 2 -2.569399848199392e+00 -2.569399848166438e+00 3.29541e-11 1.53027e-09 3 -7.952248793086802e-01 -7.952248792880610e-01 2.06193e-11 5.75070e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473813321422672e-02 5.473813327558651e-02 6.13598e-11 7.50021e-09 * 2 1.563464211448300e+00 1.563464211549311e+00 1.01010e-10 3.08455e-10 3 7.934802631890240e-01 7.934802630930697e-01 9.59542e-11 4.30942e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296227710182e+00 -3.464296227698080e+00 1.21019e-11 2.41703e-10 2 -3.424179763805477e+00 -3.424179763811199e+00 5.72165e-12 1.19032e-10 3 5.112569275362000e-02 5.112569271763272e-02 3.59873e-11 3.66258e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664868571794e+00 -1.408664868549291e+00 2.25036e-11 7.12364e-11 2 7.681547630367758e+00 7.681547630379659e+00 1.19007e-11 1.52430e-10 3 -4.728738609288344e+00 -4.728738609310578e+00 2.22338e-11 1.50411e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321639478736e+00 -3.218321639504406e+00 2.56701e-11 2.67615e-10 2 -4.704251417317991e+00 -4.704251417299543e+00 1.84484e-11 4.89378e-10 3 -1.919712300068316e+00 -1.919712300006247e+00 6.20684e-11 5.26688e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055346980078e+00 -2.993055346976663e+00 3.41460e-12 3.56994e-11 2 1.325975401226325e+00 1.325975401249105e+00 2.27796e-11 6.88170e-11 3 9.093391701767757e-01 9.093391701663582e-01 1.04174e-11 4.49003e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136086008497e+00 4.590136085976856e+00 3.16414e-11 5.44447e-10 2 -1.663281241978062e+00 -1.663281242013247e+00 3.51847e-11 5.20265e-09 * 3 -7.883992620333652e+00 -7.883992620280934e+00 5.27178e-11 4.94020e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639148260378e+00 1.546639148284782e+00 2.44043e-11 6.16638e-11 2 1.382080238482530e-01 1.382080238557420e-01 7.48893e-12 1.17310e-10 3 -1.453227625699374e+00 -1.453227625704399e+00 5.02420e-12 2.83340e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784953615403e+00 8.683784953656183e+00 4.07798e-11 4.97240e-10 2 -5.423129967584334e+00 -5.423129967568961e+00 1.53726e-11 4.54243e-10 3 -3.414020365718696e-01 -3.414020366355234e-01 6.36537e-11 4.01655e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095065224441e+00 -5.498095065214004e+00 1.04370e-11 1.79694e-10 2 1.051576874221785e+01 1.051576874230447e+01 8.66187e-11 8.10935e-10 3 6.363586992346232e+00 6.363586992311068e+00 3.51639e-11 1.09054e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011844567568e+00 -2.888011844566790e+00 7.78044e-13 3.13349e-11 2 -3.584056113560441e+00 -3.584056113557613e+00 2.82796e-12 9.98179e-10 3 -1.094685389439817e+00 -1.094685389385390e+00 5.44269e-11 1.61106e-08 * ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709217754617e+00 1.281709217688285e+00 6.63321e-11 3.76281e-10 2 2.089589244584773e+00 2.089589244501123e+00 8.36495e-11 4.74874e-10 3 -1.760938972461792e+00 -1.760938972509566e+00 4.77740e-11 3.39455e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561701727833e-01 7.049561700077323e-01 1.65051e-10 1.26717e-10 2 -2.849817364308621e+00 -2.849817364263389e+00 4.52327e-11 4.84583e-10 3 2.486429246392488e+00 2.486429246387603e+00 4.88543e-12 1.53013e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024485161280e+00 -2.087024485156936e+00 4.34408e-12 2.96097e-10 2 1.905507099197575e+00 1.905507099318834e+00 1.21259e-10 5.06043e-10 3 2.882481472440060e+00 2.882481472366223e+00 7.38374e-11 2.13777e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950419265577767e-01 8.950419265744980e-01 1.67213e-11 1.80105e-10 2 -4.380691683427155e+00 -4.380691683407482e+00 1.96723e-11 5.17534e-10 3 2.298247779319476e+00 2.298247779363215e+00 4.37392e-11 2.31993e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679963637309e+00 6.172679963608412e+00 2.88969e-11 1.52664e-10 2 2.886466150278788e+00 2.886466150275025e+00 