!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 Supported species : H He W 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 = H | a0 = 4.375 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.417769099403160e+00 -1.417769099394029e+00 9.13092e-12 6.59146e-11 2 -2.098885977517982e+00 -2.098885977520610e+00 2.62812e-12 3.30740e-10 3 -1.853518259360095e+00 -1.853518259356832e+00 3.26228e-12 4.14064e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -5.458468454588822e-01 -5.458468454728667e-01 1.39845e-11 2.89405e-11 2 -3.568793601143596e-01 -3.568793600978192e-01 1.65404e-11 4.45323e-10 3 -2.855672343571066e+00 -2.855672343571158e+00 9.23706e-14 2.51159e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.610688602644596e-01 1.610688602660146e-01 1.55498e-12 2.10933e-11 2 -2.148307166433749e+00 -2.148307166442206e+00 8.45679e-12 6.95799e-11 3 -2.333421251912391e-01 -2.333421252052527e-01 1.40136e-11 2.65637e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.281193612607185e+00 -2.281193612608348e+00 1.16218e-12 6.35856e-11 2 6.481625464446660e-01 6.481625464492080e-01 4.54203e-12 1.06754e-10 3 7.361068184871663e-01 7.361068184975318e-01 1.03655e-11 2.67819e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 2.107773448613163e-01 2.107773448689093e-01 7.59304e-12 8.07402e-11 2 -2.854865555565755e+00 -2.854865555580199e+00 1.44440e-11 3.69460e-11 3 -1.676145700594846e+00 -1.676145700598471e+00 3.62466e-12 3.60953e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 2.043535945268582e+00 2.043535945263463e+00 5.11857e-12 4.40947e-10 2 -1.224757970679411e-01 -1.224757970675205e-01 4.20580e-13 3.32334e-11 3 -2.399827423106079e+00 -2.399827423098716e+00 7.36344e-12 1.39826e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 1.835983479262259e+00 1.835983479255235e+00 7.02483e-12 5.00431e-11 2 -3.070696789308351e+00 -3.070696789334958e+00 2.66067e-11 7.40807e-11 3 -1.255423442122632e+00 -1.255423442127634e+00 5.00200e-12 2.36186e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -8.828433652316779e-01 -8.828433652262401e-01 5.43787e-12 1.83471e-11 2 -1.503105136892408e+00 -1.503105136896410e+00 4.00147e-12 5.91669e-11 3 4.741778941494172e-01 4.741778941455946e-01 3.82266e-12 1.29451e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -2.483894316303415e+00 -2.483894316310463e+00 7.04725e-12 9.16232e-11 2 2.715968308199191e-01 2.715968308058312e-01 1.40878e-11 1.93847e-10 3 -3.028832809924179e+00 -3.028832809917927e+00 6.25189e-12 1.25575e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.423086826499635e+00 -1.423086826484435e+00 1.52005e-11 9.16442e-11 2 4.054483476675502e+00 4.054483476677061e+00 1.55875e-12 6.48335e-11 3 -3.029991044771934e+00 -3.029991044770085e+00 1.84874e-12 3.80076e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.713869547884100e+00 -1.713869547880727e+00 3.37308e-12 8.78249e-11 2 -1.442775962642986e+00 -1.442775962634524e+00 8.46212e-12 9.33545e-10 * 3 1.347263990003632e+00 1.347263989990540e+00 1.30917e-11 2.31567e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -2.271548511069823e+00 -2.271548511058930e+00 1.08926e-11 5.23430e-11 2 2.520575989051305e+00 2.520575989028107e+00 2.31983e-11 3.82876e-11 3 -3.185756649777249e-01 -3.185756649951681e-01 1.74432e-11 5.66548e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 1.122126358383462e+00 1.122126358356883e+00 2.65792e-11 3.33125e-11 2 -9.630057502795912e-01 -9.630057502709458e-01 8.64542e-12 3.39150e-11 3 -4.705852139878107e+00 -4.705852139856733e+00 2.13731e-11 3.55981e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 2.149225521652895e+00 2.149225521653631e+00 7.36300e-13 3.46899e-10 2 1.861088059476113e+00 1.861088059476654e+00 5.40679e-13 1.09407e-10 3 -1.702804671807409e+00 -1.702804671829536e+00 2.21274e-11 1.04426e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 4.387578193907847e+00 4.387578193905561e+00 2.28528e-12 1.98641e-10 2 -9.396385276966367e-02 -9.396385276564508e-02 4.01859e-12 4.38425e-10 3 2.461359808034383e-02 2.461359807507318e-02 5.27065e-12 3.01454e-12 ----------------------------------------------------------------------------------------------------- 16 H 1 6.888883378624301e-01 6.888883378605256e-01 1.90448e-12 2.65105e-10 2 4.576945126479193e+00 4.576945126454098e+00 2.50946e-11 4.35483e-11 3 1.959088399802998e+00 1.959088399809714e+00 6.71596e-12 5.69367e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.862313225575840e+00 -2.862313225590918e+00 1.50777e-11 6.30873e-12 2 -1.719765406154759e+00 -1.719765406142236e+00 1.25226e-11 1.69913e-11 3 -5.504597022090922e-01 -5.504597022196240e-01 1.05318e-11 1.54944e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 2.292926297813627e-01 2.292926297996353e-01 1.82726e-11 