!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 Supported species : Hf Nb Ta Ti Zr 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 = Hf | a0 = 4.493375015258792 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 3.452179491953384e-01 3.452179492077877e-01 1.24493e-11 6.93373e-11 2 -4.034919242828915e-01 -4.034919242907001e-01 7.80859e-12 6.46515e-11 3 -6.236888206693287e-01 -6.236888206486800e-01 2.06487e-11 1.86121e-10 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -5.907346018507517e-01 -5.907346018391195e-01 1.16321e-11 2.96356e-11 2 5.293699991137503e-01 5.293699991204855e-01 6.73528e-12 9.80711e-11 3 8.374255646772868e-01 8.374255646914005e-01 1.41137e-11 9.03198e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 7.665322942567571e-01 7.665322942613263e-01 4.56923e-12 9.51414e-10 2 1.356590903323079e-01 1.356590903410333e-01 8.72541e-12 1.04891e-09 3 -3.919757098596385e-01 -3.919757098677482e-01 8.10962e-12 2.23630e-10 ----------------------------------------------------------------------------------------------------- 4 Hf 1 6.817883367105358e-01 6.817883366977089e-01 1.28270e-11 1.43032e-10 2 1.244738109631252e+00 1.244738109627078e+00 4.17399e-12 5.80881e-10 3 6.820165113015967e-01 6.820165113142952e-01 1.26985e-11 2.60346e-10 ----------------------------------------------------------------------------------------------------- 5 Hf 1 3.881350766751610e-01 3.881350766518322e-01 2.33288e-11 2.73826e-10 2 1.742515102906584e-01 1.742515102692299e-01 2.14284e-11 2.03015e-10 3 3.777648815361863e-01 3.777648815543017e-01 1.81154e-11 1.05785e-10 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -7.552043256612778e-01 -7.552043256647167e-01 3.43892e-12 2.18318e-10 2 4.139317160557701e-01 4.139317160761007e-01 2.03306e-11 2.97896e-10 3 6.045034619326223e-01 6.045034619364701e-01 3.84781e-12 6.52588e-10 ----------------------------------------------------------------------------------------------------- 7 Hf 1 6.788687006858127e-01 6.788687006845944e-01 1.21836e-12 1.89611e-10 2 -1.571610449739801e+00 -1.571610449723150e+00 1.66507e-11 1.28311e-10 3 -1.880299682808592e+00 -1.880299682810530e+00 1.93801e-12 9.34430e-11 ----------------------------------------------------------------------------------------------------- 8 Hf 1 -1.637678220420503e+00 -1.637678220428091e+00 7.58771e-12 2.51451e-09 * 2 -1.573894568631940e+00 -1.573894568594905e+00 3.70353e-11 1.12444e-10 3 -9.165114191626684e-01 -9.165114191175894e-01 4.50791e-11 8.43200e-10 ----------------------------------------------------------------------------------------------------- 9 Hf 1 -1.755009470322129e-01 -1.755009470395290e-01 7.31606e-12 6.89736e-10 2 -1.231663133285800e+00 -1.231663133272636e+00 1.31641e-11 7.04999e-10 3 -7.764476376264071e-01 -7.764476376426980e-01 1.62909e-11 5.08281e-11 ----------------------------------------------------------------------------------------------------- 10 Hf 1 -7.391769556616435e-01 -7.391769556790522e-01 1.74086e-11 6.91865e-10 2 4.892939131204073e-01 4.892939131354133e-01 1.50061e-11 4.84894e-10 3 -7.016305483837625e-01 -7.016305483705194e-01 1.32431e-11 1.29561e-10 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -7.588265397924775e-01 -7.588265397471776e-01 4.52999e-11 3.32705e-09 * 2 -1.043335036436546e+00 -1.043335036479951e+00 4.34044e-11 1.27186e-10 3 5.181267370094854e-01 5.181267369244567e-01 8.50288e-11 5.54540e-10 ----------------------------------------------------------------------------------------------------- 12 Hf 1 3.452073089490226e-01 3.452073089536045e-01 4.58195e-12 3.79987e-11 2 5.496454549392348e-01 5.496454549355925e-01 3.64231e-12 1.29587e-10 3 8.208699845827346e-01 8.208699846043004e-01 2.15657e-11 