3.76277e-12 6.87411e-10 3 3.606962580263052e+00 3.606962580247949e+00 1.51035e-11 2.20431e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359095471988e+00 -1.080359095529962e+00 5.79741e-11 3.85982e-10 2 4.007065522212708e-01 4.007065522097684e-01 1.15024e-11 1.07530e-10 3 -1.587128474382808e+00 -1.587128474291059e+00 9.17488e-11 5.32274e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909983231208e-01 2.741909982937535e-01 2.93673e-11 1.31372e-10 2 5.072927910943383e-01 5.072927911782833e-01 8.39450e-11 3.13842e-10 3 6.379951459816882e-01 6.379951459935250e-01 1.18369e-11 2.18723e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450094253463424e-01 1.450094253456683e-01 6.74100e-13 6.60135e-11 2 -1.320626123330087e+00 -1.320626123329089e+00 9.98313e-13 2.09909e-10 3 -1.732980176939414e+00 -1.732980176938621e+00 7.92921e-13 5.46104e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944217322042e+00 1.970944217281858e+00 4.01847e-11 1.21971e-09 2 2.387488411099212e+00 2.387488411103014e+00 3.80185e-12 2.64175e-11 3 -2.776032599080335e+00 -2.776032599064033e+00 1.63021e-11 2.45415e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179751047403e+00 -4.445179751067007e+00 1.96039e-11 1.56406e-09 * 2 7.159566356237588e-01 7.159566356464281e-01 2.26693e-11 9.51292e-10 3 2.367241190755745e+00 2.367241190760277e+00 4.53149e-12 3.32429e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705572942337e+00 -2.436705573030499e+00 8.81628e-11 1.26396e-10 2 2.496988806146537e-01 2.496988806094667e-01 5.18702e-12 2.10273e-10 3 4.099964366343430e+00 4.099964366290188e+00 5.32419e-11 3.70690e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263003963243019e-02 9.263003968184508e-02 4.94149e-11 1.17569e-09 2 -3.175489440176560e+00 -3.175489440171847e+00 4.71356e-12 2.00833e-09 * 3 3.241923769180135e-01 3.241923769098066e-01 8.20688e-12 3.45514e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266697808694e+00 3.282266697752148e+00 5.65468e-11 1.12901e-10 2 -5.810755344810068e-01 -5.810755344923734e-01 1.13666e-11 5.22737e-11 3 -2.973366236360493e-01 -2.973366236352757e-01 7.73548e-13 1.82284e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510236076805e-01 2.882510236022719e-01 5.40856e-12 6.55556e-10 2 9.345825319623818e-01 9.345825319613036e-01 1.07825e-12 4.48782e-09 * 3 -5.600674464499613e-01 -5.600674464603420e-01 1.03807e-11 3.90945e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571636198211e+00 2.131571636210841e+00 1.26308e-11 3.88594e-10 2 1.926003583747859e+00 1.926003583730776e+00 1.70832e-11 9.28631e-11 3 4.858901820718145e+00 4.858901820720079e+00 1.93356e-12 4.82886e-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 = ----------------------- = 7.03898e-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 1.675881964157409e+00 4.40359e-12 1.90570e-10 2 1.360798590229672e+00 1.360798590228721e+00 9.51017e-13 7.58564e-11 3 1.604798698022602e+00 1.604798698043583e+00 2.09808e-11 6.63367e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.492485264487929e-01 -3.492485264049980e-01 4.37949e-11 3.59862e-10 2 2.857342880448161e-01 2.857342880372690e-01 7.54707e-12 4.08274e-10 3 4.574589564640452e-01 4.574589564717934e-01 7.74819e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.238891793936419e+00 -1.238891793933193e+00 3.22609e-12 7.37093e-11 2 8.829557967589975e-01 8.829557967530524e-01 5.94513e-12 1.07668e-11 3 -8.167897809582270e-02 -8.167897809895737e-02 3.13467e-12 1.65181e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 7.519293216367696e-01 7.519293217085030e-01 7.17334e-11 1.42376e-10 2 6.113072142852167e-02 6.113072143448717e-02 5.96551e-12 9.63536e-10 3 -1.086392986020946e+00 -1.086392986021407e+00 4.61187e-13 9.42652e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.801891822834685e-01 2.801891822862821e-01 2.81358e-12 2.25009e-10 2 