Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-11 05:37:53) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.128871917724609 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.327193978048715e-01 -1.327194052964215e-01 7.49155e-09 1.64430e-09 2 -2.920648283731587e-01 -2.920648426458266e-01 1.42727e-08 8.82847e-09 3 -4.993771140671924e-01 -4.993771156446594e-01 1.57747e-09 5.44695e-08 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.726363576416504e-01 -3.726363585977606e-01 9.56110e-10 2.48093e-09 2 1.600764671340542e+00 1.600764671314093e+00 2.64493e-11 2.79818e-09 3 5.460257942129228e-02 5.460257999107974e-02 5.69787e-10 1.64526e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.478411734737986e-01 7.478411735501940e-01 7.63953e-11 2.07523e-09 2 -6.983340753247944e-02 -6.983340703299762e-02 4.99482e-10 1.72231e-08 3 9.147429479291932e-01 9.147429476484862e-01 2.80707e-10 5.27751e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.144985624989274e-02 7.144985572383322e-02 5.26060e-10 3.53915e-09 2 8.091616547850433e-01 8.091616503139744e-01 4.47107e-09 6.88693e-09 3 7.815289115920762e-01 7.815289159429357e-01 4.35086e-09 9.28790e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 8.041200605708451e-01 8.041200601824130e-01 3.88432e-10 3.04077e-09 2 -6.929498731349992e-01 -6.929498733111754e-01 1.76176e-10 5.76225e-10 3 1.966994231032578e-01 1.966994231689493e-01 6.56915e-11 7.18666e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.340693312743403e-01 -3.340693324207936e-01 1.14645e-09 5.63249e-09 2 4.783830490844663e-01 4.783830499477368e-01 8.63271e-10 1.04062e-08 3 1.355812489058169e-01 1.355812490293505e-01 1.23534e-10 1.22243e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.988153410276772e-01 1.988153416188595e-01 5.91182e-10 4.00503e-08 * 2 -1.639336785558574e+00 -1.639336746267203e+00 3.92914e-08 4.89255e-09 3 -1.427002764470717e+00 -1.427002765817451e+00 1.34673e-09 1.66845e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.887327146599949e+00 -1.887327147096983e+00 4.97034e-10 5.40514e-09 2 -5.353958464863670e-01 -5.353958471785427e-01 6.92176e-10 4.07499e-09 3 1.152610542388476e-01 1.152610535609349e-01 6.77913e-10 8.24362e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -8.520520256961338e-01 -8.520520257199811e-01 2.38473e-11 5.33404e-10 2 -1.133751734798788e+00 -1.133751735820914e+00 1.02213e-09 5.96299e-09 3 -1.243959069967536e+00 -1.243959070772053e+00 8.04517e-10 1.73596e-08 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.389270470846500e-01 -1.389270473702556e-01 2.85606e-10 2.20175e-09 2 9.310211921227222e-01 9.310211919264887e-01 1.96233e-10 2.84589e-09 3 -7.739802301416423e-01 -7.739802305321961e-01 3.90554e-10 2.50707e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.307129904506195e+00 2.307129909573292e+00 5.06710e-09 2.24124e-09 2 -1.149705411021339e+00 -1.149705389365318e+00 2.16560e-08 6.09636e-09 3 5.564519373524439e-01 5.564519433187690e-01 5.96633e-09 2.43221e-07 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.778414894465763e-01 -1.778414935324894e-01 4.08591e-09 8.64747e-09 2 6.762177377561400e-01 6.762177361552081e-01 1.60093e-09 9.33103e-09 3 2.490963805695974e-01 2.490963809706365e-01 4.01039e-10 1.47009e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.335687353509840e+00 -1.335687353643220e+00 1.33380e-10 5.67862e-09 2 -1.535595539322371e+00 -1.535595538644043e+00 6.78329e-10 4.64881e-09 3 -2.071134229661430e+00 -2.071134222191501e+00 7.46993e-09 7.74965e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 3.132019191421733e-01 3.132019143232118e-01 4.81896e-09 3.01997e-09 2 8.637653116505380e-01 8.637653048745071e-01 6.77603e-09 9.14057e-09 3 -5.207826976218757e-01 -5.207826908731914e-01 6.74868e-09 4.27131e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.998718404235253e+00 1.998718405609780e+00 1.37453e-09 3.01095e-09 2 -1.464953773916579e+00 -1.464953803824359e+00 2.99078e-08 8.72613e-09 3 1.212354484234949e+00 1.212354483793759e+00 4.41190e-10 1.04343e-08 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.345471485639295e-03 5.345472717089296e-03 1.23145e-09 1.09163e-08 2 1.286902328172936e+00 1.286902325312623e+00 2.86031e-09 2.38903e-09 3 1.138911728609622e+00 1.138911728643976e+00 3.43541e-11 4.74860e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.265808167850787e-01 -5.265808161017450e-01 6.83334e-10 1.48180e-09 2 -3.443790102928003e-01 -3.443790096323628e-01 6.60437e-10 2.25888e-09 3 -1.223311684845523e+00 -1.223311685659012e+00 8.13489e-10 