!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 1.10671e-11 1.10298e-10 2 1.319831826400909e+00 1.319831826394857e+00 6.05183e-12 2.10776e-10 3 1.328900853730179e+00 1.328900853719571e+00 1.06082e-11 1.02236e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183345020174e-01 1.492183345100956e-01 8.07823e-12 1.67503e-10 2 1.026998445884790e-01 1.026998446215088e-01 3.30297e-11 8.04284e-11 3 -2.288644397149875e+00 -2.288644397166733e+00 1.68581e-11 1.57717e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196704790096e+00 -1.448196704773935e+00 1.61606e-11 9.36127e-11 2 -8.832314050943950e-01 -8.832314050510576e-01 4.33374e-11 2.80576e-10 3 1.658458342149162e-01 1.658458342282808e-01 1.33646e-11 1.64759e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311870237289e+00 -3.628311870186167e+00 5.11227e-11 1.41839e-10 2 -4.591922352379775e-01 -4.591922352594068e-01 2.14293e-11 3.03924e-10 3 -1.207589798044527e+00 -1.207589798060598e+00 1.60705e-11 3.75180e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700793924168e-01 6.858700794102297e-01 1.78129e-11 5.88967e-10 2 -5.153106640680629e-01 -5.153106641331036e-01 6.50406e-11 5.62349e-10 3 -2.258894168046437e+00 -2.258894168016279e+00 3.01585e-11 2.56419e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833937237838e-01 2.110833936347595e-01 8.90243e-11 4.30190e-10 2 -1.117054757952925e+00 -1.117054758023488e+00 7.05633e-11 2.96431e-10 3 -4.880986686415933e-01 -4.880986686293266e-01 1.22667e-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 -7.952248792880607e-01 2.06195e-11 5.75071e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473813321422672e-02 5.473813327558651e-02 6.13598e-11 7.50021e-09 * 2 1.563464211448300e+00 1.563464211549310e+00 1.01010e-10 3.08455e-10 3 7.934802631890240e-01 7.934802630930695e-01 9.59545e-11 4.30942e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296227710182e+00 -3.464296227698080e+00 1.21019e-11 2.41703e-10 2 -3.424179763805477e+00 -3.424179763811198e+00 5.72120e-12 1.19033e-10 3 5.112569275362000e-02 5.112569271763271e-02 3.59873e-11 3.66258e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664868571794e+00 -1.408664868549291e+00 2.25036e-11 7.12359e-11 2 7.681547630367758e+00 7.681547630379659e+00 1.19007e-11 1.52427e-10 3 -4.728738609288344e+00 -4.728738609310578e+00 2.22338e-11 1.50411e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321639478736e+00 -3.218321639504405e+00 2.56692e-11 2.67615e-10 2 -4.704251417317991e+00 -4.704251417299543e+00 1.84484e-11 4.89378e-10 3 -1.919712300068316e+00 -1.919712300006247e+00 6.20688e-11 5.26689e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055346980078e+00 -2.993055346976662e+00 3.41549e-12 3.56977e-11 2 1.325975401226325e+00 1.325975401249105e+00 2.27791e-11 6.88170e-11 3 9.093391701767757e-01 9.093391701663580e-01 1.04177e-11 4.49003e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136086008497e+00 4.590136085976855e+00 3.16422e-11 5.44446e-10 2 -1.663281241978062e+00 -1.663281242013247e+00 3.51847e-11 5.20265e-09 * 3 -7.883992620333652e+00 -7.883992620280933e+00 5.27187e-11 4.94028e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639148260378e+00 1.546639148284782e+00 2.44045e-11 6.16645e-11 2 1.382080238482530e-01 1.382080238557419e-01 7.48890e-12 1.17310e-10 3 -1.453227625699374e+00 -1.453227625704398e+00 5.02376e-12 2.83336e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784953615403e+00 8.683784953656184e+00 4.07816e-11 4.97238e-10 2 -5.423129967584334e+00 -5.423129967568960e+00 1.53735e-11 4.54247e-10 3 -3.414020365718696e-01 -3.414020366355233e-01 6.36536e-11 