1.00839e-10 2 1.127838836528479e+00 1.127838836544053e+00 1.55742e-11 4.30060e-11 3 -1.300106849626218e+00 -1.300106849618459e+00 7.75935e-12 1.48231e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 3.438448302643620e-01 3.438448302506632e-01 1.36988e-11 2.26524e-10 2 -3.300248703475761e+00 -3.300248703478141e+00 2.38076e-12 3.42317e-11 3 1.986960013133785e+00 1.986960013136946e+00 3.16192e-12 3.42424e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.385639647294485e+00 -2.385639647299540e+00 5.05462e-12 2.15771e-10 2 7.139833316746788e-01 7.139833316765420e-01 1.86329e-12 3.07447e-11 3 2.201649276795863e+00 2.201649276774758e+00 2.11058e-11 1.51308e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -7.018365486142102e-01 -7.018365486272932e-01 1.30830e-11 9.48466e-11 2 -2.477083631319204e+00 -2.477083631326116e+00 6.91269e-12 1.36111e-10 3 8.256787235240370e-01 8.256787235294165e-01 5.37947e-12 4.35956e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 3.195741148094736e+00 3.195741148106734e+00 1.19988e-11 8.23261e-11 2 1.194574325336913e+00 1.194574325335511e+00 1.40132e-12 8.08873e-11 3 1.279422062315001e+00 1.279422062341631e+00 2.66294e-11 9.50366e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 1.279421335440102e+00 1.279421335455893e+00 1.57907e-11 2.38061e-11 2 -7.335575556536880e-01 -7.335575556809349e-01 2.72470e-11 6.15192e-10 3 1.946403892174949e+00 1.946403892187614e+00 1.26652e-11 2.76214e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.285047364368216e+00 1.285047364370821e+00 2.60525e-12 1.00977e-10 2 3.103443121534236e-01 3.103443121723488e-01 1.89251e-11 5.26234e-11 3 2.711520205798860e+00 2.711520205776979e+00 2.18816e-11 1.29678e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.333031137575646e+00 -2.333031137573420e+00 2.22578e-12 1.36577e-10 2 -1.083661329583465e+00 -1.083661329580187e+00 3.27782e-12 2.58147e-10 3 8.469839028940432e-02 8.469839030799728e-02 1.85930e-11 5.97674e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.047524701541636e-01 -2.047524701918357e-01 3.76720e-11 9.98772e-11 2 3.740826489610007e+00 3.740826489628009e+00 1.80016e-11 3.89995e-11 3 -1.784268404991510e+00 -1.784268405035845e+00 4.43345e-11 1.00751e-09 * ----------------------------------------------------------------------------------------------------- 27 H 1 -3.242645384426810e-01 -3.242645384371635e-01 5.51753e-12 4.90004e-11 2 -2.151175723364799e+00 -2.151175723418511e+00 5.37113e-11 8.54486e-10 * 3 2.969289222996808e+00 2.969289222928538e+00 6.82694e-11 2.86146e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.254124501634680e+00 -3.254124501617952e+00 1.67284e-11 4.08602e-10 2 2.257999149357121e+00 2.257999149388097e+00 3.09761e-11 3.57643e-11 3 1.813149926366337e+00 1.813149926336909e+00 2.94282e-11 6.61415e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -3.433027525991661e-01 -3.433027526284352e-01 2.92691e-11 5.49655e-11 2 -9.309859906439966e-01 -9.309859906655663e-01 2.15697e-11 2.81055e-10 3 5.783732177911377e-01 5.783732178001618e-01 9.02411e-12 1.82228e-09 * ----------------------------------------------------------------------------------------------------- 30 H 1 2.230040594092288e+00 2.230040594076587e+00 1.57008e-11 1.40389e-10 2 2.400553292044246e+00 2.400553292042598e+00 1.64802e-12 7.25691e-11 3 1.699381010211755e-01 1.699381010187768e-01 2.39869e-12 4.09556e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 2.523045122887360e+00 2.523045122884167e+00 3.19256e-12 1.02967e-10 2 -8.336461251442616e-01 -8.336461251379974e-01 6.26421e-12 5.34962e-11 3 2.405604145003632e+00 2.405604144973553e+00 3.00795e-11 2.37774e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 1.743699879957077e+00 1.743699879977202e+00 2.01250e-11 9.43587e-11 2 2.206114048281154e+00 2.206114048289709e+00 8.55493e-12 8.72422e-11 3 3.180882704397586e+00 3.180882704436233e+00 3.86473e-11 1.04402e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.19520e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = He | a0 = 4.5 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 1.378209268616868e+00 1.378209268621986e+00 5.11724e-12 4.65947e-11 2 1.472746071498707e+00 1.472746071497860e+00 8.47544e-13 3.30052e-11 3 1.659283354377106e+00 1.659283354392845e+00 1.57387e-11 3.04443e-11 ----------------------------------------------------------------------------------------------------- 2 He 1 -2.217237178977433e+00 -2.217237178994906e+00 1.74731e-11 1.95614e-10 2 -2.212696334440848e+00 -2.212696334432704e+00 8.14371e-12 7.37339e-11 3 9.253909006493157e-01 9.253909006486948e-01 6.20948e-13 6.40695e-11 ----------------------------------------------------------------------------------------------------- 3 He 1 2.843413973104160e+00 