1.615623316471439e+00 1.615623316465418e+00 6.02074e-12 9.07814e-11 3 1.115192896435766e+00 1.115192896469217e+00 3.34506e-11 2.28431e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.466366407773065e-01 -2.466366407939518e-01 1.66453e-11 4.01229e-11 2 -1.209801991322360e+00 -1.209801991307035e+00 1.53249e-11 1.47346e-10 3 1.772709570937513e+00 1.772709570947809e+00 1.02960e-11 2.37744e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.552922469958079e+00 -1.552922469940334e+00 1.77449e-11 4.36238e-11 2 9.011374335259055e-01 9.011374335176517e-01 8.25373e-12 1.34459e-10 3 -3.895909373847539e-02 -3.895909372819956e-02 1.02758e-11 9.92062e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.758429023712840e+00 4.758429023724215e+00 1.13749e-11 1.16785e-10 2 -4.216868818908051e+00 -4.216868818902741e+00 5.31042e-12 1.27328e-09 3 -4.169167736692684e+00 -4.169167736692646e+00 3.73035e-14 2.27934e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.442608465720384e+00 1.442608465645335e+00 7.50486e-11 2.37363e-10 2 -5.510495965348164e-01 -5.510495965513541e-01 1.65377e-11 2.20483e-10 3 1.506939359097940e+00 1.506939359095688e+00 2.25175e-12 8.98868e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.381302068001429e-01 2.381302068392548e-01 3.91119e-11 2.24763e-10 2 -1.365555414419479e+00 -1.365555414350098e+00 6.93807e-11 2.12353e-10 3 1.703145400607922e+00 1.703145400720611e+00 1.12689e-10 6.81686e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -4.350903276013541e+00 -4.350903275852410e+00 1.61131e-10 4.19424e-11 2 2.670192737459336e+00 2.670192737529710e+00 7.03744e-11 1.53086e-10 3 -1.122837712298381e+00 -1.122837712258266e+00 4.01144e-11 8.10062e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.341481029037885e+00 1.341481029045482e+00 7.59770e-12 1.14771e-10 2 -1.724766125831897e+00 -1.724766125824706e+00 7.19136e-12 4.10894e-11 3 -8.765712860005137e-02 -8.765712860516656e-02 5.11519e-12 1.65158e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.072383253266534e-01 -8.072383253131623e-01 1.34911e-11 5.85823e-10 2 1.493323867356149e+00 1.493323867331236e+00 2.49134e-11 3.36482e-10 3 8.437614941255769e-01 8.437614941431986e-01 1.76217e-11 8.69997e-09 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.176938321482070e+00 -1.176938321393432e+00 8.86387e-11 1.94553e-10 2 -7.761887287838891e-01 -7.761887287643068e-01 1.95823e-11 2.57366e-10 3 8.597299841080377e-01 8.597299841444462e-01 3.64085e-11 1.09903e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.619817581845118e-01 3.619817581656804e-01 1.88314e-11 3.47783e-10 2 -1.822952128168272e+00 -1.822952128155481e+00 1.27911e-11 7.57031e-10 3 -3.659508352560601e+00 -3.659508352628431e+00 6.78297e-11 5.81813e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.514911443384102e-01 -1.514911443719021e-01 3.34919e-11 7.63415e-11 2 -1.287118530726006e+00 -1.287118530727280e+00 1.27409e-12 6.56995e-10 3 -3.627914181954872e-01 -3.627914182086994e-01 1.32122e-11 6.41429e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.297411288024991e+00 1.297411288018731e+00 6.26010e-12 5.62428e-11 2 6.884988119787353e-01 6.884988120202509e-01 4.15156e-11 1.15057e-10 3 1.104614394833754e-01 1.104614394755053e-01 7.87008e-12 1.75008e-09 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -4.530715045703851e+00 -4.530715045687729e+00 1.61222e-11 9.54275e-10 2 2.423652701521893e+00 2.423652701541092e+00 1.91998e-11 2.78078e-10 3 -1.778676534195279e+00 -1.778676534281588e+00 8.63083e-11 1.42686e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -4.403074998891197e+00 -4.403074998953557e+00 6.23608e-11 3.48331e-10 2 -3.914800182547807e+00 -3.914800182527991e+00 1.98153e-11 4.01965e-10 3 2.074364950748611e+00 2.074364950700990e+00 4.76210e-11 6.71498e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.281563298749016e+00 1.281563298606862e+00 1.42154e-10 