2.28487e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.320101265137004e-01 6.320101248559808e-01 1.65772e-09 6.85070e-09 2 1.631399009616117e+00 1.631399009809078e+00 1.92962e-10 1.83238e-08 3 -9.004301709054838e-01 -9.004301756804888e-01 4.77500e-09 2.01877e-08 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.531577109789517e-01 7.531577498943591e-01 3.89154e-08 7.02322e-09 2 -8.728004219047364e-01 -8.728004258782116e-01 3.97348e-09 4.51823e-09 3 6.755274471105136e-01 6.755274508709552e-01 3.76044e-09 1.01964e-08 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.215485417990204e-01 -1.215485408042142e-01 9.94806e-10 2.45633e-09 2 1.229007487812736e+00 1.229007487412041e+00 4.00695e-10 1.08744e-08 3 3.465783912894475e-01 3.465783914747125e-01 1.85265e-10 4.72172e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.712002562674811e+00 -1.712002564228090e+00 1.55328e-09 8.99276e-08 * 2 -8.563247542038557e-02 -8.563247483586679e-02 5.84519e-10 8.70782e-09 3 -1.062899574218483e+00 -1.062899573611129e+00 6.07354e-10 1.48276e-08 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.896544537863366e-01 4.896544540408341e-01 2.54497e-10 3.01931e-08 2 2.327310809564575e+00 2.327310809239466e+00 3.25109e-10 7.46538e-09 3 8.853164134922394e-01 8.853164134754593e-01 1.67801e-11 8.45400e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 6.369605253557208e-01 6.369604760114145e-01 4.93443e-08 9.70193e-09 2 1.658137155522368e-01 1.658137150646510e-01 4.87586e-10 6.36980e-09 3 1.006279924732236e+00 1.006279924451230e+00 2.81006e-10 4.02628e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.406345434039613e-03 2.406346586197853e-03 1.15216e-09 1.92574e-09 2 8.379235031238035e-01 8.379234951470653e-01 7.97674e-09 1.70765e-08 3 -3.839115347979538e-02 -3.839115155436371e-02 1.92543e-09 4.98305e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.029093018192308e+00 -1.029093016310411e+00 1.88190e-09 4.51765e-08 * 2 -1.091509238169297e+00 -1.091509237880582e+00 2.88715e-10 4.65114e-09 3 9.843835681145657e-01 9.843835683977069e-01 2.83141e-10 1.07434e-08 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.233217241599601e-01 -4.233217243210906e-01 1.61130e-10 1.48644e-08 2 1.237285914280998e+00 1.237285905821148e+00 8.45985e-09 9.66799e-09 3 -1.504637175170397e+00 -1.504637174080167e+00 1.09023e-09 3.68220e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.029689122072964e+00 1.029689119767790e+00 2.30517e-09 1.95631e-09 2 -3.112662803904326e+00 -3.112662804694593e+00 7.90267e-10 6.99408e-09 3 5.121357062475234e-01 5.121357062876960e-01 4.01726e-11 1.61364e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.196132754472784e+00 -1.196132750775291e+00 3.69749e-09 2.10536e-09 2 1.053291720068966e+00 1.053291718935470e+00 1.13350e-09 1.91408e-09 3 4.796499198543547e-02 4.796499826133730e-02 6.27590e-09 3.92730e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.414941131814502e+00 -1.414941119568277e+00 1.22462e-08 2.59012e-08 2 -1.654984444701410e+00 -1.654984384870451e+00 5.98310e-08 3.96105e-08 * 3 1.451412659547157e-01 1.451412652257100e-01 7.29006e-10 9.02814e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 3.683684726724185e-01 3.683684704880930e-01 2.18433e-09 1.95565e-09 2 9.347132217885860e-01 9.347132236565477e-01 1.86796e-09 2.64926e-09 3 2.877624383283289e-01 2.877624368718931e-01 1.45644e-09 3.60486e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.459858821832791e-01 7.459858824182501e-01 2.34971e-10 1.17157e-09 2 -1.098607871847180e+00 -1.098607871667284e+00 1.79896e-10 5.97307e-09 3 4.595106815007053e-01 4.595106823562077e-01 8.55502e-10 8.34893e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.500259292675885e-01 5.500259283952553e-01 8.72333e-10 3.74545e-09 2 7.112021396643854e-01 7.112021399309497e-01 2.66564e-10 3.24418e-09 3 5.600743398372683e-01 5.600743413774573e-01 1.54019e-09 9.72573e-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 discontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 4.78800e-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 = 1.983241081237793 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -5.802948960960196e+01 -1.255704909767003e+01 4.54724e+01 2.62399e-05 2 -1.466873143280308e+02 -9.514319627585870e+00 1.37173e+02 3.95617e-07 3 -1.157866091244094e+02 2.637802154770067e+00 1.18424e+02 1.10369e-07 ----------------------------------------------------------------------------------------------------- 2 Co 1 2.480933664265588e+01 3.510737524096337e+01 1.02980e+01 4.52955e-08 2 -9.768390051495010e+01 -8.914934856487540e+01 8.53455e+00 1.47411e-03 * 3 -1.921797283798456e+02 -1.361585105345877e+02 5.60212e+01 4.13541e-03 * ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.297733342057260e+01 -3.146749761427801e+00 9.83058e+00 6.12936e-05 2 -7.513585339251705e+01 -1.290899141185110e+01 6.22269e+01 9.83774e-05 3 -3.635935853027833e+01 -1.472612732583528e+01 2.16332e+01 1.53111e-04 ----------------------------------------------------------------------------------------------------- 4 Co 1 -8.872242392747415e+01 -4.551015214372111e+01 4.32123e+01 4.51061e-04 2 7.327265663689050e+01 -1.671374145866202e+01 8.99864e+01 6.73848e-05 3 1.118490132224194e+02 3.649188692839603e+01 7.53571e+01 7.52195e-04 * ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.111734731319949e+02 -5.792909915791299e+01 5.32444e+01 2.87834e-05 2 -1.321709022556591e+02 -9.442700909415593e+01 3.77439e+01 1.53493e-03 * 3 -1.052971952631732e+02 1.808490899972147e+01 1.23382e+02 3.89836e-08 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.078981126327561e+02 7.239753618613412e+01 3.55006e+01 2.11421e-04 2 9.341603237138465e+01 1.095820592939343e+02 1.61660e+01 5.92621e-07 3 -7.949973496521875e+01 -3.749779238926985e+01 4.20019e+01 1.94403e-07 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.045424888682993e+02 -5.180523592049147e+00 1.09723e+02 1.14714e-07 2 -5.562127428163589e+01 -1.316336346532921e+01 4.24579e+01 2.24355e-05 3 9.748057521288858e+01 1.952937628436726e+01 7.79512e+01 7.78063e-05 ----------------------------------------------------------------------------------------------------- 8 Co 1 4.024976635956180e+01 1.966035534800445e+01 2.05894e+01 1.35986e-04 2 -1.445771900811501e+02 -3.391148090037330e+01 1.10666e+02 9.52933e-05 3 -8.727436976327893e+01 -1.942424606329854e+01 6.78501e+01 5.19682e-04 ----------------------------------------------------------------------------------------------------- 9 Co 1 -7.403380428657709e+01 -2.866780988571952e+01 4.53660e+01 6.23609e-09 2 4.341527536016901e+01 2.955538019529086e+01 1.38599e+01 5.27076e-06 3 -5.420328625404657e+01 -7.247676202042222e+00 4.69556e+01 1.60295e-06 ----------------------------------------------------------------------------------------------------- 10 Co 1 -2.858719274020078e+01 -2.666752839583146e+01 1.91966e+00 1.14032e-08 2 1.376352604907261e+02 9.022227470638414e+01 4.74130e+01 2.18480e-04 3 -8.960402022589918e+01 -4.657320264769838e+01 4.30308e+01 1.69388e-04 ----------------------------------------------------------------------------------------------------- 11 Co 1 -6.860185672348771e+01 -6.689876212492696e+01 1.70309e+00 9.84410e-04 * 2 4.933119391063821e+01 4.897780320159218e+01 3.53391e-01 1.90884e-07 3 1.144034061505611e+02 1.448877011281707e+02 3.04843e+01 1.22282e-03 * ----------------------------------------------------------------------------------------------------- 12 Co 1 -4.893565119972522e+01 -9.215181873514330e+00 3.97205e+01 1.04602e-04 2 5.233536227421658e+01 7.695510738213207e+00 4.46399e+01 8.33628e-06 3 -6.407782959481770e+00 4.821400974679949e+00 1.12292e+01 1.28493e-08 ----------------------------------------------------------------------------------------------------- 13 Co 1 6.660595502871332e+01 6.099299506733643e+01 5.61296e+00 2.21134e-08 2 -1.415682980886573e+01 -1.757979461884424e+01 3.42296e+00 9.26806e-09 3 -1.134015022756526e+02 -4.511042719906479e+01 6.82911e+01 5.59524e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 7.364548471581728e+01 2.835193993681738e+01 4.52935e+01 4.41365e-08 2 9.796612647352019e+01 -2.237456365868036e+00 1.00204e+02 4.50891e-05 3 -1.671505761825606e+02 -2.348153118957627e+01 1.43669e+02 2.85974e-05 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.633392799620895e+02 4.017164182456392e+01 1.23168e+02 3.37069e+00 * 2 -1.772102515847052e+02 -2.236484012236659e+01 1.54845e+02 9.47704e-01 * 3 6.677535644968675e+01 -2.410478687321211e+01 9.08801e+01 1.11768e-05 ----------------------------------------------------------------------------------------------------- 16 Co 1 -8.621170417155010e+01 -4.459840619097739e+01 4.16133e+01 4.24116e+00 * 2 2.000129992856943e+02 5.085698107943632e+01 1.49156e+02 1.26042e+00 * 3 -3.885093974722201e+01 -3.876063101687168e+01 9.03087e-02 7.38775e-04 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.447689411337876e+02 -8.961537192027818e+01 1.55154e+02 1.16033e-06 2 -1.744515339509198e+02 1.961386083690476e+01 1.94065e+02 7.83723e-05 3 -9.434264063441925e+01 -7.196840670697887e+01 2.23742e+01 1.20370e-07 ----------------------------------------------------------------------------------------------------- 18 Co 1 9.827254453193081e+01 -2.975193014800065e+01 1.28024e+02 2.13567e-04 2 1.312370346128654e+02 9.137207942453279e+01 3.98650e+01 6.77641e-04 3 -1.399348854151426e+02 -4.713527366089202e+01 9.27996e+01 4.02810e-04 ----------------------------------------------------------------------------------------------------- 19 Co 1 7.729683289573265e+01 1.813909887278082e+02 1.04094e+02 1.52105e-03 * 2 -1.850176791991860e+02 -1.805811786276179e+02 4.43650e+00 1.45447e-05 3 2.808250507406551e+02 1.467614438245432e+02 1.34064e+02 2.69821e-08 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.664299689675929e+02 -8.470554444136937e+01 8.17244e+01 1.62075e-03 * 2 1.486966168310718e+02 7.450033633118029e+01 7.41963e+01 1.28730e-07 3 1.790321082644816e+02 -1.905067881349116e+01 1.98083e+02 2.08768e-05 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.160467908071946e+02 1.124719836348845e+01 1.04800e+02 7.31210e-05 2 -1.091856920134882e+02 -5.706173200895270e+00 1.03480e+02 2.30902e-08 3 -7.146819369130067e+01 7.770242492168898e+00 7.92384e+01 4.14661e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.474017305116171e+02 1.077971329351950e+02 3.96046e+01 3.51140e-04 2 7.625519249321571e+00 1.692120418155904e+01 9.29568e+00 1.80052e-04 3 -2.946436261756365e+01 -4.586594296858009e+01 1.64016e+01 1.05329e-04 ----------------------------------------------------------------------------------------------------- 23 Co 1 5.650527657678244e+01 1.940736083417970e+01 3.70979e+01 9.87336e-07 2 -5.302775432152973e+01 -3.037583964462649e+01 2.26519e+01 5.72359e-08 3 3.812263175106383e+01 1.554348511077304e+01 2.25791e+01 4.40540e-08 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.092020593985114e+01 -6.376946576546541e+01 2.28493e+01 1.10126e-03 * 2 -2.927889063670881e+00 3.947026871403008e+00 6.87492e+00 1.80519e-07 3 1.411367747614878e+02 7.560404495238302e+01 6.55327e+01 1.94420e-05 ----------------------------------------------------------------------------------------------------- 25 Co 1 -5.622901790794442e+01 3.814012077575929e+00 6.00430e+01 1.81575e-07 2 -1.756951651283197e+01 -3.966077775498384e+01 2.20913e+01 6.90779e-07 3 -5.773423076843096e+01 -6.558417420360439e+01 7.84994e+00 3.63125e-05 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.157196662358696e+01 -2.000110467617182e+01 1.57086e+00 6.78294e-06 2 7.770388539455179e+01 9.033261308683448e+00 6.86706e+01 3.56953e-08 3 1.760181171215525e+01 6.040531904378145e+00 1.15613e+01 2.75904e-08 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.054280290687394e+02 1.184750655835911e+01 9.35805e+01 1.06229e-04 2 -3.736460575038803e+01 1.444370431235414e+01 5.18083e+01 4.60244e-08 3 7.472493857059749e+01 8.647783110014352e+00 6.60772e+01 4.76774e-05 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.514135961030259e+02 -3.546999004639281e+00 1.47867e+02 2.74989e-04 2 1.236220929641195e+02 3.063511098347239e+01 9.29870e+01 1.05736e-04 3 7.045823986852214e+01 5.484492641660869e+01 1.56133e+01 6.10522e-05 ----------------------------------------------------------------------------------------------------- 29 Co 1 -3.654360983852690e+01 -3.573193845730052e+01 8.11671e-01 1.85845e-05 2 6.856402905203096e+01 -5.707920079409125e+01 1.25643e+02 1.70961e-08 3 1.458205668324698e+02 6.183875150882874e+01 8.39818e+01 3.21404e-04 ----------------------------------------------------------------------------------------------------- 30 Co 1 6.046440218032978e+01 1.860328522979208e+01 4.18611e+01 1.08698e-07 2 8.816097667154038e+01 4.393246731511267e+01 4.42285e+01 3.50312e-08 3 2.883449302263492e+01 1.572983679606504e+01 1.31047e+01 1.19337e-04 ----------------------------------------------------------------------------------------------------- 31 Co 1 4.716149702940723e+01 1.918401027370109e+00 4.52431e+01 3.74574e-05 2 -6.717827014436084e+00 -1.942162283627613e+01 1.27038e+01 3.17106e-05 3 6.316871049563280e+01 2.459232508812887e+01 3.85764e+01 1.64642e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 5.482707913873201e+00 4.015127371849886e+00 1.46758e+00 1.34357e-06 2 3.651095249522380e+01 3.509121325599873e+00 3.30018e+01 4.50338e-07 3 4.872573974266735e+01 -1.138628591072337e+00 4.98644e+01 1.97371e-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 discontinuities. 