!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 Supported species : Al Sm random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.04092597961 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.516434886037375e-01 2.516434885922422e-01 1.14953e-11 4.44962e-10 2 7.072530020068293e-02 7.072530018457863e-02 1.61043e-11 7.66836e-11 3 -1.055776391409466e-01 -1.055776391660471e-01 2.51004e-11 2.74034e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.002558337796034e-01 -3.002558337162190e-01 6.33844e-11 9.29664e-09 * 2 6.164303708844946e-01 6.164303708116790e-01 7.28156e-11 3.87678e-10 3 5.562880226649104e-01 5.562880226118068e-01 5.31036e-11 2.25858e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.027220062864458e-01 2.027220062497656e-01 3.66802e-11 3.54459e-10 2 5.700587158318705e-01 5.700587158134928e-01 1.83777e-11 1.65853e-10 3 6.902250455504564e-01 6.902250457195988e-01 1.69142e-10 3.28223e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 6.436156674155924e-01 6.436156674436355e-01 2.80431e-11 2.52139e-10 2 2.372825055852580e-01 2.372825055240111e-01 6.12469e-11 4.84268e-10 3 5.935187680426626e-01 5.935187681272429e-01 8.45803e-11 4.01043e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.527320358349300e-01 3.527320357774344e-01 5.74956e-11 1.26607e-10 2 2.216645727685803e-01 2.216645727595930e-01 8.98731e-12 1.60510e-10 3 2.921280516573587e-01 2.921280516028856e-01 5.44731e-11 9.34741e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.268235752599265e-01 -6.268235752116885e-01 4.82380e-11 3.43616e-11 2 3.668911137818331e-01 3.668911138292563e-01 4.74232e-11 1.23987e-10 3 5.574160833291092e-01 5.574160833159373e-01 1.31719e-11 2.58403e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.088672272481477e-01 2.088672272323872e-01 1.57605e-11 2.58936e-10 2 -1.354350692944402e+00 -1.354350693007609e+00 6.32072e-11 1.65052e-10 3 -1.640003471577943e+00 -1.640003471574846e+00 3.09663e-12 2.80050e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.310125052317728e+00 -1.310125052406917e+00 8.91887e-11 1.67943e-10 2 -9.315750660532316e-01 -9.315750659052765e-01 1.47955e-10 3.14602e-10 3 -2.598007490668510e-01 -2.598007493283347e-01 2.61484e-10 9.55459e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.983546982980235e-02 4.983546974196986e-02 8.78325e-11 4.57075e-10 2 -1.435843294007942e+00 -1.435843293660942e+00 3.47000e-10 2.79246e-10 3 -1.138937391702490e+00 -1.138937391712230e+00 9.73954e-12 1.60996e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.517789307487899e-01 -6.517789306072468e-01 1.41543e-10 3.85878e-10 2 7.979222104009244e-01 7.979222103831632e-01 1.77611e-11 2.94275e-10 3 -1.021676326896711e+00 -1.021676326843328e+00 5.33833e-11 2.49746e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.338906403157985e-01 -1.338906403001706e-01 1.56278e-11 2.57160e-10 2 -1.386329012538670e+00 -1.386329012493188e+00 4.54823e-11 3.46397e-10 3 9.958264401747025e-01 9.958264402802867e-01 1.05584e-10 5.71426e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 1.648781045575386e-01 1.648781045208499e-01 3.66887e-11 2.20677e-10 2 1.331084125384094e+00 1.331084125376931e+00 7.16271e-12 2.64421e-10 3 9.757757072171779e-01 9.757757072125769e-01 4.60099e-12 5.56808e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.180888936214967e-01 -7.180888936126266e-01 8.87013e-12 2.45809e-10 2 -1.572018723212788e+00 -1.572018723240256e+00 2.74685e-11 6.10016e-10 3 -2.044923295426840e+00 -2.044923295343103e+00 8.37370e-11 