2.41501e-10 2 -2.044167282148346e-01 -2.044167283063380e-01 9.15034e-11 1.90751e-10 3 -6.781478700291080e-01 -6.781478700285609e-01 5.47118e-13 4.40079e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.222147276883555e+00 -1.222147276898219e+00 1.46638e-11 7.98914e-11 2 -4.734782326419536e+00 -4.734782326401691e+00 1.78453e-11 3.23898e-10 3 -2.596173344063781e+00 -2.596173344066081e+00 2.29949e-12 8.78023e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 6.413877712752543e+00 6.413877712784272e+00 3.17293e-11 6.23990e-10 2 3.525931234348207e+00 3.525931234355892e+00 7.68496e-12 2.10502e-10 3 -4.586670116580362e+00 -4.586670116583669e+00 3.30669e-12 7.44494e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.591484594504429e-01 -1.591484594512435e-01 8.00610e-13 1.48322e-10 2 -1.081635808632803e+00 -1.081635808640774e+00 7.97118e-12 4.05141e-10 3 6.449837418616503e-01 6.449837418446566e-01 1.69937e-11 6.80288e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 1.622992360642122e+00 1.622992360701405e+00 5.92821e-11 2.45107e-08 * 2 6.185777364364064e+00 6.185777364342424e+00 2.16405e-11 9.15215e-11 3 6.054997817679242e+00 6.054997817711055e+00 3.18128e-11 7.12559e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.047694419258061e+00 1.047694419127872e+00 1.30189e-10 1.88410e-10 2 8.948127508183268e-01 8.948127507799919e-01 3.83349e-11 7.49155e-11 3 -3.586664375885802e-01 -3.586664376343412e-01 4.57610e-11 6.99327e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 1.184308535069356e+00 1.184308535064344e+00 5.01177e-12 2.49909e-10 2 -3.593125930256750e-01 -3.593125929699038e-01 5.57712e-11 8.08208e-11 3 -6.535083754691843e-01 -6.535083754428750e-01 2.63093e-11 4.20333e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.860958547950030e-01 -2.860958547505919e-01 4.44111e-11 3.36374e-10 2 -3.653989608030397e+00 -3.653989607816573e+00 2.13824e-10 1.18326e-09 3 -6.354509912633622e-01 -6.354509911605578e-01 1.02804e-10 3.68760e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.883427788248667e+00 -1.883427788243622e+00 5.04508e-12 1.00887e-10 2 6.369361352868528e-01 6.369361352639430e-01 2.29098e-11 9.17905e-10 3 -1.357375312492357e-01 -1.357375312357499e-01 1.34857e-11 4.09247e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -2.594366684500650e+00 -2.594366684570500e+00 6.98499e-11 6.47433e-11 2 -2.030755358669690e-01 -2.030755358228609e-01 4.41081e-11 6.16400e-10 3 3.015322033293764e+00 3.015322033293855e+00 9.10383e-14 7.53995e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 5.592773130191987e-01 5.592773130068414e-01 1.23573e-11 6.60426e-10 2 2.463435396914166e+00 2.463435396895552e+00 1.86144e-11 5.37878e-10 3 2.091855489647096e+00 2.091855489646296e+00 7.99805e-13 9.22622e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.334429957976087e+00 -1.334429957968633e+00 7.45359e-12 1.56399e-10 2 9.731692190599772e-03 9.731692205858617e-03 1.52588e-11 1.14787e-10 3 -7.802144344585221e-01 -7.802144344498912e-01 8.63087e-12 8.08808e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 2.029920685677628e+00 2.029920685724318e+00 4.66902e-11 1.93918e-10 2 1.006641278735110e+00 1.006641278757407e+00 2.22968e-11 1.20956e-10 3 -1.043482791413278e+00 -1.043482791405518e+00 7.75979e-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 1.061923607072710e+00 2.63072e-11 2.17271e-11 2 1.416536528640215e+00 1.416536528643853e+00 3.63798e-12 1.06146e-10 3 2.419395275907189e+00 2.419395275911096e+00 3.90754e-12 6.74505e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -4.008369401600713e-01 -4.008369401478019e-01 1.22694e-11 1.07290e-10 2 -8.446741696366957e-01 -8.446741696181091e-01 1.85866e-11 4.70684e-10 3 1.363147682489220e+00 1.363147682538013e+00 4.87932e-11 3.29696e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -9.591925205986579e+00 -9.591925205931963e+00 5.46159e-11 3.41650e-10 