4.01655e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095065224441e+00 -5.498095065213999e+00 1.04423e-11 1.79689e-10 2 1.051576874221785e+01 1.051576874230447e+01 8.66169e-11 8.10934e-10 3 6.363586992346232e+00 6.363586992311066e+00 3.51656e-11 1.09054e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011844567568e+00 -2.888011844566789e+00 7.78932e-13 3.13340e-11 2 -3.584056113560441e+00 -3.584056113557613e+00 2.82885e-12 9.98177e-10 3 -1.094685389439817e+00 -1.094685389385390e+00 5.44269e-11 1.61106e-08 * ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709217754617e+00 1.281709217688285e+00 6.63318e-11 3.76281e-10 2 2.089589244584773e+00 2.089589244501123e+00 8.36495e-11 4.74874e-10 3 -1.760938972461792e+00 -1.760938972509566e+00 4.77736e-11 3.39456e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561701727833e-01 7.049561700077321e-01 1.65051e-10 1.26718e-10 2 -2.849817364308621e+00 -2.849817364263389e+00 4.52327e-11 4.84579e-10 3 2.486429246392488e+00 2.486429246387602e+00 4.88631e-12 1.53013e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024485161280e+00 -2.087024485156935e+00 4.34452e-12 2.96098e-10 2 1.905507099197575e+00 1.905507099318834e+00 1.21259e-10 5.06043e-10 3 2.882481472440060e+00 2.882481472366222e+00 7.38383e-11 2.13775e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950419265577767e-01 8.950419265744979e-01 1.67212e-11 1.80104e-10 2 -4.380691683427155e+00 -4.380691683407482e+00 1.96723e-11 5.17538e-10 3 2.298247779319476e+00 2.298247779363214e+00 4.37388e-11 2.31991e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679963637309e+00 6.172679963608412e+00 2.88969e-11 1.52662e-10 2 2.886466150278788e+00 2.886466150275025e+00 3.76277e-12 6.87407e-10 3 3.606962580263052e+00 3.606962580247948e+00 1.51039e-11 2.20433e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359095471988e+00 -1.080359095529962e+00 5.79738e-11 3.85983e-10 2 4.007065522212708e-01 4.007065522097683e-01 1.15025e-11 1.07530e-10 3 -1.587128474382808e+00 -1.587128474291059e+00 9.17488e-11 5.32274e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909983231208e-01 2.741909982937534e-01 2.93674e-11 1.31372e-10 2 5.072927910943383e-01 5.072927911782834e-01 8.39451e-11 3.13842e-10 3 6.379951459816882e-01 6.379951459935250e-01 1.18369e-11 2.18723e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450094253463424e-01 1.450094253456682e-01 6.74155e-13 6.60135e-11 2 -1.320626123330087e+00 -1.320626123329088e+00 9.98535e-13 2.09910e-10 3 -1.732980176939414e+00 -1.732980176938620e+00 7.93365e-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 3.80140e-12 2.64180e-11 3 -2.776032599080335e+00 -2.776032599064033e+00 1.63025e-11 2.45414e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179751047403e+00 -4.445179751067006e+00 1.96030e-11 1.56406e-09 * 2 7.159566356237588e-01 7.159566356464282e-01 2.26694e-11 9.51292e-10 3 2.367241190755745e+00 2.367241190760276e+00 4.53015e-12 3.32430e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705572942337e+00 -2.436705573030499e+00 8.81624e-11 1.26393e-10 2 2.496988806146537e-01 2.496988806094667e-01 5.18702e-12 2.10273e-10 3 4.099964366343430e+00 4.099964366290187e+00 5.32427e-11 3.70686e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263003963243019e-02 9.263003968184505e-02 4.94149e-11 1.17569e-09 2 -3.175489440176560e+00 -3.175489440171847e+00 4.71356e-12 2.00833e-09 * 3 3.241923769180135e-01 3.241923769098065e-01 8.20699e-12 3.45514e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266697808694e+00 3.282266697752147e+00 5.65472e-11 1.12901e-10 2 -5.810755344810068e-01 -5.810755344923734e-01 1.13666e-11 