4.06343e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.010639471088438e-01 1.010639471334677e-01 2.46239e-11 6.30833e-11 2 4.732253211935878e-01 4.732253211649086e-01 2.86793e-11 4.39235e-09 * 3 -1.012298704778115e-01 -1.012298705605112e-01 8.26997e-11 1.32490e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.923383224689018e+00 1.923383224691086e+00 2.06790e-12 5.00835e-10 2 -4.962945285430616e-01 -4.962945285172068e-01 2.58548e-11 5.39144e-10 3 1.200986196884920e+00 1.200986196903524e+00 1.86042e-11 1.17711e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.311053909792922e-01 7.311053910777027e-01 9.84105e-11 4.34509e-10 2 1.495961189967119e+00 1.495961189909849e+00 5.72704e-11 4.77972e-10 3 9.854260733024351e-01 9.854260734453114e-01 1.42876e-10 1.09897e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.790184836723164e-01 3.790184836698354e-01 2.48096e-12 5.60089e-11 2 2.942505360860321e-01 2.942505360506635e-01 3.53686e-11 1.49891e-11 3 -3.278208910320689e-01 -3.278208910122973e-01 1.97715e-11 2.34769e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.062764410794575e-01 5.062764411893521e-01 1.09895e-10 1.55234e-10 2 4.121255818490889e-01 4.121255817731554e-01 7.59334e-11 4.65288e-10 3 -6.951637239240233e-01 -6.951637237946509e-01 1.29372e-10 5.14372e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.230224785574242e-01 3.230224785566159e-01 8.08242e-13 3.51192e-11 2 2.934234904525939e-01 2.934234904342725e-01 1.83214e-11 1.12689e-10 3 -4.299813839511988e-01 -4.299813838686424e-01 8.25564e-11 7.80328e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.563196402582389e-01 3.563196402931211e-01 3.48823e-11 1.03780e-10 2 4.599314180510889e-01 4.599314180845080e-01 3.34190e-11 1.42957e-11 3 -3.220753963724964e-01 -3.220753964267288e-01 5.42324e-11 8.64900e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.030500235844768e+00 -1.030500235674529e+00 1.70239e-10 6.04924e-09 * 2 2.727333714138176e-01 2.727333714294984e-01 1.56808e-11 3.10891e-10 3 4.182443661757344e-01 4.182443661710059e-01 4.72850e-12 2.30563e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.283969854129177e-01 1.283969856384787e-01 2.25561e-10 3.74978e-10 2 1.756417935057626e+00 1.756417935009298e+00 4.83280e-11 7.86067e-11 3 1.522861094849786e+00 1.522861094895545e+00 4.57598e-11 8.36371e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.438679823680318e-01 -4.438679825531018e-01 1.85070e-10 6.24871e-10 2 3.880477631017777e-01 3.880477631032022e-01 1.42447e-12 5.43551e-10 3 -3.460709040574340e-01 -3.460709040182606e-01 3.91734e-11 3.03170e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -8.165924742316163e-02 -8.165924744588951e-02 2.27279e-11 1.33453e-10 2 2.061879612841526e-01 2.061879613206138e-01 3.64613e-11 5.45188e-11 3 -6.555019994449977e-01 -6.555019995206036e-01 7.56060e-11 1.01393e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -4.192700515817216e-01 -4.192700515689218e-01 1.27998e-11 5.71743e-10 2 -8.553573641882992e-01 -8.553573642551819e-01 6.68827e-11 1.60502e-10 3 3.742386082826549e-01 3.742386082677351e-01 1.49197e-11 9.96466e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.145932229823877e-01 -7.145932228283178e-01 1.54070e-10 3.24410e-10 2 1.063153065120290e+00 1.063153065244392e+00 1.24102e-10 3.64758e-10 3 -1.388097735986242e+00 -1.388097735877881e+00 1.08362e-10 2.11308e-09 * ----------------------------------------------------------------------------------------------------- 27 Al 1 8.083992172678027e-01 8.083992172672456e-01 5.57110e-13 5.56837e-10 