2.843413973107735e+00 3.57492e-12 3.17835e-11 2 2.265565370910784e+00 2.265565370907504e+00 3.28004e-12 8.61098e-11 3 -2.630576702477867e+00 -2.630576702498498e+00 2.06315e-11 1.50036e-10 ----------------------------------------------------------------------------------------------------- 4 He 1 1.906584462265512e+00 1.906584462273722e+00 8.21032e-12 3.91354e-11 2 -6.071660983442431e-01 -6.071660983543837e-01 1.01407e-11 2.07266e-10 3 7.875933300011229e-02 7.875933300959358e-02 9.48129e-12 3.26855e-11 ----------------------------------------------------------------------------------------------------- 5 He 1 -1.074506661996057e+00 -1.074506662014779e+00 1.87212e-11 6.13301e-11 2 1.824087626724316e+00 1.824087626707121e+00 1.71945e-11 2.62512e-11 3 1.722950491786974e+00 1.722950491795968e+00 8.99347e-12 2.23730e-11 ----------------------------------------------------------------------------------------------------- 6 He 1 -1.418642250741430e+00 -1.418642250723125e+00 1.83049e-11 5.45197e-11 2 1.270664428149005e+00 1.270664428112472e+00 3.65326e-11 1.35500e-10 3 7.866184377867796e-01 7.866184377905864e-01 3.80673e-12 9.21044e-11 ----------------------------------------------------------------------------------------------------- 7 He 1 -9.210339043864297e-01 -9.210339044000677e-01 1.36380e-11 1.97934e-11 2 8.277474334492123e-01 8.277474334459306e-01 3.28171e-12 5.29941e-11 3 -4.224187527842523e-01 -4.224187527784655e-01 5.78676e-12 1.38791e-10 ----------------------------------------------------------------------------------------------------- 8 He 1 3.339526559794538e+00 3.339526559798006e+00 3.46834e-12 9.58562e-11 2 -1.911726872115671e+00 -1.911726872196360e+00 8.06888e-11 3.98085e-10 3 1.529307886440926e+00 1.529307886385838e+00 5.50879e-11 5.79662e-10 ----------------------------------------------------------------------------------------------------- 9 He 1 1.267876963895104e+00 1.267876963957204e+00 6.21003e-11 1.33013e-10 2 -1.018197144555749e+00 -1.018197144554438e+00 1.31117e-12 3.55338e-12 3 3.883450090054221e-01 3.883450090066952e-01 1.27315e-12 7.16230e-11 ----------------------------------------------------------------------------------------------------- 10 He 1 1.146365357086220e+00 1.146365357089109e+00 2.88880e-12 4.76317e-11 2 -1.509953061736536e+00 -1.509953061733602e+00 2.93343e-12 1.31757e-10 3 1.623805136867592e+00 1.623805136859787e+00 7.80531e-12 2.69527e-11 ----------------------------------------------------------------------------------------------------- 11 He 1 -7.656013292330102e-01 -7.656013292790618e-01 4.60516e-11 1.74058e-10 2 3.012089362455620e+00 3.012089362428704e+00 2.69158e-11 4.56146e-11 3 -2.533705682301801e+00 -2.533705682337645e+00 3.58438e-11 3.93438e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 1.531254767880511e+00 1.531254767875644e+00 4.86677e-12 9.17675e-11 2 -1.143917677822384e+00 -1.143917677855521e+00 3.31375e-11 1.10996e-10 3 1.709864108527666e+00 1.709864108539405e+00 1.17386e-11 7.39389e-11 ----------------------------------------------------------------------------------------------------- 13 He 1 1.990129180699701e+00 1.990129180685221e+00 1.44806e-11 3.17928e-11 2 1.960438945280512e+00 1.960438945333229e+00 5.27167e-11 8.33285e-11 3 1.344012709911212e+00 1.344012709910698e+00 5.14699e-13 7.06180e-11 ----------------------------------------------------------------------------------------------------- 14 He 1 -8.540653247768292e-01 -8.540653247912271e-01 1.43979e-11 3.45346e-10 2 -7.072915977864235e-01 -7.072915977827486e-01 3.67484e-12 3.50348e-11 3 5.277606452278991e-01 5.277606452243441e-01 3.55505e-12 3.76835e-10 ----------------------------------------------------------------------------------------------------- 15 He 1 -1.258266703878431e+00 -1.258266703948234e+00 6.98039e-11 3.13758e-10 2 -1.897018117425374e+00 -1.897018117424277e+00 1.09668e-12 7.87859e-11 3 8.155863643330001e-01 8.155863643376868e-01 4.68670e-12 4.46062e-11 ----------------------------------------------------------------------------------------------------- 16 He 1 -7.366659093438686e-01 -7.366659093650249e-01 2.11563e-11 1.28782e-10 2 1.617913120805742e-01 1.617913120365537e-01 4.40205e-11 1.45597e-10 3 -2.542730515290736e+00 -2.542730515282891e+00 7.84484e-12 9.64059e-10 * ----------------------------------------------------------------------------------------------------- 17 He 1 -8.583370208742589e-01 -8.583370208347878e-01 3.94711e-11 4.08040e-11 2 1.457210974177501e+00 1.457210974162191e+00 1.53100e-11 6.81029e-11 3 1.915137722056419e+00 1.915137722059760e+00 3.34022e-12 8.28391e-11 ----------------------------------------------------------------------------------------------------- 18 He 1 1.953090409934594e+00 1.953090409930616e+00 