5.22742e-11 3 -2.973366236360493e-01 -2.973366236352746e-01 7.74658e-13 1.82283e-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 -5.600674464603419e-01 1.03806e-11 3.90944e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571636198211e+00 2.131571636210841e+00 1.26308e-11 3.88594e-10 2 1.926003583747859e+00 1.926003583730776e+00 1.70830e-11 9.28619e-11 3 4.858901820718145e+00 4.858901820720084e+00 1.93889e-12 4.82893e-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 1.90572e-10 2 1.360798590229672e+00 1.360798590228721e+00 9.51461e-13 7.58547e-11 3 1.604798698022602e+00 1.604798698043583e+00 2.09808e-11 6.63372e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.492485264487929e-01 -3.492485264049981e-01 4.37948e-11 3.59861e-10 2 2.857342880448161e-01 2.857342880372690e-01 7.54707e-12 4.08274e-10 3 4.574589564640452e-01 4.574589564717932e-01 7.74808e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.238891793936419e+00 -1.238891793933193e+00 3.22631e-12 7.37099e-11 2 8.829557967589975e-01 8.829557967530521e-01 5.94536e-12 1.07664e-11 3 -8.167897809582270e-02 -8.167897809895736e-02 3.13466e-12 1.65181e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 7.519293216367696e-01 7.519293217085028e-01 7.17332e-11 1.42376e-10 2 6.113072142852167e-02 6.113072143448717e-02 5.96551e-12 9.63536e-10 3 -1.086392986020946e+00 -1.086392986021407e+00 4.60965e-13 9.42653e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.801891822834685e-01 2.801891822862821e-01 2.81358e-12 2.25009e-10 2 1.615623316471439e+00 1.615623316465419e+00 6.02052e-12 9.07825e-11 3 1.115192896435766e+00 1.115192896469217e+00 3.34501e-11 2.28432e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.466366407773065e-01 -2.466366407939518e-01 1.66453e-11 4.01229e-11 2 -1.209801991322360e+00 -1.209801991307035e+00 1.53244e-11 1.47346e-10 3 1.772709570937513e+00 1.772709570947808e+00 1.02955e-11 2.37744e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.552922469958079e+00 -1.552922469940334e+00 1.77454e-11 4.36238e-11 2 9.011374335259055e-01 9.011374335176515e-01 8.25395e-12 1.34459e-10 3 -3.895909373847539e-02 -3.895909372819956e-02 1.02758e-11 9.92062e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.758429023712840e+00 4.758429023724213e+00 1.13731e-11 1.16785e-10 2 -4.216868818908051e+00 -4.216868818902739e+00 5.31220e-12 1.27328e-09 3 -4.169167736692684e+00 -4.169167736692646e+00 3.73035e-14 2.27934e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.442608465720384e+00 1.442608465645336e+00 7.50475e-11 2.37363e-10 2 -5.510495965348164e-01 -5.510495965513540e-01 1.65375e-11 2.20483e-10 3 1.506939359097940e+00 1.506939359095688e+00 2.25198e-12 8.98870e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.381302068001429e-01 2.381302068392548e-01 3.91119e-11 2.24763e-10 2 -1.365555414419479e+00 -1.365555414350099e+00 6.93798e-11 2.12351e-10 3 1.703145400607922e+00 1.703145400720611e+00 1.12689e-10 6.81686e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -4.350903276013541e+00 -4.350903275852408e+00 1.61132e-10 4.19424e-11 2 2.670192737459336e+00 2.670192737529710e+00 7.03739e-11 1.53087e-10 3 -1.122837712298381e+00 -1.122837712258266e+00 4.01146e-11 8.10063e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.341481029037885e+00 1.341481029045482e+00 7.59703e-12 1.14771e-10 2 -1.724766125831897e+00 -1.724766125824705e+00 7.19180e-12 4.10894e-11 3 -8.765712860005137e-02 -8.765712860516653e-02 5.11516e-12 1.65158e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.072383253266534e-01 -8.072383253131621e-01 1.34913e-11 5.85823e-10 2 1.493323867356149e+00 1.493323867331235e+00 