2 -2.650199292807594e+00 -2.650199292879439e+00 7.18452e-11 1.02955e-09 3 7.925120944887583e-01 7.925120945063031e-01 1.75449e-11 4.27444e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -7.334950037232576e-01 -7.334950037016548e-01 2.16028e-11 1.19218e-10 2 6.850054747354384e-01 6.850054747237795e-01 1.16589e-11 1.86244e-10 3 -2.354749848740256e-01 -2.354749849356171e-01 6.15915e-11 2.94916e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.206188917120404e-01 -3.206188916599935e-01 5.20470e-11 1.96339e-10 2 -9.109357742069237e-01 -9.109357741199394e-01 8.69843e-11 2.75395e-10 3 5.995240829674394e-01 5.995240829739770e-01 6.53755e-12 3.71995e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.235539196241702e-01 -4.235539196077294e-01 1.64408e-11 3.86659e-11 2 1.155265048960041e-02 1.155265047961652e-02 9.98389e-12 9.43521e-11 3 -4.318185590413349e-01 -4.318185590789943e-01 3.76594e-11 2.02903e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.570489797696519e-01 1.570489798476859e-01 7.80341e-11 4.40923e-10 2 -9.032474022788649e-01 -9.032474023683607e-01 8.94957e-11 2.27336e-11 3 4.686050442853901e-02 4.686050429458748e-02 1.33952e-10 8.67323e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.201926927317245e-01 6.201926927148419e-01 1.68826e-11 7.10607e-10 2 4.720764771418240e-01 4.720764770898437e-01 5.19803e-11 3.71600e-10 3 5.423231829567711e-01 5.423231829371482e-01 1.96229e-11 2.16718e-09 * ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 2.85852e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sm | a0 = 5.25866985321 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 9.378159376068933e-02 9.378159377892839e-02 1.82391e-11 3.61413e-10 2 8.976551408000935e-02 8.976551424474373e-02 1.64734e-10 1.40237e-09 3 -9.980211898513171e-02 -9.980211901195923e-02 2.68275e-11 7.54254e-10 ----------------------------------------------------------------------------------------------------- 2 Sm 1 -5.321063624587060e-01 -5.321063626339737e-01 1.75268e-10 3.60854e-10 2 2.863450476811722e-01 2.863450476643508e-01 1.68215e-11 3.96149e-09 * 3 1.292258187992124e-01 1.292258186969338e-01 1.02279e-10 4.08620e-10 ----------------------------------------------------------------------------------------------------- 3 Sm 1 1.372293387658248e-01 1.372293386841068e-01 8.17180e-11 1.61479e-09 2 4.696344295798676e-01 4.696344296818156e-01 1.01948e-10 2.94333e-10 3 2.913096295254354e-01 2.913096295679193e-01 4.24838e-11 8.80595e-10 ----------------------------------------------------------------------------------------------------- 4 Sm 1 4.059156379536034e-01 4.059156378221215e-01 1.31482e-10 1.80094e-09 2 -4.989500363809603e-01 -4.989500364624192e-01 8.14589e-11 9.51612e-10 3 2.463048541249840e-01 2.463048540361746e-01 8.88094e-11 2.47311e-10 ----------------------------------------------------------------------------------------------------- 5 Sm 1 -4.231294307064034e-01 -4.231294308182219e-01 1.11818e-10 9.56663e-09 * 2 1.963128315043829e-01 1.963128316106540e-01 1.06271e-10 3.10492e-09 3 5.524047297258281e-01 5.524047296907479e-01 3.50802e-11 6.08380e-10 ----------------------------------------------------------------------------------------------------- 6 Sm 1 -9.181626611577311e-02 -9.181626683691517e-02 7.21142e-10 8.92255e-10 2 1.241115930662244e-01 1.241115929806372e-01 8.55872e-11 2.03482e-10 3 -3.864255864682808e-01 -3.864255864674415e-01 8.39329e-13 3.35503e-10 ----------------------------------------------------------------------------------------------------- 