2 -3.370152615333308e+00 -3.370152615340757e+00 7.44915e-12 1.63018e-10 3 2.643249189144839e+00 2.643249189132632e+00 1.22071e-11 2.46485e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.059861843724109e+00 -5.059861843798260e+00 7.41514e-11 8.10605e-11 2 -3.276834131583862e+00 -3.276834131602699e+00 1.88378e-11 8.61800e-09 * 3 1.213223601242584e+00 1.213223601277417e+00 3.48335e-11 8.57074e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 5.793105900796649e+00 5.793105900726016e+00 7.06324e-11 3.96526e-10 2 2.471579210131113e-01 2.471579209995984e-01 1.35129e-11 1.60084e-10 3 -7.054794637582429e+00 -7.054794637553892e+00 2.85372e-11 2.20616e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -7.802718006273027e-01 -7.802718006272408e-01 6.19504e-14 2.67679e-10 2 -2.371988310230086e-02 -2.371988310347524e-02 1.17438e-12 3.65516e-09 * 3 -6.227750701616644e-01 -6.227750701294996e-01 3.21648e-11 4.21226e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.915258454639334e-01 4.915258454554075e-01 8.52585e-12 9.06724e-10 2 2.845279602518147e-01 2.845279602391598e-01 1.26549e-11 1.89698e-11 3 9.787703185335237e-01 9.787703186308954e-01 9.73717e-11 1.89329e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.218765047134915e+00 2.218765047210352e+00 7.54365e-11 1.29361e-08 * 2 3.036204916359793e+00 3.036204916282052e+00 7.77405e-11 2.46773e-10 3 -2.549994855288975e+00 -2.549994855148278e+00 1.40697e-10 2.34662e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 1.415865781354045e+00 1.415865781326397e+00 2.76477e-11 2.21133e-09 2 1.591380880101177e+00 1.591380880106616e+00 5.43920e-12 1.45235e-10 3 5.923043687260179e-01 5.923043687120558e-01 1.39621e-11 8.87201e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -8.739321847402063e-01 -8.739321847300896e-01 1.01167e-11 2.04514e-10 2 -2.412372523508940e+00 -2.412372523674882e+00 1.65941e-10 2.94173e-10 3 2.593334562346491e+00 2.593334562344537e+00 1.95399e-12 3.23867e-09 * ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.741608074241424e-01 -3.741608074069525e-01 1.71899e-11 7.06242e-10 2 4.670196820417952e+00 4.670196820240371e+00 1.77582e-10 5.16645e-10 3 -5.219870884045466e+00 -5.219870884035862e+00 9.60387e-12 1.10462e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.129691203354682e+00 -2.129691203335163e+00 1.95186e-11 4.65409e-10 2 -1.211203355124247e+00 -1.211203355175796e+00 5.15488e-11 9.85014e-11 3 -5.874886434323295e+00 -5.874886434291423e+00 3.18714e-11 2.95451e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 1.448232654873556e+00 1.448232654832781e+00 4.07749e-11 1.73056e-10 2 -2.130042647683239e-03 -2.130042603468197e-03 4.42150e-11 1.87247e-10 3 9.734957368764382e-01 9.734957368708396e-01 5.59863e-12 7.47217e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -4.719724738565848e-01 -4.719724738390038e-01 1.75810e-11 1.74892e-11 2 -2.379822913046603e-02 -2.379822905020934e-02 8.02567e-11 6.81468e-11 3 7.063081515168084e-01 7.063081514479079e-01 6.89004e-11 1.20385e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 4.655638939431488e+00 4.655638939398839e+00 3.26486e-11 2.79705e-11 2 -3.348121426106067e+00 -3.348121426094711e+00 1.13567e-11 1.71295e-10 3 -3.617444532032500e+00 -3.617444532030718e+00 1.78257e-12 2.89914e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -7.423042751232417e-01 -7.423042752271569e-01 1.03915e-10 5.22937e-10 2 2.773466852172568e+00 2.773466852188303e+00 1.57345e-11 2.33817e-10 3 -2.805802301778621e+00 -2.805802301760362e+00 1.82587e-11 5.02052e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.180636668386032e+00 -2.180636668379426e+00 6.60627e-12 1.35497e-09 2 5.072859588533247e-01 5.072859588236701e-01 2.96546e-11 3.18827e-11 3 -3.487757619497427e+00 -3.487757619466973e+00 3.04539e-11 7.62057e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 1.836692081227487e+00 