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 = 2.570972442626953 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.265774478030908e+01 -1.112913424607923e+01 1.15286e+01 9.28123e-07 2 -2.166848323125189e+01 -1.060801915371075e+01 1.10605e+01 1.74821e-06 3 -2.207262799192437e+01 -1.029069371652293e+01 1.17819e+01 1.57267e-08 ----------------------------------------------------------------------------------------------------- 2 Ni 1 8.722139723025432e+00 9.213905265549522e+00 4.91766e-01 1.95187e-06 2 4.413154597682001e+00 3.394062405978651e-01 4.07375e+00 6.90610e-07 3 -4.210752947610471e+01 2.751624869925905e+00 4.48592e+01 5.63861e-06 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.600240580431641e+01 1.111575773343485e+01 4.88665e+00 2.65449e-08 2 -5.560926613059042e+01 -1.332927019607996e+01 4.22800e+01 6.84136e-07 3 -5.383357421519539e+00 6.977886961918587e+00 1.23612e+01 7.98943e-05 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.515392256736988e+01 -1.127424042740341e+01 4.38797e+01 1.37422e-05 2 2.367741087389743e+01 2.754050611561108e+01 3.86310e+00 6.42830e-05 * 3 -1.838832864675097e+01 -6.273821578609180e+00 1.21145e+01 1.89573e-08 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.820977061395958e+00 3.393681825626617e-01 6.48161e+00 1.61100e-06 2 -1.391352989803456e+01 -7.233182986448461e+00 6.68035e+00 2.15696e-07 3 -1.865526225329117e+01 -1.082396363497771e+01 7.83130e+00 1.24316e-06 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.122821924604763e+01 6.183043841208943e+00 5.04518e+00 1.41810e-07 2 -9.859539203943656e+00 -4.659226329116350e-01 9.39362e+00 2.86982e-07 3 -1.762231379159482e+01 -1.173515592303933e+01 5.88716e+00 4.46751e-07 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.001258639790829e+01 1.186606447616695e+01 8.14652e+00 9.46311e-08 2 -1.689016041197081e+01 -1.126923813078538e+01 5.62092e+00 1.96053e-07 3 -6.238128318458376e+00 2.145192437408317e+00 8.38332e+00 2.52710e-07 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.982692220694734e+01 1.398871879770898e+01 2.58382e+01 1.88829e-07 2 -1.700198052589082e+01 -6.986533870452260e+00 1.00154e+01 5.71536e-09 3 -3.535151032693680e+01 -9.013921609723752e+00 2.63376e+01 3.67394e-05 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.897631294740670e+01 -8.966711090573755e+00 1.00096e+01 1.92651e-06 2 9.640655028249492e+00 5.734544660876687e+00 3.90611e+00 3.11944e-06 3 -1.070653036766599e+01 -4.634205066267727e+00 6.07233e+00 2.41346e-08 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.636043563327245e+00 2.002172458370944e+00 7.63822e+00 2.80051e-09 2 1.714689701566440e+01 9.650667351698597e-01 1.61818e+01 2.06039e-06 3 -2.374054350846643e+01 1.985285570948158e+00 2.57258e+01 2.56872e-06 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.856286198653707e+01 -3.843081949897392e+01 1.32042e-01 1.55310e-04 * 2 2.929444189692855e+01 1.174353182709144e+01 1.75509e+01 2.20071e-06 3 -4.790086340582159e+01 -3.189745498844879e+01 1.60034e+01 2.63335e-04 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.951175590229102e+01 -1.447108686182969e+01 2.50407e+01 2.41994e-05 * 2 2.265439729819168e+01 3.537642574940273e+00 1.91168e+01 5.77270e-06 3 -2.354570488869631e+01 -1.783193340448920e+01 5.71377e+00 5.02468e-06 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.303487346166630e+01 -1.413633172053462e+01 1.10146e+00 2.46781e-06 2 -1.142181417074546e+01 -3.641858575559531e+00 7.77996e+00 5.94237e-08 3 -2.882472519181264e+01 2.329806311917923e+00 3.11545e+01 4.94129e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.760213564308505e+01 9.231110218525700e+00 8.37103e+00 6.48706e-08 2 2.358703331716312e+01 1.271027409484210e+01 1.08768e+01 6.63489e-07 3 -2.039649066383546e+01 -1.010623173941622e+01 1.02903e+01 1.15464e-06 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.181874372463271e+01 5.802400818873527e-02 3.17607e+01 1.61900e-09 2 -9.825084921083738e+00 1.262911301067572e+00 1.10880e+01 1.01252e-08 3 1.436072851530437e+01 1.333614079393438e+01 1.02459e+00 1.25472e-08 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.193695684963352e+01 -2.553928849709262e+01 3.60233e+00 9.95286e-06 2 3.611359852917689e+01 4.558766916830543e-01 3.56577e+01 4.47850e-06 3 -2.464150283223121e+01 -2.391677581749530e+01 7.24727e-01 1.22601e-05 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.279257244098547e+01 5.434904465859955e-01 3.33361e+01 3.43054e-09 2 -4.426151925662479e+01 -1.152402874095275e+01 3.27375e+01 1.29985e-05 3 1.731488346004811e+01 1.600037388036357e+01 1.31451e+00 4.26609e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.033826975443142e+01 -1.229036907040490e+01 1.95210e+00 3.92584e-05 * 2 -1.265430012811845e+01 -1.019471392340805e+01 2.45959e+00 5.34932e-07 3 2.201113435792730e+01 1.054727110872062e+01 1.14639e+01 3.73126e-05 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.216247603626000e+01 1.130138325768458e+01 8.61093e-01 1.95860e-07 2 -4.425109208497874e+01 -9.313226474765658e+00 3.49379e+01 2.51764e-08 3 2.457939881518644e+01 -2.308185938886711e+00 2.68876e+01 6.14073e-06 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.079135408559122e+01 -8.183962560372718e+00 3.26074e+01 5.52180e-08 2 1.388659681918599e+01 1.111162004309881e+01 2.77498e+00 3.25397e-08 3 2.943609245601908e+01 -1.545584048719327e+00 3.09817e+01 1.31989e-06 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.284430131533481e+00 -1.469947740444608e+01 1.14150e+01 2.31246e-05 * 2 -4.741198918468856e+01 -3.021218765957596e+00 4.43908e+01 2.17134e-06 3 5.890998095541130e+00 4.049559370150273e+00 1.84144e+00 1.07024e-07 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.504553877817933e+01 7.769698382015824e-01 4.42686e+01 1.74053e-06 2 8.468320306025316e+00 1.204970935048899e+01 3.58139e+00 2.30927e-06 3 -1.165945378467089e+01 -2.494385042825497e+00 9.16507e+00 1.60919e-05 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.643707423317132e+01 8.060113683400884e+00 8.37696e+00 7.06963e-08 2 -1.664941754715191e+01 -7.907741153120748e+00 8.74168e+00 1.81370e-08 3 1.606179510950841e+01 7.925347446491764e+00 8.13645e+00 7.32286e-08 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.337747929938088e+00 -6.195543743855476e+00 7.53329e+00 1.04928e-06 2 -1.001692622264953e+01 7.842917514169968e-01 1.08012e+01 7.53849e-07 3 3.782585176192339e+01 -2.567793645582544e+00 4.03936e+01 1.53649e-05 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.037931141882245e+01 1.995855225396495e+00 4.23752e+01 8.57171e-09 2 1.140988108223317e+01 1.070854080880818e+00 1.03390e+01 8.46314e-05 * 3 1.428477173830338e+01 4.011107702961166e+00 1.02737e+01 8.07811e-05 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.219974448909452e+01 1.758295629393697e+01 5.38321e+00 6.82886e-07 2 2.723733816749828e+01 -7.940636436115097e+00 3.51780e+01 1.15027e-05 3 3.095350609455046e+01 1.854607613879391e+01 1.24074e+01 1.39521e-08 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.568915109474304e+01 -3.762332924726907e+00 1.19268e+01 1.33642e-04 * 2 1.159207425606360e+01 -2.754360303623927e+00 1.43464e+01 3.56181e-06 3 2.813438911208582e+01 -3.400854145294378e+00 3.15352e+01 1.77665e-06 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.922176228021902e+00 1.007041151654650e+00 6.92922e+00 8.43840e-09 2 3.968375691859499e+00 -6.160305237709517e-01 4.58441e+00 2.68150e-03 * 3 6.216472598327758e+00 -7.629358577181112e-01 6.97941e+00 1.19195e-08 ----------------------------------------------------------------------------------------------------- 29 Ni 1 4.904013948338110e+01 4.009964381460177e+01 8.94050e+00 1.31442e-04 * 2 2.955342360745771e+01 1.671966289864681e+01 1.28338e+01 5.08263e-06 3 3.558661941980299e+01 3.625855637386066e+01 6.71937e-01 1.27002e-07 ----------------------------------------------------------------------------------------------------- 30 Ni 1 4.372264061046667e+01 2.213902928057865e+01 2.15836e+01 9.37344e-08 2 1.428754259403534e+01 -3.827756638162285e+00 1.81153e+01 1.48252e-06 3 3.765264266051142e+01 2.577551304694092e+01 1.18771e+01 3.81799e-06 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.586855822459911e+01 -5.840893775033232e-01 2.64526e+01 4.89165e-07 2 1.716546570150640e+01 3.488591028885808e+00 1.36769e+01 8.29322e-07 3 2.052615838026380e+01 -3.880386816623023e-01 2.09142e+01 1.00187e-05 ----------------------------------------------------------------------------------------------------- 32 Ni 1 6.819687620220780e+00 2.159239687179944e+00 4.66045e+00 3.88205e-07 2 2.733849613490444e+01 1.118582671397426e+00 2.62199e+01 1.96995e-08 3 1.639943029447740e+01 -2.647935358339022e+00 1.90474e+01 2.42922e-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 discontinuities. 