!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 Supported species : Al Co Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.12887191772 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.327193978048673e-01 -1.327194026354258e-01 4.83056e-09 2.63673e-09 2 -2.920648283731518e-01 -2.920648406713777e-01 1.22982e-08 1.66542e-09 3 -4.993771140671859e-01 -4.993771168690844e-01 2.80190e-09 6.80594e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.726363576416585e-01 -3.726363579001692e-01 2.58511e-10 2.16822e-09 2 1.600764671340546e+00 1.600764671463711e+00 1.23165e-10 1.49201e-09 3 5.460257942129076e-02 5.460258004520577e-02 6.23915e-10 1.27522e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.478411734737994e-01 7.478411738322592e-01 3.58460e-10 4.54734e-09 2 -6.983340753248291e-02 -6.983340762644552e-02 9.39626e-11 2.94372e-09 3 9.147429479291895e-01 9.147429478397010e-01 8.94885e-11 6.79837e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.144985624988875e-02 7.144985714074212e-02 8.90853e-10 2.97141e-09 2 8.091616547850415e-01 8.091616545400288e-01 2.45013e-10 6.00790e-09 3 7.815289115920696e-01 7.815289088676772e-01 2.72439e-09 4.48762e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 8.041200605708493e-01 8.041200606824269e-01 1.11578e-10 7.69606e-10 2 -6.929498731350009e-01 -6.929498731857463e-01 5.07454e-11 4.32683e-10 3 1.966994231032594e-01 1.966994232658933e-01 1.62634e-10 6.06000e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.340693312743428e-01 -3.340693306130577e-01 6.61285e-10 2.23237e-09 2 4.783830490844624e-01 4.783830486906182e-01 3.93844e-10 4.20123e-10 3 1.355812489058228e-01 1.355812486979401e-01 2.07883e-10 9.88099e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.988153410276684e-01 1.988153402961945e-01 7.31474e-10 8.18103e-09 2 -1.639336785558573e+00 -1.639336746061038e+00 3.94975e-08 4.10169e-09 3 -1.427002764470725e+00 -1.427002765474357e+00 1.00363e-09 1.50154e-08 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.887327146599925e+00 -1.887327148005485e+00 1.40556e-09 1.22516e-08 2 -5.353958464863727e-01 -5.353958465396021e-01 5.32294e-11 3.01547e-09 3 1.152610542388449e-01 1.152610543727843e-01 1.33939e-10 8.56013e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -8.520520256961380e-01 -8.520520257821518e-01 8.60138e-11 7.05934e-10 2 -1.133751734798808e+00 -1.133751735161450e+00 3.62642e-10 2.30726e-09 3 -1.243959069967545e+00 -1.243959070336706e+00 3.69161e-10 3.04944e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.389270470846469e-01 -1.389270472711456e-01 1.86499e-10 2.08327e-09 2 9.310211921227296e-01 9.310211917690580e-01 3.53672e-10 6.26166e-09 3 -7.739802301416507e-01 -7.739802305304432e-01 3.88792e-10 5.27824e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.307129904506184e+00 2.307129912485122e+00 7.97894e-09 4.34605e-08 * 2 -1.149705411021342e+00 -1.149705397726194e+00 1.32951e-08 5.04180e-09 3 5.564519373524367e-01 5.564519457672301e-01 8.41479e-09 3.80136e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.778414894465786e-01 -1.778414885807951e-01 8.65783e-10 9.91181e-09 2 6.762177377561462e-01 6.762177385289333e-01 7.72787e-10 4.56479e-09 3 2.490963805696125e-01 2.490963815567942e-01 9.87182e-10 2.14834e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.335687353509846e+00 -1.335687353924958e+00 4.15112e-10 2.75752e-09 2 -1.535595539322381e+00 -1.535595539539183e+00 2.16803e-10 5.12587e-09 3 -2.071134229661447e+00 -2.071134230893495e+00 1.23205e-09 7.53783e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 3.132019191421813e-01 3.132019148962008e-01 4.24598e-09 2.32991e-08 2 8.637653116505586e-01 8.637653150363097e-01 3.38575e-09 1.03073e-07 * 3 -5.207826976218919e-01 -5.207826921498743e-01 5.47202e-09 1.03549e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.998718404235252e+00 1.998718405249657e+00 1.01441e-09 2.22717e-09 2 -1.464953773916622e+00 -1.464953812343981e+00 3.84274e-08 1.49554e-08 3 1.212354484234961e+00 1.212354484651777e+00 4.16815e-10 2.01252e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.345471485645983e-03 5.345470781656547e-03 7.03989e-10 8.14522e-09 2 1.286902328172946e+00 1.286902326850484e+00 1.32246e-09 2.00799e-09 3 1.138911728609636e+00 1.138911728155123e+00 4.54513e-10 1.41404e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.265808167850746e-01 -5.265808158214822e-01 9.63592e-10 1.10063e-09 2 -3.443790102928034e-01 -3.443790113776696e-01 1.08487e-09 3.39487e-09 3 -1.223311684845526e+00 -1.223311685865449e+00 1.01992e-09 3.70420e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.320101265136887e-01 6.320101238862812e-01 2.62741e-09 1.48849e-08 2 1.631399009616117e+00 1.631399014757966e+00 5.14185e-09 1.94744e-08 3 -9.004301709054962e-01 -9.004301774950051e-01 6.58951e-09 2.09907e-08 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.531577109789355e-01 7.531577505750390e-01 3.95961e-08 3.95211e-08 * 2 -8.728004219047460e-01 -8.728004214156071e-01 4.89139e-10 1.25606e-08 3 6.755274471105195e-01 6.755274455270766e-01 1.58344e-09 6.13492e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.215485417990196e-01 -1.215485419441382e-01 1.45119e-10 4.47773e-09 2 1.229007487812736e+00 1.229007489373644e+00 1.56091e-09 3.75743e-09 3 3.465783912894502e-01 3.465783908492637e-01 4.40186e-10 1.92315e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.712002562674797e+00 -1.712002563215481e+00 5.40684e-10 7.75125e-09 2 -8.563247542038664e-02 -8.563247516501758e-02 2.55369e-10 5.72641e-09 3 -1.062899574218478e+00 -1.062899573458044e+00 7.60434e-10 2.61488e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.896544537863352e-01 4.896544517801167e-01 2.00622e-09 2.00024e-08 2 2.327310809564585e+00 2.327310807266000e+00 2.29859e-09 2.10579e-08 3 8.853164134922361e-01 8.853164130652498e-01 4.26986e-10 9.59818e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 6.369605253557138e-01 6.369604947083040e-01 3.06474e-08 6.63379e-07 * 2 1.658137155522378e-01 1.658137156017021e-01 4.94643e-11 3.72338e-09 3 1.006279924732230e+00 1.006279924951290e+00 2.19060e-10 2.83624e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.406345434059016e-03 2.406345393732184e-03 4.03268e-11 1.68138e-09 2 8.379235031238114e-01 8.379235029283668e-01 1.95445e-10 1.23732e-08 3 -3.839115347978133e-02 -3.839115224143341e-02 1.23835e-09 4.02258e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.029093018192324e+00 -1.029093017694933e+00 4.97391e-10 8.07106e-09 2 -1.091509238169292e+00 -1.091509237526050e+00 6.43242e-10 4.43369e-09 3 9.843835681145562e-01 9.843835676124494e-01 5.02107e-10 9.40988e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.233217241599581e-01 -4.233217247530060e-01 5.93048e-10 2.74587e-10 2 1.237285914281004e+00 1.237285903736507e+00 1.05445e-08 6.52223e-09 3 -1.504637175170369e+00 -1.504637176630168e+00 1.45980e-09 8.17643e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.029689122072972e+00 1.029689121963144e+00 1.09829e-10 1.86918e-09 2 -3.112662803904310e+00 -3.112662803185011e+00 7.19299e-10 1.98856e-09 3 5.121357062475288e-01 5.121357041740818e-01 2.07345e-09 1.50190e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.196132754472771e+00 -1.196132754655729e+00 1.82958e-10 5.76184e-09 2 1.053291720068960e+00 1.053291720396248e+00 3.27288e-10 4.62119e-09 3 4.796499198543195e-02 4.796499689468135e-02 4.90925e-09 6.88806e-08 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.414941131814484e+00 -1.414941129388695e+00 2.42579e-09 4.48319e-09 2 -1.654984444701397e+00 -1.654984433069778e+00 1.16316e-08 1.96327e-08 3 1.451412659547215e-01 1.451412650682180e-01 8.86504e-10 1.42749e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 3.683684726724156e-01 3.683684693545391e-01 3.31788e-09 7.69469e-09 2 9.347132217885916e-01 9.347132214101616e-01 3.78430e-10 3.15940e-09 3 2.877624383283442e-01 2.877624380398833e-01 2.88461e-10 4.81823e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.459858821832865e-01 7.459858817791909e-01 4.04096e-10 2.41042e-09 2 -1.098607871847190e+00 -1.098607871808149e+00 3.90403e-11 2.72033e-09 3 4.595106815006962e-01 4.595106821792787e-01 6.78582e-10 8.36268e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.500259292675549e-01 5.500259295137147e-01 2.46160e-10 4.34248e-09 2 7.112021396643845e-01 7.112021394286753e-01 2.35709e-10 1.42215e-09 3 5.600743398372569e-01 5.600743400177080e-01 1.80451e-10 1.36012e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 1.31698e-07 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Co | a0 = 1.98324108124 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -5.802948960960172e+01 -1.255703750009459e+01 4.54725e+01 2.73547e-05 2 -1.466873143280308e+02 -9.514319819955697e+00 1.37173e+02 1.31520e-04 3 -1.157866091244094e+02 2.637802116870212e+00 1.18424e+02 2.39174e-05 ----------------------------------------------------------------------------------------------------- 2 Co 1 2.480933664265574e+01 3.510737521973674e+01 1.02980e+01 