7 Sm 1 -1.204787041607044e-01 -1.204787040844083e-01 7.62961e-11 4.01150e-10 2 1.236359794507943e-01 1.236359793670997e-01 8.36946e-11 1.21476e-09 3 2.532917396359005e-01 2.532917394803538e-01 1.55547e-10 1.25631e-09 ----------------------------------------------------------------------------------------------------- 8 Sm 1 -5.123525854256331e-01 -5.123525858678004e-01 4.42167e-10 9.58655e-10 2 4.484863787325903e-01 4.484863787321387e-01 4.51583e-13 5.98066e-10 3 -8.614802840671165e-01 -8.614802841832181e-01 1.16102e-10 1.70933e-09 ----------------------------------------------------------------------------------------------------- 9 Sm 1 3.033876123887156e-01 3.033876124119242e-01 2.32086e-11 3.03494e-09 2 -3.135066938241629e-01 -3.135066939563546e-01 1.32192e-10 1.19720e-10 3 3.021284420174428e-01 3.021284420865903e-01 6.91475e-11 3.82909e-10 ----------------------------------------------------------------------------------------------------- 10 Sm 1 6.451604970167255e-01 6.451604970402538e-01 2.35283e-11 4.06847e-09 * 2 -3.270889098133828e-01 -3.270889097992701e-01 1.41127e-11 8.62952e-10 3 1.495701762529244e-01 1.495701763055014e-01 5.25770e-11 4.18956e-10 ----------------------------------------------------------------------------------------------------- 11 Sm 1 6.031862778608804e-01 6.031862776807144e-01 1.80166e-10 1.51511e-09 2 2.294984107786271e-01 2.294984106763244e-01 1.02303e-10 1.59813e-10 3 4.481844565424334e-01 4.481844567970257e-01 2.54592e-10 4.14346e-10 ----------------------------------------------------------------------------------------------------- 12 Sm 1 2.375551575072795e-01 2.375551575362635e-01 2.89840e-11 8.20160e-10 2 -2.490201342559984e-01 -2.490201343749023e-01 1.18904e-10 8.67977e-10 3 6.188128426659580e-01 6.188128425530515e-01 1.12907e-10 4.56681e-10 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -7.719740383807336e-02 -7.719740402771846e-02 1.89645e-10 3.81185e-10 2 8.084551972148984e-02 8.084551978650167e-02 6.50118e-11 4.96735e-09 * 3 -3.182774544771366e-01 -3.182774544620767e-01 1.50599e-11 4.75424e-10 ----------------------------------------------------------------------------------------------------- 14 Sm 1 -2.509264223227700e-01 -2.509264222220775e-01 1.00693e-10 2.74919e-10 2 -4.050139179922529e-01 -4.050139180595531e-01 6.73002e-11 5.08074e-11 3 3.452294045789410e-01 3.452294044585685e-01 1.20373e-10 3.28332e-10 ----------------------------------------------------------------------------------------------------- 15 Sm 1 1.022902712272131e+00 1.022902712260287e+00 1.18447e-11 5.17738e-10 2 4.546840893018677e-01 4.546840893557096e-01 5.38419e-11 8.56751e-10 3 4.302794290777089e-01 4.302794290579062e-01 1.98027e-11 3.20306e-09 ----------------------------------------------------------------------------------------------------- 16 Sm 1 -9.810528384853131e-01 -9.810528383909943e-01 9.43188e-11 3.51237e-10 2 3.623197954435836e-01 3.623197954945576e-01 5.09741e-11 1.03210e-09 3 3.293615270598779e-01 3.293615270469533e-01 1.29246e-11 4.78501e-10 ----------------------------------------------------------------------------------------------------- 17 Sm 1 3.935088077356896e-01 3.935088077587265e-01 2.30369e-11 7.05010e-10 2 4.405990727851816e-01 4.405990726588537e-01 1.26328e-10 3.40428e-10 3 -1.860089501152650e-01 -1.860089501222411e-01 6.97611e-12 1.48070e-10 ----------------------------------------------------------------------------------------------------- 18 Sm 1 -2.215664737882629e-01 -2.215664737464121e-01 