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 = 2.246336193222 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -3.110234394082165e+01 -5.281131688286869e+00 2.58212e+01 4.55198e-06 2 -2.729973825891528e+01 -5.076323072626389e+00 2.22234e+01 5.84452e-05 3 -2.329907984593704e+01 -5.248337491009812e+00 1.80507e+01 4.74281e-08 ----------------------------------------------------------------------------------------------------- 2 Co 1 2.046347936712901e+01 1.826125202631547e+01 2.20223e+00 1.41876e-04 * 2 2.485968453038619e+01 5.365161195143029e+00 1.94945e+01 1.87476e-04 * 3 -6.001564018793083e+01 -3.325746981496840e+01 2.67582e+01 4.34578e-05 ----------------------------------------------------------------------------------------------------- 3 Al 1 -5.937983247196421e+00 -5.283556966774268e+00 6.54426e-01 2.26008e-06 2 -3.362678260920917e+01 -3.391883273576715e+01 2.92050e-01 5.71682e-07 3 4.202362467076293e+00 4.456104452623427e+00 2.53742e-01 1.42834e-05 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -6.345415344905173e+01 -3.961689146466080e+01 2.38373e+01 3.80695e-05 2 2.326882541485824e+00 -4.775559889696654e+00 7.10244e+00 1.98501e-09 3 2.073102029101656e+01 3.912768675851057e+01 1.83967e+01 1.28782e-08 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.695908210127337e+01 3.924807976730813e+00 1.30343e+01 9.07111e-05 2 -4.498969267789952e+01 -2.217061287342950e+01 2.28191e+01 1.88420e-05 3 -3.293599464044712e+01 -9.621776960362208e+00 2.33142e+01 4.45174e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 4.932809032797752e+01 5.524613165802352e+01 5.91804e+00 9.44924e-06 2 -4.432624047063357e+01 -3.895333279381458e+01 5.37291e+00 5.85588e-06 3 -8.659339537157694e+00 -1.601671540351769e+01 7.35738e+00 4.83598e-06 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.078149758099021e+02 8.441629908614807e+01 2.33987e+01 2.09289e-04 * 2 -8.978449793712980e+01 -7.005525244817892e+01 1.97292e+01 1.97172e-07 3 -7.028096701321053e+01 -4.380648035560188e+01 2.64745e+01 1.97227e-04 * ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.611671081206601e+01 -2.903704274890114e+01 1.29203e+01 1.48741e-04 * 2 8.767068784414282e+01 6.720784105554195e+01 2.04628e+01 2.25660e-08 3 -6.029410264519768e+01 -3.518295546722493e+01 2.51111e+01 1.03663e-05 ----------------------------------------------------------------------------------------------------- 9 Al 1 -3.551966024528451e+01 -3.598068705660157e+01 4.61027e-01 1.11752e-05 2 5.085028012532942e+00 9.076581177704831e+00 3.99155e+00 1.25701e-08 3 -3.793448123935777e+01 -4.127225645110145e+01 3.33778e+00 7.22051e-06 ----------------------------------------------------------------------------------------------------- 10 Co 1 4.746702488172386e+00 -5.249020420488672e+00 9.99572e+00 9.46399e-05 2 2.173178058858595e+01 1.185837976798797e+01 9.87340e+00 1.02439e-05 3 -2.930919498087120e+01 -1.857024808467609e+01 1.07389e+01 6.04035e-05 ----------------------------------------------------------------------------------------------------- 11 Al 1 -2.178156478347569e+01 -1.907752386605474e+01 2.70404e+00 2.33915e-05 2 -2.712369839654660e+00 6.135363103855065e+00 8.84773e+00 1.59916e-07 3 -8.052716223400310e+00 -6.794389205008254e+00 1.25833e+00 2.04811e-05 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.870304602799211e+01 -1.706968756480253e+01 1.16334e+01 9.02955e-05 2 3.321216266860277e+01 1.736839501863764e+01 1.58438e+01 1.79250e-08 3 -4.303479533488475e+00 5.678841717854017e+00 9.98232e+00 2.12189e-05 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.554925311064732e+01 -3.009907556998287e+01 5.45018e+00 5.02158e-08 2 1.693546202071774e+01 2.281966272504856e+01 5.88420e+00 2.62196e-05 3 -4.524479540217993e+01 -5.223700007672750e+01 6.99220e+00 1.42430e-07 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.041807633764586e+01 2.056181186081142e+01 1.43736e-01 1.11354e-07 2 3.066078577567681e+01 3.078217266713019e+01 1.21387e-01 5.57660e-06 3 -1.672672028111025e+01 -1.697684940760636e+01 2.50129e-01 2.15533e-06 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.992001822644809e+01 3.009005661236376e+01 9.82996e+00 2.71298e-06 2 3.233222888671106e-01 -1.123870591339344e+01 1.15620e+01 1.04276e-05 3 1.659793918526278e+00 9.413094770088367e+00 7.75330e+00 7.47242e-07 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.081351159972829e-01 -4.726443518122386e+00 5.03458e+00 1.53873e-07 2 3.485653411154297e+01 2.786102014123888e+01 6.99551e+00 4.23839e-08 3 -1.032752874403634e+01 -5.220657093598410e+00 5.10687e+00 5.26564e-06 ----------------------------------------------------------------------------------------------------- 17 Co 1 -5.186952786534285e+01 -2.589536422337877e+01 2.59742e+01 7.91366e-06 2 -2.608569777902631e+01 9.746270238354628e+00 3.58320e+01 1.36219e-07 3 -2.689235398386651e+01 -2.753696611571608e+01 6.44612e-01 5.44328e-05 ----------------------------------------------------------------------------------------------------- 18 Co 1 -5.099117150146649e+00 -2.930338680639840e+01 2.42043e+01 4.12936e-05 