7.46039e-08 2 -9.768390051495088e+01 -8.914833700391202e+01 8.53556e+00 5.50736e-08 3 -1.921797283798463e+02 -1.361546693018792e+02 5.60251e+01 3.34751e-08 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.297733342057278e+01 -3.146739660761438e+00 9.83059e+00 6.62420e-07 2 -7.513585339251699e+01 -1.290902420431733e+01 6.22268e+01 3.20720e-05 3 -3.635935853027853e+01 -1.472609685868576e+01 2.16333e+01 5.34297e-05 ----------------------------------------------------------------------------------------------------- 4 Co 1 -8.872242392747424e+01 -4.551015256015726e+01 4.32123e+01 1.63569e-04 2 7.327265663689039e+01 -1.671371114710108e+01 8.99864e+01 1.48533e-04 3 1.118490132224195e+02 3.649175114259154e+01 7.53573e+01 3.60413e-04 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.111734731319953e+02 -5.792811362920848e+01 5.32454e+01 8.61210e-09 2 -1.321709022556594e+02 -9.442686420751653e+01 3.77440e+01 1.75908e-04 3 -1.052971952631730e+02 1.808490288763371e+01 1.23382e+02 8.16359e-05 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.078981126327564e+02 7.239758956144743e+01 3.55005e+01 9.67872e-05 2 9.341603237138517e+01 1.095820595307756e+02 1.61660e+01 1.78713e-08 3 -7.949973496521910e+01 -3.749779257142860e+01 4.20019e+01 1.46184e-04 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.045424888682994e+02 -5.180523625625891e+00 1.09723e+02 4.84463e-06 2 -5.562127428163599e+01 -1.316334595213780e+01 4.24579e+01 1.01188e-05 3 9.748057521288865e+01 1.952936307583570e+01 7.79512e+01 1.32995e-05 ----------------------------------------------------------------------------------------------------- 8 Co 1 4.024976635956115e+01 1.966028549581003e+01 2.05895e+01 1.60096e-04 2 -1.445771900811498e+02 -3.391147043736625e+01 1.10666e+02 5.07741e-04 3 -8.727436976327927e+01 -1.942415449951432e+01 6.78502e+01 4.89714e-04 ----------------------------------------------------------------------------------------------------- 9 Co 1 -7.403380428657739e+01 -2.866781397254066e+01 4.53660e+01 1.79961e-05 2 4.341527536016916e+01 2.955538024712964e+01 1.38599e+01 1.32002e-07 3 -5.420328625404670e+01 -7.247676161852654e+00 4.69556e+01 1.16303e-07 ----------------------------------------------------------------------------------------------------- 10 Co 1 -2.858719274020080e+01 -2.666752839134967e+01 1.91966e+00 3.57396e-08 2 1.376352604907256e+02 9.022211188327746e+01 4.74131e+01 1.19556e-04 3 -8.960402022589912e+01 -4.657303167152923e+01 4.30310e+01 2.34677e-04 ----------------------------------------------------------------------------------------------------- 11 Co 1 -6.860185672348699e+01 -6.689911732601892e+01 1.70274e+00 6.94377e-04 * 2 4.933119391063906e+01 4.897803096109804e+01 3.53163e-01 5.77632e-04 * 3 1.144034061505617e+02 1.448871996754541e+02 3.04838e+01 2.77412e-03 * ----------------------------------------------------------------------------------------------------- 12 Co 1 -4.893565119972530e+01 -9.215154766890981e+00 3.97205e+01 1.30728e-05 2 5.233536227421671e+01 7.695509232461704e+00 4.46399e+01 2.20620e-05 3 -6.407782959481708e+00 4.821400966514194e+00 1.12292e+01 1.09548e-08 ----------------------------------------------------------------------------------------------------- 13 Co 1 6.660595502871345e+01 6.099312656787848e+01 5.61283e+00 5.05645e-04 2 -1.415682980886560e+01 -1.757979460741984e+01 3.42296e+00 2.19304e-08 3 -1.134015022756524e+02 -4.511042717679810e+01 6.82911e+01 2.05101e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 7.364548471581681e+01 2.835194086566184e+01 4.52935e+01 8.32049e-05 2 9.796612647352050e+01 -2.237459031485076e+00 1.00204e+02 9.86115e-05 3 -1.671505761825601e+02 -2.348153103228428e+01 1.43669e+02 4.41019e-08 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.633392799620896e+02 5.092890371471440e+01 1.12410e+02 4.31814e+00 * 2 -1.772102515847054e+02 -2.235993465669521e+01 1.54850e+02 2.41052e-04 3 6.677535644968674e+01 -2.410478705236324e+01 9.08801e+01 1.69462e-08 ----------------------------------------------------------------------------------------------------- 16 Co 1 -8.621170417154896e+01 -4.558847561689289e+01 4.06232e+01 5.24078e+00 * 2 2.000129992856949e+02 5.085055760771053e+01 1.49162e+02 2.78499e-08 3 -3.885093974722263e+01 -3.876070742019845e+01 9.02323e-02 6.72642e-05 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.447689411337871e+02 -8.961537085588702e+01 1.55154e+02 9.57486e-08 2 -1.744515339509199e+02 1.961386539603794e+01 1.94065e+02 