3.97793e-12 1.46500e-10 2 -3.049549027941049e+00 -3.049549027920350e+00 2.06990e-11 7.88117e-10 * 3 2.687551578854295e+00 2.687551578862992e+00 8.69704e-12 1.62448e-10 ----------------------------------------------------------------------------------------------------- 19 He 1 -7.120805255151779e-01 -7.120805255698066e-01 5.46287e-11 1.76953e-11 2 1.035846926774090e+00 1.035846926775060e+00 9.70113e-13 3.46629e-11 3 -1.432406678546097e+00 -1.432406678562397e+00 1.63005e-11 8.61116e-11 ----------------------------------------------------------------------------------------------------- 20 He 1 4.191565362792105e-01 4.191565362422487e-01 3.69618e-11 1.30109e-10 2 -8.229601386090704e-01 -8.229601386160292e-01 6.95888e-12 9.94805e-11 3 -2.001574215049639e+00 -2.001574215091248e+00 4.16094e-11 3.69889e-10 ----------------------------------------------------------------------------------------------------- 21 He 1 -1.439698907019900e+00 -1.439698906980003e+00 3.98963e-11 1.41793e-09 * 2 1.175855882029320e+00 1.175855882023366e+00 5.95368e-12 5.44013e-10 3 -9.343442107511140e-01 -9.343442107420401e-01 9.07385e-12 2.17599e-10 ----------------------------------------------------------------------------------------------------- 22 He 1 -1.738682958638999e+00 -1.738682958650602e+00 1.16032e-11 6.15794e-10 2 1.300258815024137e+00 1.300258815002936e+00 2.12006e-11 1.03610e-10 3 -5.503195291572851e-01 -5.503195293289794e-01 1.71694e-10 9.13731e-11 ----------------------------------------------------------------------------------------------------- 23 He 1 -3.133009020487790e-01 -3.133009020412509e-01 7.52809e-12 1.98441e-10 2 1.350743659840613e-01 1.350743659836991e-01 3.62238e-13 1.36261e-11 3 -9.426596250612597e-01 -9.426596250694967e-01 8.23708e-12 6.74251e-10 * ----------------------------------------------------------------------------------------------------- 24 He 1 -1.051036281375340e+00 -1.051036281383934e+00 8.59335e-12 8.92184e-11 2 2.926675572729392e+00 2.926675572700461e+00 2.89306e-11 1.06091e-10 3 -1.238672789901848e+00 -1.238672789901892e+00 4.44089e-14 1.01646e-10 ----------------------------------------------------------------------------------------------------- 25 He 1 -1.348136114664489e+00 -1.348136114660113e+00 4.37628e-12 7.28941e-10 * 2 1.381861527771850e+00 1.381861527768222e+00 3.62843e-12 1.08759e-10 3 3.545676947977042e-01 3.545676947958847e-01 1.81943e-12 3.55436e-10 ----------------------------------------------------------------------------------------------------- 26 He 1 -1.420778128035571e+00 -1.420778128011447e+00 2.41243e-11 3.93083e-11 2 -6.994285671561130e-01 -6.994285671625680e-01 6.45495e-12 6.05685e-10 3 8.896490514861193e-01 8.896490515103659e-01 2.42466e-11 7.12070e-11 ----------------------------------------------------------------------------------------------------- 27 He 1 2.254175447757413e+00 2.254175447754662e+00 2.75158e-12 4.04818e-11 2 1.445426820466190e+00 1.445426820462774e+00 3.41527e-12 1.19381e-10 3 -1.599050800474698e+00 -1.599050800487388e+00 1.26898e-11 9.72944e-11 ----------------------------------------------------------------------------------------------------- 28 He 1 1.248900094029318e+00 1.248900094011302e+00 1.80165e-11 5.68736e-11 2 -1.235802914467174e+00 -1.235802914470284e+00 3.11018e-12 2.40417e-10 3 -9.531193613201271e-01 -9.531193612902236e-01 2.99035e-11 9.60378e-11 ----------------------------------------------------------------------------------------------------- 29 He 1 -2.417060151518738e+00 -2.417060151543359e+00 2.46216e-11 5.30378e-10 2 -4.154765278751301e+00 -4.154765278757633e+00 6.33271e-12 5.60440e-10 3 5.888976416824631e-01 5.888976417195748e-01 3.71118e-11 4.44393e-10 ----------------------------------------------------------------------------------------------------- 30 He 1 -3.092399528674818e-01 -3.092399528700469e-01 2.56500e-12 1.92962e-10 2 4.717108922888396e-01 4.717108922663553e-01 2.24842e-11 1.30652e-10 3 -1.228707580520359e+00 -1.228707580544858e+00 2.44988e-11 7.66656e-11 ----------------------------------------------------------------------------------------------------- 31 He 1 -4.816716850582494e-01 -4.816716850518903e-01 6.35908e-12 5.35122e-10 2 -1.453102759357066e+00 -1.453102759346527e+00 1.05387e-11 7.86337e-10 * 3 8.933883285820983e-01 8.933883285594950e-01 2.26033e-11 3.48805e-11 ----------------------------------------------------------------------------------------------------- 32 He 1 5.735886960732428e-02 5.735886960627187e-02 1.05242e-12 1.18416e-10 2 -1.701476737285109e+00 -1.701476737280613e+00 4.49596e-12 6.12246e-11 3 -1.430589951736024e+00 -1.430589951708252e+00 2.77713e-11 6.43106e-11 ----------------------------------------------------------------------------------------------------- * 