8.83202e-10 ----------------------------------------------------------------------------------------------------- 13 Hf 1 -1.001126188223888e+00 -1.001126188273436e+00 4.95479e-11 2.23198e-10 2 -1.878737412562412e+00 -1.878737412569205e+00 6.79257e-12 7.74303e-11 3 -2.530194384850864e+00 -2.530194384856223e+00 5.35882e-12 9.93476e-11 ----------------------------------------------------------------------------------------------------- 14 Hf 1 7.537802878269703e-01 7.537802878434228e-01 1.64525e-11 1.35427e-10 2 1.021133134106774e+00 1.021133134130245e+00 2.34712e-11 2.18103e-11 3 -5.492050920551836e-01 -5.492050920460583e-01 9.12537e-12 6.14201e-11 ----------------------------------------------------------------------------------------------------- 15 Hf 1 2.409441003371184e+00 2.409441003434727e+00 6.35429e-11 2.95226e-10 2 -4.287639765713651e-01 -4.287639765648624e-01 6.50274e-12 2.51506e-10 3 1.196428000865605e+00 1.196428000910393e+00 4.47882e-11 2.36914e-10 ----------------------------------------------------------------------------------------------------- 16 Hf 1 7.765197791973785e-01 7.765197791923942e-01 4.98424e-12 5.21280e-11 2 2.170218648978969e+00 2.170218649081877e+00 1.02908e-10 3.59304e-11 3 1.067327553685471e+00 1.067327553689536e+00 4.06519e-12 1.69223e-10 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -9.029747534352507e-01 -9.029747534281334e-01 7.11731e-12 9.42776e-10 2 -4.077473592113729e-02 -4.077473591783727e-02 3.30002e-12 5.11498e-11 3 -6.470484053547619e-01 -6.470484053498773e-01 4.88465e-12 8.67206e-12 ----------------------------------------------------------------------------------------------------- 18 Hf 1 3.894349824676910e-01 3.894349824718856e-01 4.19453e-12 3.22863e-09 * 2 2.110849217214088e+00 2.110849217208362e+00 5.72653e-12 7.55671e-11 3 -4.776256752356515e-01 -4.776256752145926e-01 2.10589e-11 2.44658e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 7.091815927278591e-01 7.091815927425139e-01 1.46548e-11 2.35873e-10 2 -1.150531741795643e+00 -1.150531741812623e+00 1.69800e-11 3.84643e-10 3 1.212717405426206e+00 1.212717405416337e+00 9.86988e-12 5.07138e-10 ----------------------------------------------------------------------------------------------------- 20 Hf 1 3.352647988704903e-01 3.352647989128864e-01 4.23961e-11 2.18545e-11 2 1.066549091288027e+00 1.066549091288566e+00 5.39346e-13 7.12830e-12 3 -3.642600484775566e-01 -3.642600485300766e-01 5.25200e-11 2.17496e-10 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -8.634746468344373e-01 -8.634746468192336e-01 1.52037e-11 6.99837e-10 2 -1.337142746560070e-01 -1.337142746547375e-01 1.26948e-12 4.44240e-10 3 5.208667440946323e-01 5.208667440890320e-01 5.60030e-12 3.96706e-10 ----------------------------------------------------------------------------------------------------- 22 Hf 1 1.549666035398383e-01 1.549666036491411e-01 1.09303e-10 2.80043e-10 2 1.771947140040786e+00 1.771947140047629e+00 6.84319e-12 2.25532e-10 3 2.098589211491556e+00 2.098589211533733e+00 4.21769e-11 2.67700e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 -5.031098674420716e-01 -5.031098674386646e-01 3.40705e-12 4.26162e-10 2 7.160059056723528e-01 7.160059056691105e-01 3.24230e-12 1.75522e-10 3 -3.583916307364832e-01 -3.583916307442374e-01 7.75419e-12 2.42746e-10 ----------------------------------------------------------------------------------------------------- 24 Hf 1 5.658754114078569e-01 5.658754114203849e-01 1.25280e-11 1.22489e-09 2 5.763614561058872e-01 5.763614560875687e-01 1.83185e-11 1.95172e-10 3 -8.005007945422979e-01 -8.005007945587994e-01 1.65015e-11 7.94061e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -7.225290339277900e-01 -7.225290339456847e-01 