1.836692081076587e+00 1.50900e-10 1.73647e-10 2 1.394508123012356e+00 1.394508122934642e+00 7.77141e-11 1.20403e-08 * 3 -1.589890796872195e+00 -1.589890796962365e+00 9.01701e-11 2.95323e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 2.514405583805610e+00 2.514405583815158e+00 9.54836e-12 1.20332e-09 2 -1.443640853375871e+00 -1.443640853344469e+00 3.14018e-11 4.27151e-10 3 1.734771259761945e+00 1.734771259793049e+00 3.11038e-11 9.94766e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.490045673900166e+00 -1.490045674045931e+00 1.45765e-10 2.92934e-10 2 1.561688629747617e+00 1.561688629753172e+00 5.55556e-12 3.73842e-09 * 3 -4.678343235305891e-01 -4.678343234669624e-01 6.36267e-11 8.54068e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.990045957828261e+00 2.990045957825030e+00 3.23164e-12 6.15046e-10 2 -1.412001585987981e+00 -1.412001586054814e+00 6.68328e-11 1.03803e-10 3 5.559555208163949e+00 5.559555208221764e+00 5.78151e-11 4.67840e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 8.660661085061997e-01 8.660661085162176e-01 1.00179e-11 1.15265e-09 2 -2.014006622779296e+00 -2.014006622832151e+00 5.28551e-11 4.69067e-10 3 7.156732681897923e-01 7.156732682260299e-01 3.62377e-11 7.78102e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.789775608501458e+00 -1.789775608681460e+00 1.80002e-10 2.14838e-10 2 2.376265064074211e+00 2.376265064058777e+00 1.54343e-11 3.45310e-10 3 -1.559530045105057e+00 -1.559530045133534e+00 2.84770e-11 6.17567e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -9.785337830246589e-01 -9.785337830181678e-01 6.49103e-12 2.08444e-10 2 -3.723407633442763e+00 -3.723407633441159e+00 1.60494e-12 1.53451e-08 * 3 1.190077456724116e+00 1.190077456699660e+00 2.44562e-11 3.86648e-09 * ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.138702012021534e+00 -1.138702012064535e+00 4.30014e-11 3.72953e-10 2 -3.688391927593491e+00 -3.688391927609572e+00 1.60814e-11 5.85596e-10 3 -2.326949882380080e+00 -2.326949882387476e+00 7.39631e-12 9.90981e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 7.493108664531689e-01 7.493108664396197e-01 1.35492e-11 8.42079e-11 2 6.970276768643092e-01 6.970276768844379e-01 2.01287e-11 3.89935e-10 3 6.490085637622348e+00 6.490085637697177e+00 7.48281e-11 2.94388e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 5.454093234383460e+00 5.454093234310629e+00 7.28315e-11 5.63592e-10 2 8.814899260179643e-02 8.814899261425503e-02 1.24586e-11 2.59818e-10 3 9.475295527260525e-01 9.475295527360696e-01 1.00171e-11 4.06457e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.151627930847147e+00 -2.151627930845669e+00 1.47882e-12 1.18076e-09 2 3.604494145697123e+00 3.604494145759623e+00 6.25002e-11 7.70862e-10 3 1.949437555323775e+00 1.949437555326717e+00 2.94209e-12 1.58324e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -2.428392538442857e+00 -2.428392538425502e+00 1.73550e-11 8.51577e-11 2 -2.468724872512317e+00 -2.468724872512269e+00 4.75175e-14 1.45098e-09 3 1.904659832811350e+00 1.904659832576546e+00 2.34804e-10 5.68017e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 2.033252566891991e+00 2.033252566866711e+00 2.52798e-11 8.74640e-09 * 2 2.450760879319944e+00 2.450760879327847e+00 7.90346e-12 1.48540e-09 3 6.525895096724220e-01 6.525895096903118e-01 1.78898e-11 1.56222e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 9.664778554123702e-01 9.664778553858127e-01 2.65575e-11 1.16732e-10 2 3.542911794205894e+00 3.542911794276561e+00 7.06670e-11 1.29868e-09 3 -2.934070807243723e-01 -2.934070806935804e-01 3.07919e-11 1.53522e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.912731080541384e+00 -1.912731080549843e+00 8.45857e-12 9.13019e-09 * 2 -9.793832714679126e-01 -9.793832714703894e-01 2.47680e-12 1.04249e-10 3 2.843330295543809e+00 2.843330295558085e+00 1.42761e-11 1.92043e-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.