4.18509e-11 1.87953e-09 2 -3.112771054078118e-01 -3.112771054345188e-01 2.67069e-11 1.13929e-09 3 -7.617129404181275e-01 -7.617129404332866e-01 1.51591e-11 1.03091e-09 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -4.994382848984541e-01 -4.994382848778796e-01 2.05745e-11 3.09581e-09 2 -2.660309364278020e-01 -2.660309363499735e-01 7.78285e-11 7.44613e-10 3 -1.799518259984241e-01 -1.799518261424264e-01 1.44002e-10 4.23107e-10 ----------------------------------------------------------------------------------------------------- 20 Sm 1 3.174691096260256e-01 3.174691095541563e-01 7.18693e-11 2.88020e-10 2 2.283973125126473e-01 2.283973125010619e-01 1.15854e-11 2.15177e-10 3 -2.406726677740706e-01 -2.406726677247170e-01 4.93536e-11 1.28686e-09 ----------------------------------------------------------------------------------------------------- 21 Sm 1 -5.852792724090778e-01 -5.852792723640925e-01 4.49853e-11 7.51395e-10 2 -1.204894237994591e+00 -1.204894237862244e+00 1.32346e-10 3.43203e-10 3 5.884939153493175e-01 5.884939151624369e-01 1.86881e-10 1.40115e-09 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.340459844682014e+00 1.340459844539879e+00 1.42135e-10 8.01192e-10 2 -4.607415224184601e-01 -4.607415224452899e-01 2.68299e-11 1.08405e-09 3 -5.344633253750954e-01 -5.344633254405872e-01 6.54917e-11 8.51960e-10 ----------------------------------------------------------------------------------------------------- 23 Sm 1 -6.118379902929969e-01 -6.118379903339206e-01 4.09237e-11 7.08947e-11 2 3.868362475134329e-01 3.868362474592454e-01 5.41875e-11 6.66808e-10 3 -3.817826851770076e-01 -3.817826852036165e-01 2.66089e-11 1.82739e-09 ----------------------------------------------------------------------------------------------------- 24 Sm 1 5.313445903597627e-01 5.313445901441829e-01 2.15580e-10 2.18818e-10 2 9.073251232672420e-01 9.073251232719095e-01 4.66749e-12 1.36437e-09 3 5.588343485991869e-01 5.588343485206033e-01 7.85836e-11 4.47989e-10 ----------------------------------------------------------------------------------------------------- 25 Sm 1 4.381475364217872e-01 4.381475363885396e-01 3.32476e-11 2.72249e-10 2 -3.574274377367301e-02 -3.574274366552261e-02 1.08150e-10 1.44874e-09 3 1.192707272606827e-01 1.192707272639657e-01 3.28292e-12 3.46400e-10 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -4.780209780534846e-01 -4.780209780792462e-01 2.57616e-11 2.39429e-09 2 -5.469889961579640e-01 -5.469889961141688e-01 4.37952e-11 3.61862e-10 3 -1.726602838013599e+00 -1.726602837963483e+00 5.01159e-11 9.15094e-09 * ----------------------------------------------------------------------------------------------------- 27 Sm 1 -5.329823427759491e-01 -5.329823430019046e-01 2.25955e-10 2.30459e-10 2 -3.893723490070977e-01 -3.893723489052639e-01 1.01834e-10 3.28282e-10 3 -8.732257783994665e-02 -8.732257798626826e-02 1.46322e-10 1.08486e-09 ----------------------------------------------------------------------------------------------------- 28 Sm 1 1.575493205545213e-01 1.575493205677617e-01 1.32405e-11 2.44084e-10 2 -2.316676427706179e-01 -2.316676428654655e-01 9.48476e-11 6.89085e-10 3 1.094736316293698e-01 1.094736317084967e-01 7.91269e-11 3.07988e-10 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -9.225794100953593e-01 -9.225794099536476e-01 1.41712e-10 7.69392e-10 2 6.302105427509765e-01 6.302105428174575e-01 6.64809e-11 8.48390e-10 3 1.730079611033200e-02 1.730079614215946e-02 3.18275e-11 8.31564e-10 ----------------------------------------------------------------------------------------------------- 30 Sm 1 -4.609673966849328e-01 -4.609673966543842e-01 3.05486e-11 2.15514e-10 2 -4.170396534576229e-01 -4.170396533536126e-01 1.04010e-10 1.96243e-09 3 -2.378724779725734e-01 -2.378724781679548e-01 1.95381e-10 1.79445e-10 ----------------------------------------------------------------------------------------------------- 31 Sm 1 -3.615507502970747e-01 -3.615507502435193e-01 5.35554e-11 4.23680e-10 2 1.212307291608030e-01 1.212307292839726e-01 1.23170e-10 7.15206e-10 3 2.157847828057837e-01 2.157847828492341e-01 4.34504e-11 3.15059e-10 ----------------------------------------------------------------------------------------------------- 32 Sm 1 1.035684875903319e+00 1.035684876010360e+00 1.07042e-10 3.47587e-10 2 7.709626235150510e-02 7.709626232837173e-02 2.31334e-11 1.15065e-09 3 2.971144809204556e-01 2.971144808697641e-01 5.06915e-11 2.68473e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 7.85419e-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 = Al Sm | a0 = 4.61410903588 | (Configuration in file "config-AlSm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.337141378670225e-01 8.337141378582298e-01 8.79274e-12 1.12221e-10 2 5.581529930306968e-01 5.581529930298368e-01 8.59979e-13 2.60141e-10 3 7.214538038620634e-01 7.214538038515852e-01 1.04782e-11 6.95058e-10 ----------------------------------------------------------------------------------------------------- 2 Sm 1 -1.488343945083520e+00 -1.488343945012217e+00 7.13030e-11 2.44268e-09 * 2 6.360017741006809e-01 6.360017741459069e-01 4.52259e-11 8.32539e-10 3 -1.025149418923253e+00 -1.025149418865548e+00 5.77045e-11 1.60622e-09 ----------------------------------------------------------------------------------------------------- 3 Sm 1 -8.816820570636236e-01 -8.816820569822255e-01 8.13981e-11 5.23618e-09 * 2 -9.635994035408626e-01 -9.635994037576799e-01 2.16817e-10 6.50678e-10 3 -2.278768452310874e+00 -2.278768452758785e+00 4.47911e-10 4.34592e-09 * ----------------------------------------------------------------------------------------------------- 4 Al 1 4.928582664763343e-01 4.928582664565672e-01 1.97671e-11 8.71127e-10 2 -6.890845036684855e-01 -6.890845037440063e-01 7.55208e-11 1.84502e-10 3 -9.442295678118386e-01 -9.442295679060880e-01 9.42494e-11 9.95685e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.257296307627867e-01 3.257296307873776e-01 2.45909e-11 1.92542e-10 2 -2.884279921444539e-01 -2.884279921287867e-01 1.56672e-11 2.48778e-10 3 -1.976905883057501e-01 -1.976905883029225e-01 2.82763e-12 5.96022e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.707176998994914e-01 -6.707176999494345e-01 4.99432e-11 9.71652e-11 2 5.596400087731611e-01 5.596400087758248e-01 2.66365e-12 4.82498e-11 3 3.769485294834707e-01 3.769485295232481e-01 3.97773e-11 2.02223e-10 ----------------------------------------------------------------------------------------------------- 7 Sm 1 9.243920069785344e-01 9.243920068487212e-01 1.29813e-10 8.34626e-11 2 -1.621133653958162e+00 -1.621133653963264e+00 5.10236e-12 2.65368e-10 3 -1.896901126757758e-01 -1.896901126830795e-01 7.30371e-12 8.60247e-10 ----------------------------------------------------------------------------------------------------- 8 Sm 1 -1.412758548622703e+00 -1.412758548745592e+00 1.22889e-10 4.30850e-10 2 1.585021697280212e+00 1.585021697258888e+00 2.13234e-11 5.51815e-10 3 -8.113308746091915e-01 -8.113308746383014e-01 2.91099e-11 4.24182e-10 ----------------------------------------------------------------------------------------------------- 9 Sm 1 -1.287957649790643e+00 -1.287957649785878e+00 4.76552e-12 1.10817e-09 2 -9.338176845691276e-01 -9.338176845426983e-01 2.64293e-11 1.96267e-10 3 2.590663370579186e-01 2.590663370316912e-01 2.62274e-11 5.30616e-10 ----------------------------------------------------------------------------------------------------- 10 Sm 1 1.364654374141764e+00 1.364654374124356e+00 1.74081e-11 1.33655e-10 2 7.897149105628999e-01 7.897149105473774e-01 1.55225e-11 1.35549e-10 3 -1.649878436433224e-01 -1.649878435769071e-01 6.64153e-11 9.44878e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.714757928993231e-01 2.714757929383939e-01 3.90707e-11 3.77165e-10 2 -8.221130064680234e-01 -8.221130064218711e-01 4.61523e-11 1.50079e-10 3 4.215076554453588e-01 4.215076554182843e-01 2.70745e-11 2.68708e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.149186049991243e-01 -1.149186049967803e-01 2.34396e-12 9.20193e-11 2 1.660492860766794e-01 1.660492860652004e-01 1.14791e-11 9.60283e-11 3 4.885290920835923e-01 4.885290919493768e-01 1.34215e-10 2.86009e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.647442418968937e-01 2.647442419130797e-01 1.61860e-11 4.57115e-11 2 2.082552189125327e-01 2.082552189659211e-01 5.33884e-11 2.97960e-10 3 7.638046058435469e-01 7.638046058436014e-01 5.45120e-14 1.65089e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.015571476839108e-01 -7.015571477221813e-01 3.82705e-11 1.57927e-10 2 -6.774337819328390e-01 -6.774337819804102e-01 4.75712e-11 4.62692e-10 3 6.401536089719978e-01 6.401536089635657e-01 8.43214e-12 8.88581e-11 ----------------------------------------------------------------------------------------------------- 15 Sm 1 1.648715043906872e+00 1.648715043763907e+00 1.42965e-10 4.96266e-09 * 2 -1.768166465706545e+00 -1.768166465847416e+00 1.40871e-10 4.81738e-10 3 -3.694682464159942e+00 -3.694682464148946e+00 1.09965e-11 5.17436e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.455006084770892e-01 -4.455006084632793e-01 1.38099e-11 7.04992e-11 2 2.029638872999386e-01 2.029638872441961e-01 5.57425e-11 1.19755e-10 3 -3.417411379782606e-01 -3.417411380559724e-01 7.77118e-11 4.44546e-10 ----------------------------------------------------------------------------------------------------- 17 Sm 1 -4.580560210475376e-01 -4.580560210652738e-01 1.77362e-11 1.15588e-10 2 6.250359804654375e-01 6.250359805154576e-01 5.00201e-11 5.25771e-10 3 8.147815479533931e-01 8.147815478798884e-01 7.35046e-11 9.12636e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 7.205984146940653e-01 7.205984147660950e-01 7.20297e-11 2.07267e-10 2 -2.839425151050560e-01 -2.839425151264904e-01 2.14344e-11 2.42000e-10 3 2.117166217267544e-01 2.117166216579537e-01 6.88007e-11 3.76630e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -4.791779704846946e-01 -4.791779704751401e-01 9.55452e-12 2.03668e-10 2 2.551132710802893e-01 2.551132710842974e-01 4.00807e-12 1.26278e-10 3 -8.563869776944271e-01 -8.563869776404407e-01 5.39864e-11 1.97879e-10 ----------------------------------------------------------------------------------------------------- 20 Sm 1 7.905374312755079e-01 7.905374312842151e-01 8.70715e-12 8.45739e-10 2 -1.985796604405217e-01 -1.985796604869859e-01 4.64642e-11 4.46443e-09 * 3 1.088613235531269e-01 1.088613237590926e-01 2.05966e-10 2.70274e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 1.343647858428206e+00 1.343647858709860e+00 2.81654e-10 1.23920e-07 * 2 4.386117175125065e-01 