2 1.395715725389490e+01 -9.714346994447006e-01 1.49286e+01 8.38941e-09 3 1.205101864483126e+01 1.504102679361730e+01 2.99001e+00 2.78243e-06 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.163889427303261e+01 2.151284206224705e+01 1.26052e-01 1.40367e-06 2 -3.209218024443014e+01 -3.046164028489527e+00 2.90460e+01 7.71273e-06 3 5.621872399075006e+01 2.528840138349513e+01 3.09303e+01 1.06667e-06 ----------------------------------------------------------------------------------------------------- 20 Co 1 -4.796410189121250e+01 -1.198077329090736e+01 3.59833e+01 8.56873e-06 2 -1.030556485881910e+01 -2.109043731463229e+01 1.07849e+01 7.16366e-08 3 3.950870275149776e+01 9.990985584157951e+00 2.95177e+01 4.38642e-08 ----------------------------------------------------------------------------------------------------- 21 Co 1 -5.710243701087107e+01 -5.298496444291607e+01 4.11747e+00 3.18891e-04 * 2 -6.173746248183051e+01 -3.442207452467012e+01 2.73154e+01 6.65909e-07 3 9.571058483062646e+01 9.257262582127444e+01 3.13796e+00 6.46400e-05 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.770252747518605e+01 2.136040823985102e+01 3.63421e+01 1.50408e-04 * 2 8.508656135869538e+01 6.767850930202964e+01 1.74081e+01 4.05036e-04 * 3 -5.090961000091202e+01 -6.719418225779845e+01 1.62846e+01 2.71271e-08 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.047219294140621e+01 5.689669406570664e+00 1.47825e+01 7.90031e-08 2 -9.424918843020886e+01 -8.186717639961613e+01 1.23820e+01 3.52718e-05 3 9.783307342000325e+01 6.927692602908046e+01 2.85561e+01 1.73178e-04 * ----------------------------------------------------------------------------------------------------- 24 Al 1 -6.587362606074253e+00 -4.707453553576643e+00 1.87991e+00 1.11726e-08 2 -2.710959375307674e+01 -2.977503093326694e+01 2.66544e+00 5.39742e-09 3 4.671847155732765e+01 5.063940172413560e+01 3.92093e+00 1.74939e-05 ----------------------------------------------------------------------------------------------------- 25 Co 1 -3.385420567853354e+01 -6.390851129712856e+00 2.74634e+01 1.93930e-05 2 1.634723792811949e+01 -5.118285426490832e+00 2.14655e+01 1.56757e-04 * 3 -1.634198838854809e+00 -4.266934217734046e+00 2.63274e+00 7.03158e-08 ----------------------------------------------------------------------------------------------------- 26 Co 1 3.369288804875734e+00 -4.966981682465472e+00 8.33627e+00 3.30684e-07 2 3.171771732097365e+01 1.108573162036400e+01 2.06320e+01 4.83861e-06 3 7.566109078832130e+00 1.225183742506786e+00 6.34093e+00 2.86619e-06 ----------------------------------------------------------------------------------------------------- 27 Ni 1 9.541505149478331e+00 -5.433829711099157e+00 1.49753e+01 6.41699e-06 2 1.278456399724612e+01 -7.146271086816408e+00 1.99308e+01 1.03163e-05 3 4.074333424008967e+01 8.306720954382779e+00 3.24366e+01 1.07788e-04 * ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.051629277385566e+01 -1.077908929088480e+01 2.62797e-01 6.14989e-07 2 8.215978804856437e+00 9.687477836907060e+00 1.47150e+00 5.61037e-06 3 8.589334757322897e+00 9.958716453436235e+00 1.36938e+00 2.05676e-06 ----------------------------------------------------------------------------------------------------- 29 Al 1 2.429201556024267e+01 3.115033803514874e+01 6.85832e+00 1.26144e-06 2 -1.800226012731812e+01 -1.312426854985113e+01 4.87799e+00 5.77665e-07 3 -2.446362494146635e+01 -3.075765491659120e+01 6.29403e+00 4.06826e-05 ----------------------------------------------------------------------------------------------------- 30 Al 1 4.003547516086193e+01 4.263456130406752e+01 2.59909e+00 6.11450e-06 2 3.328604224099801e+01 3.580294960812166e+01 2.51691e+00 2.65553e-06 3 -2.565602883473650e+00 -2.499626441235987e+00 6.59764e-02 2.65743e-07 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.835238470721570e+01 1.958641809502738e+01 8.76597e+00 2.32347e-06 2 -5.075568712853175e+00 -1.659987418449507e+01 1.15243e+01 3.07792e-06 3 2.849831048884153e+01 1.947616423417235e+01 9.02215e+00 6.08181e-07 ----------------------------------------------------------------------------------------------------- 32 Al 1 -1.420508325427286e+01 -1.057020186154683e+01 3.63488e+00 9.33566e-07 2 5.833924889367988e+01 6.687491389891274e+01 8.53567e+00 1.80901e-05 3 5.381859048615678e+01 5.601013112421449e+01 2.19154e+00 2.53108e-06 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 1.53676e+01 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. === Verification check vc-forces-numerical-derivative end (2019-07-11 05:38:28) ===