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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 3.11990e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 3.7925853729248047 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -2.374260794656638e+00 -2.374260794718440e+00 6.18017e-11 9.15219e-09 * 2 -4.510087100088988e+00 -4.510087100091240e+00 2.25153e-12 4.32355e-10 3 -1.003176562950696e+00 -1.003176562878492e+00 7.22047e-11 3.73119e-09 ----------------------------------------------------------------------------------------------------- 2 W 1 4.394298925425477e+00 4.394298925341939e+00 8.35376e-11 9.10306e-10 2 4.190320908762708e+00 4.190320908849370e+00 8.66613e-11 7.07882e-10 3 1.240755303655713e+00 1.240755303635508e+00 2.02043e-11 6.53863e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 -3.506527239064803e-01 -3.506527238318117e-01 7.46686e-11 7.39617e-10 2 7.382985552197696e-01 7.382985551518991e-01 6.78705e-11 1.66339e-09 3 -7.827231802713407e-01 -7.827231803109218e-01 3.95811e-11 7.24985e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 7.280976944034797e-01 7.280976943901476e-01 1.33321e-11 4.18567e-10 2 3.207832215560245e+00 3.207832216131362e+00 5.71118e-10 4.00727e-09 3 7.418042998289749e-01 7.418043001041328e-01 2.75158e-10 2.71390e-09 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.133823508936328e+00 -2.133823508778532e+00 1.57796e-10 4.96581e-10 2 -1.909302260982925e+00 -1.909302261428528e+00 4.45603e-10 8.39073e-10 3 -1.476261516973979e+00 -1.476261516799654e+00 1.74325e-10 4.70158e-08 * ----------------------------------------------------------------------------------------------------- 6 W 1 7.106409278111006e-01 7.106409277763426e-01 3.47580e-11 4.10232e-10 2 3.787830711506195e+00 3.787830711505700e+00 4.95159e-13 4.72701e-10 3 -7.114029899268138e-01 -7.114029900151536e-01 8.83398e-11 7.91244e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 1.365510813961910e+00 1.365510813635356e+00 3.26554e-10 4.88694e-10 2 -2.790071173559296e+00 -2.790071173360093e+00 1.99202e-10 7.58263e-10 3 1.670784082369669e+00 1.670784082533695e+00 1.64026e-10 8.98290e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -2.071280498828394e+00 -2.071280498679816e+00 1.48578e-10 3.73826e-09 2 5.681322610757668e+00 5.681322610789453e+00 3.17852e-11 1.35034e-09 3 -4.616989742873663e+00 -4.616989742987400e+00 1.13737e-10 4.04260e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.410844403848843e+00 -1.410844403812358e+00 3.64844e-11 1.59877e-09 2 -4.661252878866683e+00 -4.661252878704442e+00 1.62241e-10 3.36002e-09 3 -1.561948565032954e+00 -1.561948565320032e+00 2.87078e-10 5.51638e-09 ----------------------------------------------------------------------------------------------------- 10 W 1 5.220624748581675e+00 5.220624748380629e+00 2.01045e-10 3.06333e-10 2 2.961582080838956e+00 2.961582080696650e+00 1.42307e-10 7.03723e-10 3 -3.584869631987266e+00 -3.584869631788123e+00 1.99143e-10 7.73809e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.996652559046172e+00 -1.996652559112374e+00 6.62017e-11 6.01402e-10 2 -4.226652992851390e+00 -4.226652992795430e+00 5.59597e-11 9.10449e-09 * 3 -2.778737816963951e+00 -2.778737816380507e+00 5.83444e-10 1.43743e-08 * ----------------------------------------------------------------------------------------------------- 12 W 1 -2.799827207610562e+00 -2.799827207047174e+00 5.63388e-10 1.09949e-09 2 1.663721995136811e+00 1.663721995191644e+00 5.48328e-11 1.81620e-10 3 5.598203857621543e+00 5.598203857774238e+00 1.52695e-10 2.56690e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.297163847164126e+00 -2.297163847062232e+00 1.01894e-10 8.74579e-10 2 -3.304557065024810e+00 -3.304557065087474e+00 6.26637e-11 5.47555e-10 3 1.264821209812903e+00 1.264821209971835e+00 1.58932e-10 1.15950e-09 ----------------------------------------------------------------------------------------------------- 14 W 1 1.745612949029807e+00 1.745612948941072e+00 8.87352e-11 3.77870e-10 2 3.859332325352545e+00 3.859332325491270e+00 1.38725e-10 5.91806e-10 3 -1.669397966005894e+00 -1.669397966013162e+00 7.26796e-12 1.56414e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 1.217934583244249e+00 1.217934582749181e+00 4.95068e-10 4.59380e-10 2 -7.952770417647359e+00 -7.952770417685707e+00 3.83471e-11 1.05492e-10 3 -2.918866863093759e+00 -2.918866862537683e+00 5.56076e-10 2.06103e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 3.809668351861151e+00 3.809668351953027e+00 9.18758e-11 4.89998e-10 2 2.425207096101309e+00 2.425207095730517e+00 3.70792e-10 5.39594e-09 3 -8.227741969568015e+00 -8.227741969932396e+00 3.64381e-10 2.55767e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -9.606443403424104e-01 -9.606443405255141e-01 1.83104e-10 9.57801e-11 2 -3.230127362040105e+00 -3.230127362061308e+00 2.12035e-11 4.18291e-10 3 -4.037515962611507e+00 -4.037515962550881e+00 6.06262e-11 7.97402e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -5.784782795142808e+00 -5.784782795094351e+00 4.84572e-11 6.97329e-09 2 -1.844481632937935e+00 -1.844481634329424e+00 1.39149e-09 2.18555e-09 3 2.040111997355067e+00 2.040111997398767e+00 4.37002e-11 1.45103e-08 * ----------------------------------------------------------------------------------------------------- 19 W 1 4.095465305495773e+00 4.095465305737898e+00 2.42125e-10 2.17941e-09 2 -6.198281084569811e-01 -6.198281084155309e-01 4.14502e-11 1.43332e-09 3 8.370804213523654e-01 8.370804216176670e-01 2.65302e-10 2.05060e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.070791984220457e+00 -1.070791984244757e+00 2.42999e-11 4.00687e-10 2 5.101299254916257e+00 5.101299254855190e+00 6.10667e-11 4.30748e-10 3 2.688217057186514e+00 2.688217057069623e+00 1.16891e-10 2.77877e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 -1.704106097643105e+00 -1.704106097569767e+00 7.33382e-11 5.92886e-10 2 -4.690420672351396e+00 -4.690420672565192e+00 2.13795e-10 1.88451e-09 3 4.254548604149851e-01 4.254548607097351e-01 2.94750e-10 1.46074e-09 ----------------------------------------------------------------------------------------------------- 22 W 1 3.913459261885494e+00 3.913459262146442e+00 2.60948e-10 5.98967e-10 2 3.454921533832345e+00 3.454921533821179e+00 1.11657e-11 1.48723e-09 3 -1.742855018802519e+00 -1.742855018929583e+00 1.27064e-10 8.28754e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 2.829807152514894e+00 2.829807152655357e+00 1.40463e-10 1.74333e-09 2 -2.461092347950568e+00 -2.461092347975731e+00 2.51625e-11 6.43912e-10 3 2.713847340765308e+00 2.713847340814671e+00 4.93632e-11 1.14394e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.564518935590095e+00 -5.564518935645754e+00 5.56595e-11 1.45454e-10 2 -3.498729247249702e-01 -3.498729247406024e-01 1.56322e-11 2.06219e-10 3 1.546001220177323e+00 1.546001220189876e+00 1.25533e-11 7.18357e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 1.072560216743368e+00 1.072560216901187e+00 1.57819e-10 1.32556e-09 2 -4.437946335501743e-02 -4.437946320803789e-02 1.46980e-10 1.05903e-09 3 -7.636063588243765e-02 -7.636063601204139e-02 1.29604e-10 2.71813e-09 ----------------------------------------------------------------------------------------------------- 26 W 1 -8.802678193426789e+00 -8.802678193501748e+00 7.49587e-11 3.44790e-09 2 2.229031218264717e+00 2.229031218248792e+00 1.59242e-11 9.86753e-10 3 6.164340797783309e+00 6.164340799133265e+00 1.34996e-09 2.66502e-09 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.785571169307262e+00 -1.785571169166638e+00 1.40625e-10 2.06453e-09 2 -3.185644171717585e-01 -3.185644170979196e-01 7.38389e-11 2.44059e-09 3 6.332324568706181e-01 6.332324561937852e-01 6.76833e-10 9.55714e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 2.281245921342593e+00 2.281245921422075e+00 7.94826e-11 7.46103e-10 2 -1.638051540138231e+00 -1.638051540207858e+00 6.96267e-11 2.76138e-09 3 -1.393462460023406e+00 -1.393462459909642e+00 1.13764e-10 2.89176e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 3.223606608796669e+00 3.223606609711851e+00 9.15183e-10 5.57536e-09 2 -3.012750627446176e+00 -3.012750627808030e+00 3.61853e-10 2.54132e-09 3 4.305583383522001e+00 4.305583384018114e+00 4.96112e-10 8.74382e-09 * ----------------------------------------------------------------------------------------------------- 30 W 1 2.299066116194182e+00 2.299066116081333e+00 1.12849e-10 2.28422e-09 2 5.318062457144269e+00 5.318062457078534e+00 6.57350e-11 1.42657e-09 3 6.586637538109268e+00 6.586637538037023e+00 7.22444e-11 4.69808e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 3.342370195327509e-01 3.342370196943810e-01 1.61630e-10 1.27131e-09 2 2.272056285329324e+00 2.272056285071751e+00 2.57573e-10 2.69961e-09 3 -1.429922823599920e+00 -1.429922823629225e+00 2.93046e-11 4.80116e-11 ----------------------------------------------------------------------------------------------------- 32 W 1 1.865762462845897e+00 1.865762462902169e+00 5.62721e-11 3.63857e-10 2 6.734437368714696e-01 6.734437371541383e-01 2.82669e-10 1.59296e-09 3 -4.446421202574384e-01 -4.446421201282501e-01 1.29188e-10 8.12084e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 3.31188e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H He W | a0 = 3.8211012155261406 | (Configuration in file "config-HHeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.352138932543071e-02 -1.352138932871617e-02 3.28546e-12 1.42034e-12 2 -2.542423010555088e-02 -2.542423010757818e-02 