4.386117175018905e-01 1.06160e-11 2.78534e-11 3 1.965673781785097e+00 1.965673780950663e+00 8.34434e-10 3.75970e-09 * ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.244960336346952e+00 1.244960336474086e+00 1.27134e-10 7.85032e-11 2 -1.237327190825850e+00 -1.237327190888351e+00 6.25011e-11 4.31337e-10 3 3.258555992702969e+00 3.258555992725824e+00 2.28546e-11 1.73047e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -7.587748803536181e-01 -7.587748803772678e-01 2.36497e-11 1.53343e-10 2 7.419653451577497e-01 7.419653451711071e-01 1.33574e-11 7.36703e-11 3 -7.469535888390459e-01 -7.469535888416998e-01 2.65388e-12 1.06126e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.741089596818183e-01 4.741089596767968e-01 5.02143e-12 2.01923e-10 2 8.076894866321761e-01 8.076894866345999e-01 2.42384e-12 3.24921e-11 3 -9.703831702224696e-01 -9.703831701829699e-01 3.94996e-11 1.02442e-10 ----------------------------------------------------------------------------------------------------- 25 Sm 1 -1.057917155919514e+00 -1.057917155947243e+00 2.77285e-11 6.17749e-10 2 3.299427681337010e-01 3.299427681478971e-01 1.41961e-11 6.50224e-10 3 -2.541067083227687e-01 -2.541067082105642e-01 1.12204e-10 5.53895e-10 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -2.047732423802855e+00 -2.047732423873296e+00 7.04410e-11 3.83294e-10 2 1.532273110957304e+00 1.532273110952040e+00 5.26379e-12 2.28033e-10 3 -2.238848750751039e+00 -2.238848750584368e+00 1.66671e-10 4.20935e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.228076294092644e-01 9.228076296482779e-01 2.39013e-10 3.50841e-10 2 1.027634021516052e-02 1.027634016621756e-02 4.89430e-11 4.27907e-11 3 9.403863049199578e-02 9.403863025593977e-02 2.36056e-10 4.35507e-09 * ----------------------------------------------------------------------------------------------------- 28 Al 1 6.121798280944183e-01 6.121798282010512e-01 1.06633e-10 1.85004e-10 2 -4.804250767821331e-01 -4.804250767839146e-01 1.78141e-12 1.69704e-10 3 -4.402119090090711e-01 -4.402119090546434e-01 4.55723e-11 3.13347e-10 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -2.047089564524581e+00 -2.047089564654979e+00 1.30399e-10 8.13814e-10 2 -1.944793877569496e+00 -1.944793877637264e+00 6.77685e-11 8.36549e-10 3 6.814952759043275e-01 6.814952757726733e-01 1.31654e-10 1.14542e-08 * ----------------------------------------------------------------------------------------------------- 30 Sm 1 9.755115465257991e-01 9.755115465469775e-01 2.11784e-11 3.94900e-10 2 2.874357932383045e+00 2.874357932641386e+00 2.58341e-10 8.83021e-10 3 1.003720352725279e+00 1.003720352692854e+00 3.24250e-11 3.39943e-10 ----------------------------------------------------------------------------------------------------- 31 Sm 1 2.755433564601314e-01 2.755433563512549e-01 1.08876e-10 1.26817e-09 2 -1.159674793654095e+00 -1.159674793504245e+00 1.49850e-10 3.72292e-09 * 3 5.182983077313943e-01 5.182983075240305e-01 2.07364e-10 4.69096e-10 ----------------------------------------------------------------------------------------------------- 32 Sm 1 3.660054219072144e-01 3.660054220518728e-01 1.44658e-10 3.25137e-10 2 7.474538777914816e-01 7.474538778650381e-01 7.35565e-11 1.64613e-10 3 2.826556097934742e+00 2.826556097939388e+00 4.64651e-12 1.82429e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 4.76268e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.85419e-09 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 7.85419e-09 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.