6.42635e-05 3 -9.434264063441988e+01 -7.196840673687029e+01 2.23742e+01 9.77844e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 9.827254453193058e+01 -2.975201341302939e+01 1.28025e+02 1.11840e-04 2 1.312370346128658e+02 9.137224035809011e+01 3.98648e+01 5.28060e-05 3 -1.399348854151425e+02 -4.713527832833291e+01 9.27996e+01 1.74728e-04 ----------------------------------------------------------------------------------------------------- 19 Co 1 7.729683289573209e+01 1.813904679006042e+02 1.04094e+02 3.11438e-04 2 -1.850176791991858e+02 -1.805811771597418e+02 4.43650e+00 1.36728e-06 3 2.808250507406548e+02 1.467614437567427e+02 1.34064e+02 6.82540e-08 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.664299689675927e+02 -8.470545287194308e+01 8.17245e+01 8.97397e-08 2 1.486966168310720e+02 7.450033767262231e+01 7.41963e+01 2.30848e-06 3 1.790321082644826e+02 -1.905068165611696e+01 1.98083e+02 4.58142e-06 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.160467908071947e+02 1.124730477181978e+01 1.04799e+02 5.46799e-05 2 -1.091856920134881e+02 -5.706173207682837e+00 1.03480e+02 8.62340e-09 3 -7.146819369130043e+01 7.770242015091697e+00 7.92384e+01 4.36303e-05 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.474017305116169e+02 1.077968906031405e+02 3.96048e+01 2.24825e-04 2 7.625519249321332e+00 1.692103447899255e+01 9.29552e+00 2.01621e-04 3 -2.946436261756271e+01 -4.586586009473920e+01 1.64015e+01 1.21971e-03 * ----------------------------------------------------------------------------------------------------- 23 Co 1 5.650527657678259e+01 1.940736046006438e+01 3.70979e+01 1.28171e-08 2 -5.302775432152980e+01 -3.037583962153937e+01 2.26519e+01 9.89557e-08 3 3.812263175106375e+01 1.554348512764214e+01 2.25791e+01 3.01124e-08 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.092020593985073e+01 -6.376930520510994e+01 2.28491e+01 4.68831e-05 2 -2.927889063670637e+00 3.947026860651698e+00 6.87492e+00 8.04824e-08 3 1.411367747614873e+02 7.560404487268444e+01 6.55327e+01 1.27428e-06 ----------------------------------------------------------------------------------------------------- 25 Co 1 -5.622901790794420e+01 3.814011960799602e+00 6.00430e+01 1.24484e-06 2 -1.756951651283235e+01 -3.966077844866333e+01 2.20913e+01 7.82829e-08 3 -5.773423076843122e+01 -6.558417421043362e+01 7.84994e+00 7.88461e-08 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.157196662358700e+01 -2.000110182567579e+01 1.57086e+00 1.07243e-06 2 7.770388539455183e+01 9.033270059627988e+00 6.86706e+01 2.29542e-05 3 1.760181171215530e+01 6.040531901562359e+00 1.15613e+01 1.68083e-08 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.054280290687389e+02 1.184749460599331e+01 9.35805e+01 8.51082e-05 2 -3.736460575038828e+01 1.444369768550585e+01 5.18083e+01 4.33532e-05 3 7.472493857059754e+01 8.647780556172821e+00 6.60772e+01 2.16357e-05 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.514135961030258e+02 -3.546703454460534e+00 1.47867e+02 2.01729e-04 2 1.236220929641194e+02 3.063510845730944e+01 9.29870e+01 3.84515e-05 3 7.045823986852231e+01 5.484486677056720e+01 1.56134e+01 1.29572e-04 ----------------------------------------------------------------------------------------------------- 29 Co 1 -3.654360983852713e+01 -3.573186563769217e+01 8.11744e-01 1.55511e-04 2 6.856402905203032e+01 -5.707920080273312e+01 1.25643e+02 1.27059e-08 3 1.458205668324706e+02 6.183886538601720e+01 8.39817e+01 1.88459e-04 ----------------------------------------------------------------------------------------------------- 30 Co 1 6.046440218032929e+01 1.860328535850897e+01 4.18611e+01 2.50636e-07 2 8.816097667154033e+01 4.393246736681592e+01 4.42285e+01 1.02154e-07 3 2.883449302263380e+01 1.572985366745721e+01 1.31046e+01 1.07611e-04 ----------------------------------------------------------------------------------------------------- 31 Co 1 4.716149702940719e+01 1.918398070195615e+00 4.52431e+01 6.58590e-06 2 -6.717827014436463e+00 -1.942163746181532e+01 1.27038e+01 4.67475e-05 3 6.316871049563317e+01 2.459232509476508e+01 3.85764e+01 1.21551e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 5.482707913873448e+00 4.015126965178555e+00 1.46758e+00 3.05571e-07 2 3.651095249522388e+01 3.509123629046688e+00 3.30018e+01 3.95402e-05 3 4.872573974266735e+01 -1.138627616337120e+00 4.98644e+01 1.98901e-05 ----------------------------------------------------------------------------------------------------- * 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 = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 4.48951e+01 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 2.57097244263 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.265774478030906e+01 -1.112913865134543e+01 1.15286e+01 1.58367e-05 2 -2.166848323125193e+01 -1.060801892939784e+01 1.10605e+01 1.88275e-08 3 -2.207262799192439e+01 -1.029070342543145e+01 1.17819e+01 1.76696e-05 ----------------------------------------------------------------------------------------------------- 2 Ni 1 8.722139723025439e+00 9.213904788759551e+00 4.91765e-01 1.60912e-06 2 4.413154597681950e+00 3.394064878910159e-01 4.07375e+00 4.38872e-06 3 -4.210752947610468e+01 2.751624989923426e+00 4.48592e+01 4.29447e-08 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.600240580431643e+01 1.111575774312259e+01 4.88665e+00 4.97129e-07 2 -5.560926613059023e+01 -1.332926982742177e+01 4.22800e+01 4.38814e-07 3 -5.383357421519458e+00 6.977952542155887e+00 1.23613e+01 4.88605e-06 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.515392256736971e+01 -1.127424025395173e+01 4.38797e+01 1.26141e-08 2 2.367741087389730e+01 2.754055876485327e+01 3.86315e+00 1.44555e-05 3 -1.838832864675114e+01 -6.273821904190141e+00 1.21145e+01 5.14004e-06 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.820977061395904e+00 3.393681871574432e-01 6.48161e+00 1.69374e-06 2 -1.391352989803452e+01 -7.233182975326633e+00 6.68035e+00 2.31743e-08 3 -1.865526225329112e+01 -1.082396378972624e+01 7.83130e+00 2.22891e-06 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.122821924604766e+01 6.183043823632262e+00 5.04518e+00 1.80721e-08 2 -9.859539203943667e+00 -4.659226413862356e-01 9.39362e+00 5.26172e-08 3 -1.762231379159477e+01 -1.173515627168749e+01 5.88716e+00 4.02430e-06 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.001258639790827e+01 1.186606447952669e+01 8.14652e+00 2.55796e-08 2 -1.689016041197078e+01 -1.126923828316212e+01 5.62092e+00 6.02265e-06 3 -6.238128318458385e+00 2.145192428088855e+00 8.38332e+00 9.59031e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.982692220694712e+01 1.398871885715104e+01 2.58382e+01 2.69343e-05 2 -1.700198052589087e+01 -6.986534297596692e+00 1.00154e+01 4.38680e-05 * 3 -3.535151032693665e+01 -9.013963561842933e+00 2.63375e+01 3.54723e-05 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.897631294740673e+01 -8.966712026632116e+00 1.00096e+01 9.74879e-06 2 9.640655028249476e+00 5.734543322235077e+00 3.90611e+00 1.94333e-06 3 -1.070653036766601e+01 -4.634205114325171e+00 6.07233e+00 1.10989e-06 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.636043563327219e+00 2.002172458982816e+00 7.63822e+00 1.36426e-09 2 1.714689701566441e+01 9.650667292869182e-01 1.61818e+01 2.01413e-06 3 -2.374054350846645e+01 1.985293637229737e+00 2.57258e+01 4.86732e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.856286198653707e+01 -3.843074907043118e+01 1.32113e-01 6.89536e-05 * 2 2.929444189692840e+01 1.174353198725107e+01 1.75509e+01 2.17037e-06 3 -4.790086340582155e+01 -3.189759498210408e+01 1.60033e+01 1.16495e-05 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.951175590229116e+01 -1.447109014144421e+01 2.50407e+01 3.44500e-06 2 2.265439729819176e+01 3.537642048016498e+00 1.91168e+01 1.16403e-06 3 -2.354570488869644e+01 -1.783192184351455e+01 5.71378e+00 5.45030e-05 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.303487346166627e+01 -1.413633055179871e+01 1.10146e+00 1.27039e-05 2 -1.142181417074540e+01 -3.641858590968925e+00 7.77996e+00 2.51145e-07 3 -2.882472519181258e+01 2.329806160541611e+00 3.11545e+01 4.70365e-06 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.760213564308502e+01 9.231110239350899e+00 8.37103e+00 1.06181e-07 2 2.358703331716312e+01 1.271027397298741e+01 1.08768e+01 1.86276e-06 3 -2.039649066383548e+01 -1.010623203703126e+01 1.02903e+01 7.50009e-08 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.181874372463273e+01 5.802400767993540e-02 3.17607e+01 5.62177e-09 2 -9.825084921083750e+00 1.262911298423366e+00 1.10880e+01 6.86969e-07 3 1.436072851530432e+01 1.333614079273379e+01 1.02459e+00 1.23925e-08 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.193695684963382e+01 -2.553956218480989e+01 3.60261e+00 1.39023e-06 2 3.611359852917697e+01 4.558755331102397e-01 3.56577e+01 7.91538e-09 3 -2.464150283223152e+01 -2.391677530952601e+01 7.24728e-01 7.20601e-07 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.279257244098546e+01 5.434904473482439e-01 