2.02729e-12 4.97738e-11 3 -3.874346355478495e-02 -3.874346355089462e-02 3.89033e-12 5.87035e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 1.813388975501150e-02 1.813388976641657e-02 1.14051e-11 9.35182e-12 2 1.760888276260086e-02 1.760888277527446e-02 1.26736e-11 3.37310e-11 3 -1.679890819409354e-01 -1.679890819514459e-01 1.05105e-11 6.76467e-11 ----------------------------------------------------------------------------------------------------- 3 W 1 -8.740075912803502e-01 -8.740075912578484e-01 2.25018e-11 5.08179e-09 * 2 2.082321555499784e+00 2.082321555473428e+00 2.63563e-11 1.06247e-10 3 2.581781425817052e+00 2.581781425801609e+00 1.54428e-11 4.38412e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 -1.014841695670234e-01 -1.014841695658202e-01 1.20323e-12 1.09771e-11 2 1.166035572857814e-01 1.166035572664551e-01 1.93262e-11 2.01941e-11 3 1.002682750152028e-02 1.002682749921969e-02 2.30060e-12 2.56771e-10 ----------------------------------------------------------------------------------------------------- 5 He 1 4.230982275879462e-01 4.230982275641477e-01 2.37986e-11 3.83026e-11 2 -6.558190569159050e-01 -6.558190569114937e-01 4.41136e-12 4.42024e-11 3 -5.845156504636335e-01 -5.845156504674281e-01 3.79463e-12 3.51470e-11 ----------------------------------------------------------------------------------------------------- 6 W 1 4.852924022332675e-02 4.852924022427989e-02 9.53140e-13 6.59889e-11 2 -1.073516319209705e-01 -1.073516319239963e-01 3.02582e-12 5.79800e-11 3 5.872825690568960e-01 5.872825691042759e-01 4.73799e-11 6.30825e-09 * ----------------------------------------------------------------------------------------------------- 7 He 1 -9.118416732799364e-02 -9.118416732108020e-02 6.91344e-12 3.97059e-11 2 -6.251806518601976e-01 -6.251806518633762e-01 3.17868e-12 2.05146e-11 3 3.375021643577791e-01 3.375021643434189e-01 1.43602e-11 2.89966e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 -7.345260356034350e-01 -7.345260356597395e-01 5.63045e-11 2.18042e-10 2 -1.971954605813420e-01 -1.971954605960682e-01 1.47262e-11 3.39969e-11 3 1.071426244709923e+00 1.071426244741533e+00 3.16092e-11 8.69058e-11 ----------------------------------------------------------------------------------------------------- 9 He 1 -5.837801445822605e-01 -5.837801445823975e-01 1.37002e-13 5.50687e-11 2 -8.327884570510663e-01 -8.327884570472515e-01 3.81484e-12 3.14948e-11 3 -2.969762915196323e-01 -2.969762915229049e-01 3.27260e-12 1.29750e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 -1.909256451976266e+00 -1.909256451940962e+00 3.53042e-11 2.28505e-10 2 1.277914790717827e+00 1.277914790712258e+00 5.56977e-12 1.07190e-10 3 1.949351023301904e+00 1.949351023332838e+00 3.09339e-11 1.21238e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -8.547970936986177e-02 -8.547970937783265e-02 7.97089e-12 2.09583e-11 2 8.926220504056701e-02 8.926220503519737e-02 5.36964e-12 6.31628e-12 3 5.718070539112943e-02 5.718070537996945e-02 1.11600e-11 3.33751e-11 ----------------------------------------------------------------------------------------------------- 12 W 1 1.884704176941720e+00 1.884704176943955e+00 2.23510e-12 1.04242e-10 2 3.842567127182181e-02 3.842567128612221e-02 1.43004e-11 5.05229e-11 3 -4.939721200167888e-01 -4.939721199824294e-01 3.43594e-11 3.10738e-10 ----------------------------------------------------------------------------------------------------- 13 He 1 -3.675016358351147e-01 -3.675016358134104e-01 2.17043e-11 8.94087e-11 2 1.186845539499145e+00 1.186845539500241e+00 1.09623e-12 1.05426e-10 3 -7.276647697989569e-01 -7.276647697848669e-01 1.40900e-11 2.59029e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 1.044818265547447e-02 1.044818265394351e-02 1.53096e-12 2.21199e-11 2 -1.004686604996167e-02 -1.004686604603512e-02 3.92655e-12 5.20517e-12 3 -2.672196849997287e-02 -2.672196849817288e-02 1.79998e-12 1.14173e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 3.789553982094241e-02 3.789553981735591e-02 3.58650e-12 1.78839e-11 2 7.967384089940019e-02 7.967384088310103e-02 1.62992e-11 4.12902e-10 * 3 5.063783175997632e-03 5.063783157665237e-03 1.83324e-11 4.72563e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 6.773509891340030e-03 6.773509892676970e-03 1.33694e-12 7.95752e-12 2 6.219518839868137e-03 6.219518845896760e-03 6.02862e-12 1.23804e-11 3 7.334462339242635e-02 7.334462338257039e-02 9.85596e-12 2.62992e-11 ----------------------------------------------------------------------------------------------------- 17 W 1 9.866920048209014e-01 9.866920046902060e-01 1.30695e-10 3.03052e-09 * 2 5.032340722210805e-01 5.032340721554238e-01 6.56567e-11 3.97217e-10 3 -7.206672180837207e-01 -7.206672180335527e-01 5.01680e-11 9.70090e-11 ----------------------------------------------------------------------------------------------------- 18 W 1 -5.580484924150529e-01 -5.580484921668432e-01 2.48210e-10 4.61669e-10 * 2 -1.830803056465106e+00 -1.830803056066404e+00 3.98702e-10 4.04060e-09 * 3 -1.970866842226145e+00 -1.970866842229163e+00 3.01759e-12 3.24095e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 1.956777968507487e-01 1.956777968481485e-01 2.60025e-12 2.23382e-12 2 -1.982511593418728e-01 -1.982511593496789e-01 7.80606e-12 5.51114e-11 3 1.837654359795437e-01 1.837654359708589e-01 8.68480e-12 5.13726e-11 ----------------------------------------------------------------------------------------------------- 20 W 1 2.006559683225630e-01 2.006559683235738e-01 1.01077e-12 6.74724e-11 2 -4.826603381467908e-01 -4.826603381304445e-01 1.63463e-11 1.16255e-10 3 -1.083627882448112e+00 -1.083627882455203e+00 7.09122e-12 1.76594e-08 * ----------------------------------------------------------------------------------------------------- 21 He 1 1.026484673580510e+00 1.026484673588270e+00 7.75957e-12 2.00040e-10 2 -6.403120397244314e-01 -6.403120397127089e-01 1.17225e-11 5.03865e-10 * 3 3.840759548915998e-01 3.840759548855602e-01 6.03956e-12 1.09629e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.865113867376414e-02 -2.865113864948278e-02 2.42814e-11 1.28716e-11 2 -2.291352585963643e-01 -2.291352585910155e-01 5.34880e-12 1.88120e-11 3 -1.651641413763429e-01 -1.651641413692999e-01 7.04309e-12 6.02135e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -4.783056510739243e-03 -4.783056510979333e-03 2.40089e-13 5.57388e-12 2 -4.637553057179718e-03 -4.637553062908769e-03 5.72905e-12 4.44608e-11 3 7.760896071646030e-03 7.760896074566612e-03 2.92058e-12 3.87281e-13 ----------------------------------------------------------------------------------------------------- 24 He 1 4.292000095622309e-01 4.292000095738834e-01 1.16525e-11 2.07800e-11 2 1.251059475198002e-01 1.251059474982734e-01 2.15267e-11 5.47104e-10 * 3 3.583785273165409e-01 3.583785273342313e-01 1.76904e-11 6.65050e-10 * ----------------------------------------------------------------------------------------------------- 25 He 1 -3.684993431181074e-01 -3.684993431248499e-01 6.74250e-12 1.28221e-10 2 4.698022220745720e-01 4.698022220750108e-01 4.38816e-13 3.85649e-11 3 -3.270132885370306e-01 -3.270132885549935e-01 1.79629e-11 3.90838e-11 ----------------------------------------------------------------------------------------------------- 26 He 1 5.718989012066474e-01 5.718989012102957e-01 3.64830e-12 4.14780e-11 2 -3.071885764011964e-01 -3.071885764045703e-01 3.37391e-12 5.50966e-11 3 1.267198229981134e-01 1.267198229998585e-01 1.74513e-12 3.66887e-12 ----------------------------------------------------------------------------------------------------- 27 He 1 6.210206431765908e-01 6.210206431792394e-01 2.64866e-12 1.81564e-11 2 6.687731990925471e-01 6.687731991139667e-01 2.14196e-11 1.50062e-10 3 2.757522030121343e-01 2.757522030445780e-01 3.24437e-11 1.32810e-12 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.104520552137704e-01 -2.104520552093572e-01 4.41325e-12 3.17613e-11 2 -3.262444237705516e-01 -3.262444237726489e-01 2.09727e-12 1.43828e-10 3 -1.342313004383242e+00 -1.342313004523670e+00 1.40427e-10 1.35334e-09 * ----------------------------------------------------------------------------------------------------- 29 He 1 -4.207210075555398e-01 -4.207210075685233e-01 1.29834e-11 8.67811e-11 2 4.931364005934150e-01 4.931364005911269e-01 2.28811e-12 6.36459e-11 3 5.110082168918940e-01 5.110082168693998e-01 2.24942e-11 5.16341e-11 ----------------------------------------------------------------------------------------------------- 30 W 1 9.452782153480472e-01 9.452782153577393e-01 9.69202e-12 3.89511e-10 2 -8.409312100209261e-01 -8.409312100148852e-01 6.04083e-12 1.10611e-10 3 -1.755391892080197e+00 -1.755391892109093e+00 2.88962e-11 5.38305e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -6.913048445785223e-02 -6.913048446438330e-02 6.53107e-12 1.30795e-11 2 1.464785612219049e-01 1.464785612217762e-01 1.28619e-13 3.56611e-11 3 2.753760602499132e-01 2.753760602456237e-01 4.28957e-12 1.74739e-11 ----------------------------------------------------------------------------------------------------- 32 He 1 -9.854641069314386e-01 -9.854641069125598e-01 1.88788e-11 5.94125e-11 2 1.256400546929740e-02 1.256400546924342e-02 5.39811e-14 3.91510e-11 3 9.058311308134803e-01 9.058311308217765e-01 8.29614e-12 5.64444e-11 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 3.62030e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.62030e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.62030e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.