2.49138e-11 3.36482e-10 3 8.437614941255769e-01 8.437614941431986e-01 1.76217e-11 8.69997e-09 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.176938321482070e+00 -1.176938321393431e+00 8.86389e-11 1.94553e-10 2 -7.761887287838891e-01 -7.761887287643070e-01 1.95821e-11 2.57367e-10 3 8.597299841080377e-01 8.597299841444460e-01 3.64083e-11 1.09903e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.619817581845118e-01 3.619817581656803e-01 1.88315e-11 3.47783e-10 2 -1.822952128168272e+00 -1.822952128155481e+00 1.27915e-11 7.57031e-10 3 -3.659508352560601e+00 -3.659508352628430e+00 6.78289e-11 5.81813e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.514911443384102e-01 -1.514911443719021e-01 3.34919e-11 7.63415e-11 2 -1.287118530726006e+00 -1.287118530727279e+00 1.27387e-12 6.56996e-10 3 -3.627914181954872e-01 -3.627914182086993e-01 1.32121e-11 6.41429e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.297411288024991e+00 1.297411288018731e+00 6.26033e-12 5.62439e-11 2 6.884988119787353e-01 6.884988120202508e-01 4.15155e-11 1.15058e-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 9.54278e-10 2 2.423652701521893e+00 2.423652701541093e+00 1.92002e-11 2.78081e-10 3 -1.778676534195279e+00 -1.778676534281588e+00 8.63081e-11 1.42686e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -4.403074998891197e+00 -4.403074998953557e+00 6.23608e-11 3.48326e-10 2 -3.914800182547807e+00 -3.914800182527991e+00 1.98153e-11 4.01963e-10 3 2.074364950748611e+00 2.074364950700990e+00 4.76210e-11 6.71496e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.281563298749016e+00 1.281563298606862e+00 1.42154e-10 2.41501e-10 2 -2.044167282148346e-01 -2.044167283063379e-01 9.15033e-11 1.90751e-10 3 -6.781478700291080e-01 -6.781478700285609e-01 5.47118e-13 4.40078e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.222147276883555e+00 -1.222147276898218e+00 1.46634e-11 7.98923e-11 2 -4.734782326419536e+00 -4.734782326401689e+00 1.78471e-11 3.23898e-10 3 -2.596173344063781e+00 -2.596173344066081e+00 2.29949e-12 8.78026e-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 2.10501e-10 3 -4.586670116580362e+00 -4.586670116583668e+00 3.30580e-12 7.44493e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.591484594504429e-01 -1.591484594512435e-01 8.00582e-13 1.48322e-10 2 -1.081635808632803e+00 -1.081635808640774e+00 7.97074e-12 4.05141e-10 3 6.449837418616503e-01 6.449837418446568e-01 1.69935e-11 6.80290e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 1.622992360642122e+00 1.622992360701405e+00 5.92821e-11 2.45107e-08 * 2 6.185777364364064e+00 6.185777364342422e+00 2.16422e-11 9.15250e-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 1.88409e-10 2 8.948127508183268e-01 8.948127507799917e-01 3.83351e-11 7.49155e-11 3 -3.586664375885802e-01 -3.586664376343411e-01 4.57608e-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 5.57713e-11 8.08203e-11 3 -6.535083754691843e-01 -6.535083754428750e-01 2.63093e-11 4.20333e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.860958547950030e-01 -2.860958547505918e-01 4.44111e-11 3.36375e-10 2 -3.653989608030397e+00 -3.653989607816573e+00 2.13824e-10 1.18326e-09 3 -6.354509912633622e-01 -6.354509911605576e-01 1.02805e-10 3.68760e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.883427788248667e+00 -1.883427788243621e+00 5.04552e-12 1.00887e-10 2 6.369361352868528e-01 6.369361352639428e-01 2.29100e-11 9.17904e-10 3 -1.357375312492357e-01 -1.357375312357499e-01 1.34858e-11 4.09247e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -2.594366684500650e+00 -2.594366684570499e+00 6.98490e-11 6.47433e-11 2 -2.030755358669690e-01 -2.030755358228609e-01 4.41082e-11 6.16400e-10 3 3.015322033293764e+00 3.015322033293854e+00 9.05942e-14 7.53992e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 5.592773130191987e-01 5.592773130068414e-01 1.23573e-11 6.60425e-10 2 2.463435396914166e+00 2.463435396895551e+00 1.86149e-11 5.37876e-10 3 2.091855489647096e+00 2.091855489646296e+00 7.99805e-13 9.22649e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.334429957976087e+00 -1.334429957968633e+00 7.45382e-12 1.56398e-10 2 9.731692190599772e-03 9.731692205858613e-03 1.52588e-11 1.14787e-10 3 -7.802144344585221e-01 -7.802144344498911e-01 8.63098e-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 2.22971e-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 2.17275e-11 2 1.416536528640215e+00 1.416536528643853e+00 3.63820e-12 1.06145e-10 3 2.419395275907189e+00 2.419395275911096e+00 3.90710e-12 6.74545e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -4.008369401600713e-01 -4.008369401478019e-01 1.22694e-11 1.07290e-10 2 -8.446741696366957e-01 -8.446741696181089e-01 1.85868e-11 4.70684e-10 3 1.363147682489220e+00 1.363147682538012e+00 4.87925e-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 7.44826e-12 1.63018e-10 3 2.643249189144839e+00 2.643249189132631e+00 1.22080e-11 2.46486e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.059861843724109e+00 -5.059861843798259e+00 7.41496e-11 8.10605e-11 2 -3.276834131583862e+00 -3.276834131602699e+00 1.88378e-11 8.61800e-09 * 3 1.213223601242584e+00 1.213223601277417e+00 3.48332e-11 8.57068e-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 -7.054794637553895e+00 2.85336e-11 2.20625e-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 -6.227750701294995e-01 3.21649e-11 4.21225e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.915258454639334e-01 4.915258454554074e-01 8.52596e-12 9.06724e-10 2 2.845279602518147e-01 2.845279602391597e-01 1.26550e-11 1.89701e-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 3.036204916282053e+00 7.77400e-11 2.46772e-10 3 -2.549994855288975e+00 -2.549994855148277e+00 1.40698e-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 5.43876e-12 1.45234e-10 3 5.923043687260179e-01 5.923043687120556e-01 1.39623e-11 8.87201e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -8.739321847402063e-01 -8.739321847300893e-01 1.01170e-11 2.04514e-10 2 -2.412372523508940e+00 -2.412372523674881e+00 1.65941e-10 2.94175e-10 3 2.593334562346491e+00 2.593334562344537e+00 1.95399e-12 3.23867e-09 * ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.741608074241424e-01 -3.741608074069524e-01 1.71900e-11 7.06242e-10 2 4.670196820417952e+00 4.670196820240368e+00 1.77584e-10 5.16644e-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 -5.874886434291422e+00 3.18732e-11 2.95454e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 1.448232654873556e+00 1.448232654832781e+00 4.07754e-11 1.73055e-10 2 -2.130042647683239e-03 -2.130042603468197e-03 4.42150e-11 1.87247e-10 3 9.734957368764382e-01 9.734957368708387e-01 5.59952e-12 7.47226e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -4.719724738565848e-01 -4.719724738390036e-01 1.75812e-11 1.74892e-11 2 -2.379822913046603e-02 -2.379822905020933e-02 8.02567e-11 6.81468e-11 3 7.063081515168084e-01 7.063081514479078e-01 6.89006e-11 1.20386e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 4.655638939431488e+00 4.655638939398838e+00 3.26494e-11 2.79732e-11 2 -3.348121426106067e+00 -3.348121426094711e+00 1.13567e-11 1.71295e-10 3 -3.617444532032500e+00 -3.617444532030717e+00 1.78346e-12 2.89914e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -7.423042751232417e-01 -7.423042752271567e-01 1.03915e-10 5.22937e-10 2 2.773466852172568e+00 2.773466852188302e+00 1.57341e-11 2.33816e-10 3 -2.805802301778621e+00 -2.805802301760362e+00 1.82592e-11 5.02030e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.180636668386032e+00 -2.180636668379426e+00 6.60627e-12 1.35497e-09 2 5.072859588533247e-01 5.072859588236699e-01 2.96548e-11 3.18823e-11 3 -3.487757619497427e+00 -3.487757619466972e+00 3.04547e-11 7.62057e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 1.836692081227487e+00 1.836692081076586e+00 1.50900e-10 1.73647e-10 2 1.394508123012356e+00 1.394508122934642e+00 7.77141e-11 1.20403e-08 * 3 -1.589890796872195e+00 -1.589890796962364e+00 9.01696e-11 2.95324e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 2.514405583805610e+00 2.514405583815159e+00 9.54881e-12 1.20332e-09 2 -1.443640853375871e+00 -1.443640853344469e+00 3.14022e-11 4.27152e-10 3 1.734771259761945e+00 1.734771259793049e+00 3.11038e-11 9.94771e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.490045673900166e+00 -1.490045674045931e+00 1.45764e-10 2.92934e-10 2 1.561688629747617e+00 1.561688629753172e+00 5.55556e-12 3.73842e-09 * 3 -4.678343235305891e-01 -4.678343234669625e-01 6.36266e-11 8.54069e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.990045957828261e+00 2.990045957825029e+00 3.23208e-12 6.15045e-10 2 -1.412001585987981e+00 -1.412001586054814e+00 6.68328e-11 1.03803e-10 3 5.559555208163949e+00 5.559555208221762e+00 5.78133e-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 4.69068e-10 3 7.156732681897923e-01 7.156732682260297e-01 3.62375e-11 7.78102e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.789775608501458e+00 -1.789775608681460e+00 1.80002e-10 2.14839e-10 2 2.376265064074211e+00 2.376265064058776e+00 1.54352e-11 3.45310e-10 3 -1.559530045105057e+00 -1.559530045133534e+00 2.84766e-11 6.17567e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -9.785337830246589e-01 -9.785337830181678e-01 6.49103e-12 2.08445e-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 4.30012e-11 3.72952e-10 2 -3.688391927593491e+00 -3.688391927609572e+00 1.60814e-11 5.85596e-10 3 -2.326949882380080e+00 -2.326949882387476e+00 7.39631e-12 9.90985e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 7.493108664531689e-01 7.493108664396195e-01 1.35494e-11 8.42079e-11 2 6.970276768643092e-01 6.970276768844376e-01 2.01283e-11 3.89936e-10 3 6.490085637622348e+00 6.490085637697175e+00 7.48264e-11 2.94388e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 5.454093234383460e+00 5.454093234310627e+00 7.28333e-11 5.63590e-10 2 8.814899260179643e-02 8.814899261425500e-02 1.24586e-11 2.59818e-10 3 9.475295527260525e-01 9.475295527360694e-01 1.00169e-11 4.06457e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.151627930847147e+00 -2.151627930845668e+00 1.47971e-12 1.18076e-09 2 3.604494145697123e+00 3.604494145759622e+00 6.24993e-11 7.70862e-10 3 1.949437555323775e+00 1.949437555326717e+00 2.94209e-12 1.58324e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -2.428392538442857e+00 -2.428392538425501e+00 1.73555e-11 8.51599e-11 2 -2.468724872512317e+00 -2.468724872512269e+00 4.79616e-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 6.525895096903116e-01 1.78896e-11 1.56222e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 9.664778554123702e-01 9.664778553858124e-01 2.65578e-11 1.16732e-10 2 3.542911794205894e+00 3.542911794276560e+00 7.06661e-11 1.29868e-09 3 -2.934070807243723e-01 -2.934070806935803e-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 1.92041e-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.