3.33361e+01 8.57828e-09 2 -4.426151925662488e+01 -1.152402203876856e+01 3.27375e+01 1.86938e-09 3 1.731488346004819e+01 1.600037387937362e+01 1.31451e+00 2.35909e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.033826975443118e+01 -1.229040949241293e+01 1.95214e+00 1.64768e-05 2 -1.265430012811842e+01 -1.019471383498060e+01 2.45959e+00 1.86814e-06 3 2.201113435792705e+01 1.054722870972123e+01 1.14639e+01 3.95983e-05 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.216247603625995e+01 1.130138324693179e+01 8.61093e-01 2.01927e-08 2 -4.425109208497877e+01 -9.313226484677024e+00 3.49379e+01 2.15524e-08 3 2.457939881518646e+01 -2.308186121242320e+00 2.68876e+01 7.10274e-06 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.079135408559124e+01 -8.183962585337097e+00 3.26074e+01 4.42902e-08 2 1.388659681918595e+01 1.111162009737339e+01 2.77498e+00 1.73936e-08 3 2.943609245601912e+01 -1.545584605118766e+00 3.09817e+01 5.72905e-06 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.284430131533598e+00 -1.469958491631784e+01 1.14152e+01 3.56699e-05 * 2 -4.741198918468857e+01 -3.021218767849329e+00 4.43908e+01 5.68442e-08 3 5.890998095541059e+00 4.049559364345227e+00 1.84144e+00 8.24453e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.504553877817936e+01 7.769689470369336e-01 4.42686e+01 1.75482e-08 2 8.468320306025406e+00 1.204987014367949e+01 3.58155e+00 5.10646e-09 3 -1.165945378467089e+01 -2.494362803199508e+00 9.16509e+00 3.61171e-05 * ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.643707423317129e+01 8.060113681689471e+00 8.37696e+00 3.51559e-08 2 -1.664941754715187e+01 -7.907741161728008e+00 8.74168e+00 1.89213e-08 3 1.606179510950843e+01 7.925347406899554e+00 8.13645e+00 4.08601e-08 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.337747929938107e+00 -6.195543741864444e+00 7.53329e+00 1.06228e-06 2 -1.001692622264951e+01 7.842917431776113e-01 1.08012e+01 1.07097e-07 3 3.782585176192339e+01 -2.567794562967881e+00 4.03936e+01 1.46188e-05 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.037931141882251e+01 1.995855216700348e+00 4.23752e+01 3.19062e-07 2 1.140988108223324e+01 1.070852569015588e+00 1.03390e+01 3.01355e-05 3 1.428477173830340e+01 4.011103347330779e+00 1.02737e+01 7.01312e-05 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.219974448909462e+01 1.758295640659042e+01 5.38321e+00 1.77586e-07 2 2.723733816749825e+01 -7.940636440855691e+00 3.51780e+01 1.15749e-05 3 3.095350609455059e+01 1.854607666835189e+01 1.24074e+01 2.17347e-04 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.568915109474307e+01 -3.762314161938433e+00 1.19268e+01 3.55432e-09 2 1.159207425606354e+01 -2.754360723115246e+00 1.43464e+01 3.84783e-09 3 2.813438911208585e+01 -3.400855422960945e+00 3.15352e+01 1.08995e-06 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.922176228021915e+00 1.007041126422017e+00 6.92922e+00 8.51849e-09 2 3.968375691859505e+00 -6.160399912252315e-01 4.58442e+00 4.16644e-08 3 6.216472598327738e+00 -7.629268665883029e-01 6.97940e+00 3.06270e-03 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 4.904013948338119e+01 4.009947055534607e+01 8.94067e+00 1.42368e-04 * 2 2.955342360745766e+01 1.671966288426653e+01 1.28338e+01 9.56064e-09 3 3.558661941980294e+01 3.625855638116643e+01 6.71937e-01 1.19871e-07 ----------------------------------------------------------------------------------------------------- 30 Ni 1 4.372264061046693e+01 2.213903512961909e+01 2.15836e+01 8.70148e-05 * 2 1.428754259403525e+01 -3.827756776618674e+00 1.81153e+01 4.03104e-07 3 3.765264266051181e+01 2.577551169898029e+01 1.18771e+01 8.81233e-07 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.586855822459908e+01 -5.840893590846616e-01 2.64526e+01 3.77779e-07 2 1.716546570150646e+01 3.488590597031656e+00 1.36769e+01 1.62219e-06 3 2.052615838026378e+01 -3.880402428106109e-01 2.09142e+01 1.13797e-05 ----------------------------------------------------------------------------------------------------- 32 Ni 1 6.819687620220892e+00 2.159239428449389e+00 4.66045e+00 1.90484e-07 2 2.733849613490452e+01 1.118582815330900e+00 2.62199e+01 2.67868e-07 3 1.639943029447738e+01 -2.647935401778140e+00 1.90474e+01 1.55748e-07 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 5.47372e+02 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Co Ni | a0 = 3.17513568918 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.360086507921080e+00 2.360086509739348e+00 1.81827e-09 3.39841e-08 2 -1.776353301098553e+00 -1.776353300936402e+00 1.62152e-10 1.45536e-08 3 -9.926748696472945e-01 -9.926748712630887e-01 1.61579e-09 3.79275e-08 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.617822843788823e+00 -3.617822854174696e+00 1.03859e-08 3.59413e-08 2 3.439070121583086e+00 3.439070128066614e+00 6.48353e-09 1.57349e-08 3 -2.097947973891002e+00 -2.097947975063168e+00 1.17217e-09 2.02547e-08 ----------------------------------------------------------------------------------------------------- 3 Co 1 -2.331301653558504e+00 -2.331301649532761e+00 4.02574e-09 9.02768e-09 2 -3.052496906318206e+00 -3.052496905263079e+00 1.05513e-09 6.75871e-09 3 -5.844743549495551e-01 -5.844743536344649e-01 1.31509e-09 5.37161e-07 * ----------------------------------------------------------------------------------------------------- 4 Al 1 -3.247497733007482e+00 -3.247497721364962e+00 1.16425e-08 1.09354e-07 2 -6.758617862120860e+00 -6.758617860823867e+00 1.29699e-09 1.91934e-08 3 5.443498061356372e+00 5.443498054781061e+00 6.57531e-09 1.12455e-07 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.094927939970810e+00 3.094927940228558e+00 2.57748e-10 3.38662e-09 2 -5.543336318056608e+00 -5.543336315119383e+00 2.93722e-09 1.84187e-08 3 -2.297151638181918e+00 -2.297151642924853e+00 4.74293e-09 4.86138e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.042450857326275e+00 2.042450860776936e+00 3.45066e-09 1.65257e-08 2 -1.204766442039834e+00 -1.204766441655475e+00 3.84359e-10 8.97634e-09 3 -5.642110507115325e-01 -5.642110517989836e-01 1.08745e-09 5.35647e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.467723341497847e+00 -1.467723341730368e+00 2.32521e-10 3.07712e-09 2 7.949911198238427e-01 7.949911187258532e-01 1.09799e-09 2.63586e-08 3 2.256326975133239e+00 2.256326974044171e+00 1.08907e-09 3.37262e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.091222655667404e+00 1.091222652218322e+00 3.44908e-09 1.43526e-07 2 -2.476884061670683e+00 -2.476884053375460e+00 8.29522e-09 2.32618e-08 3 1.688891975853081e+00 1.688891813415742e+00 1.62437e-07 3.04841e-07 * ----------------------------------------------------------------------------------------------------- 9 Co 1 -3.617698371817940e+00 -3.617698409229117e+00 3.74112e-08 2.95250e-08 2 8.608324429660775e-01 8.608324583795096e-01 1.54134e-08 1.14983e-07 3 -6.600559869063886e+00 -6.600559876636167e+00 7.57228e-09 5.47020e-07 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -9.382864892333079e-01 -9.382864909785846e-01 1.74528e-09 2.32572e-08 2 2.698045596905366e+00 2.698045599786613e+00 2.88125e-09 2.23373e-08 3 -1.091070516433709e+01 -1.091070516512609e+01 7.88996e-10 9.60478e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.858698092566349e-01 -3.858698089059260e-01 3.50709e-10 1.62918e-08 2 1.473406417497970e+00 1.473406429360229e+00 1.18623e-08 6.27102e-08 3 -1.001977300968604e+00 -1.001977299751987e+00 1.21662e-09 1.50877e-08 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.654705201986266e+00 -1.654705158070184e+00 4.39161e-08 3.07350e-08 2 1.513515075086585e+01 1.513515070401468e+01 4.68512e-08 1.74233e-08 3 -6.893296326907975e+00 -6.893296255466634e+00 7.14413e-08 1.39441e-08 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -5.675065687387792e-01 -5.675065727650631e-01 4.02628e-09 1.09010e-08 2 3.804736434112530e+00 3.804736436092558e+00 1.98003e-09 4.72143e-08 3 -4.267563743506605e+00 -4.267563694077641e+00 4.94290e-08 2.60813e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 1.844038703542751e-01 1.844038698237959e-01 5.30479e-10 9.53376e-09 2 1.160807491247820e+00 1.160807491289641e+00 4.18208e-11 1.54950e-08 3 -2.304473338923064e+00 -2.304473337677545e+00 1.24552e-09 1.67565e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 4.054438984960986e+00 4.054438984357383e+00 6.03603e-10 1.51642e-08 2 -2.404725639355051e+00 -2.404725646024497e+00 6.66945e-09 8.93008e-08 3 3.082694363120614e-01 3.082694542929023e-01 1.79808e-08 3.82302e-07 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.664159180944299e+00 5.664159182526407e+00 1.58211e-09 2.11635e-08 2 3.610295849971813e+00 3.610295860081227e+00 1.01094e-08 4.94432e-08 3 7.047246008276824e+00 7.047246008371982e+00 9.51577e-11 3.68171e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.781346151278876e+00 1.781346147679657e+00 3.59922e-09 1.76960e-08 2 2.643483720837948e-01 2.643483751833716e-01 3.09958e-09 2.31529e-08 3 -7.365572860472214e-01 -7.365572842067698e-01 1.84045e-09 4.87515e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 -4.688999889977494e+00 -4.688999928390232e+00 3.84127e-08 1.18528e-07 2 -1.267345595680755e+00 -1.267345861180418e+00 2.65500e-07 3.01708e-07 * 3 4.111358882486149e+00 4.111358865459467e+00 1.70267e-08 3.66539e-08 ----------------------------------------------------------------------------------------------------- 19 Al 1 4.543914816158322e-02 4.543914129681020e-02 6.86477e-09 3.64060e-08 2 8.700898749997493e-01 8.700898600860189e-01 1.49137e-08 7.41869e-09 3 -7.642332713244641e-01 -7.642331983464530e-01 7.29780e-08 3.10878e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 9.575769093875048e-01 9.575769118281469e-01 2.44064e-09 9.21169e-08 2 3.645092225470307e-01 3.645092294807615e-01 6.93373e-09 2.92479e-08 3 -2.488255147243447e-01 -2.488255215926621e-01 6.86832e-09 3.56887e-08 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.355893925875050e+00 1.355893957349945e+00 3.14749e-08 4.39947e-07 * 2 7.131229226975351e-02 7.131224605487713e-02 4.62149e-08 1.58751e-07 3 1.791111580044206e-01 1.791111800098131e-01 2.20054e-08 9.31137e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -7.485254113878645e-01 -7.485255239240007e-01 1.12536e-07 2.12695e-07 * 2 -4.385289833149901e+00 -4.385289849714762e+00 1.65649e-08 7.47221e-07 * 3 -2.175460980892729e+00 -2.175461005142025e+00 2.42493e-08 1.16082e-07 ----------------------------------------------------------------------------------------------------- 23 Al 1 -1.372948245282075e+00 -1.372948245684886e+00 4.02811e-10 8.46120e-09 2 1.296407436481917e+00 1.296407432705355e+00 3.77656e-09 1.02074e-08 3 -1.480566390852998e+00 -1.480566387682976e+00 3.17002e-09 2.24260e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.234585500394419e+00 4.234585486400177e+00 1.39942e-08 5.05534e-08 2 -4.494668365672125e+00 -4.494668365272799e+00 3.99326e-10 5.76319e-09 3 1.583078670403999e+00 1.583078674258284e+00 3.85428e-09 3.21149e-08 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.846964479678270e-01 -3.846964504001588e-01 2.43233e-09 1.10430e-08 2 -1.255555890033964e+01 -1.255555890108248e+01 7.42848e-10 2.56348e-08 3 1.453676854079916e+01 1.453676853968015e+01 1.11902e-09 8.72376e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -5.221014253018178e+00 -5.221014247693954e+00 5.32422e-09 1.47160e-08 2 7.148450990670905e+00 7.148451004952176e+00 1.42813e-08 1.13051e-07 3 -1.323947427572802e-01 -1.323947420231110e-01 7.34169e-10 1.27149e-08 ----------------------------------------------------------------------------------------------------- 27 Co 1 -4.322930126958340e+00 -4.322930171905695e+00 4.49474e-08 6.68292e-09 2 9.186669646008745e-01 9.186670075182436e-01 4.29174e-08 2.18300e-08 3 2.393818444025066e+00 2.393818358564033e+00 8.54610e-08 1.92667e-08 ----------------------------------------------------------------------------------------------------- 28 Co 1 -2.729695943813243e-02 -2.729693616388598e-02 2.32742e-08 5.71879e-09 2 -6.052392769631533e-01 -6.052393338631453e-01 5.69000e-08 1.41884e-08 3 1.965300814088926e-01 1.965300705151040e-01 1.08938e-08 2.73283e-08 ----------------------------------------------------------------------------------------------------- 29 Co 1 4.178386782749246e+00 4.178386824590336e+00 4.18411e-08 3.74263e-07 * 2 -3.500251883452302e+00 -3.500251869222676e+00 1.42296e-08 7.29617e-09 3 -9.321877636927121e-01 -9.321877622646472e-01 1.42806e-09 4.32937e-08 ----------------------------------------------------------------------------------------------------- 30 Co 1 3.949276529445172e+00 3.949276527636356e+00 1.80882e-09 5.44636e-08 2 7.610061368221725e+00 7.610061368444470e+00 2.22744e-10 2.79501e-08 3 -7.058728126199560e+00 -7.058728144217433e+00 1.80179e-08 1.99315e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 3.777586748047438e+00 3.777586752068119e+00 4.02068e-09 1.17389e-08 2 -4.961607481264195e+00 -4.961607478901042e+00 2.36315e-09 1.11166e-08 3 5.621009278378273e+00 5.621009303330326e+00 2.49521e-08 1.93249e-08 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -4.176958345568919e+00 -4.176958349249674e+00 3.68075e-09 8.85297e-09 2 3.465959120331748e+00 3.465959141255034e+00 2.09233e-08 1.10799e-08 3 6.678082195142299e+00 6.678082178779025e+00 1.63633e-08 5.58246e-08 ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 8.52632e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.47372e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 5.47372e+02 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.