1.78947e-11 3.31862e-10 2 -1.234805157380233e+00 -1.234805157335109e+00 4.51235e-11 7.91298e-11 3 -1.562334383114469e-01 -1.562334383033241e-01 8.12281e-12 2.04559e-10 ----------------------------------------------------------------------------------------------------- 26 Hf 1 -5.075640694256466e-01 -5.075640694416577e-01 1.60111e-11 2.95938e-10 2 9.447662964124276e-01 9.447662965148691e-01 1.02441e-10 3.52041e-10 3 -1.312787699081478e+00 -1.312787699192915e+00 1.11436e-10 3.55390e-10 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.326747170243418e-01 7.326747169620654e-01 6.22764e-11 3.25764e-10 2 -2.624392062787738e+00 -2.624392063098900e+00 3.11162e-10 2.30403e-10 3 4.802269289428897e-01 4.802269288672665e-01 7.56231e-11 2.48409e-10 ----------------------------------------------------------------------------------------------------- 28 Hf 1 -1.328440815721490e+00 -1.328440815756046e+00 3.45559e-11 1.74508e-10 2 1.117103159713688e+00 1.117103159683704e+00 2.99842e-11 2.86938e-10 3 4.797901883548634e-01 4.797901883756732e-01 2.08098e-11 1.82249e-10 ----------------------------------------------------------------------------------------------------- 29 Hf 1 -4.459020884741365e-01 -4.459020884326518e-01 4.14847e-11 2.04008e-10 2 -1.043440166013531e+00 -1.043440166018796e+00 5.26534e-12 2.41422e-10 3 1.095457338365833e+00 1.095457338355643e+00 1.01910e-11 1.03574e-09 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.682496957421269e-01 -2.682496957530514e-01 1.09245e-11 4.10042e-10 2 2.998966912181613e-01 2.998966912569249e-01 3.87636e-11 4.16635e-10 3 -7.024349211658883e-01 -7.024349211633458e-01 2.54252e-12 1.56140e-10 ----------------------------------------------------------------------------------------------------- 31 Hf 1 4.345220042001391e-01 4.345220042184127e-01 1.82737e-11 5.26729e-10 2 -1.552486060071468e+00 -1.552486060107436e+00 3.59677e-11 8.68914e-11 3 7.204729562344870e-01 7.204729562401064e-01 5.61939e-12 1.69131e-10 ----------------------------------------------------------------------------------------------------- 32 Hf 1 7.330819025393260e-01 7.330819025557417e-01 1.64156e-11 2.19930e-10 2 5.799201659019713e-01 5.799201659490422e-01 4.70709e-11 2.19053e-10 3 4.766524398205542e-01 4.766524397665650e-01 5.39892e-11 3.18077e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 7.05331e-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 = Nb | a0 = 4.168177604675293 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.242957735110129e+00 1.242957735076725e+00 3.34042e-11 9.95033e-11 2 1.287918619100198e+00 1.287918619132457e+00 3.22582e-11 4.60925e-11 3 1.496290081532896e+00 1.496290081523280e+00 9.61564e-12 8.17497e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -5.332538543521808e-01 -5.332538543569232e-01 4.74243e-12 2.00663e-10 2 -4.261577496866163e-01 -4.261577497467492e-01 6.01329e-11 1.67078e-10 3 6.594441958472040e-01 6.594441958756203e-01 2.84163e-11 1.18752e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -3.235954380582165e-01 -3.235954381025111e-01 4.42946e-11 2.41581e-09 * 2 1.068951156165757e+00 1.068951156159212e+00 6.54521e-12 1.28478e-09 3 -6.437563292533024e-01 -6.437563292543640e-01 1.06160e-12 3.40343e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.287577540135724e+00 1.287577540155660e+00 1.99363e-11 1.40016e-09 2 -3.422528933008872e-01 -3.422528933018735e-01 9.86378e-13 1.96436e-09 * 3 -3.250971728559131e-01 -3.250971728031815e-01 5.27317e-11 1.45219e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.864445404832289e-01 -1.864445404381830e-01 4.50459e-11 3.50614e-11 2 1.332435263290257e+00 1.332435263290464e+00 2.06501e-13 2.96172e-11 3 1.404671744977674e+00 1.404671744977935e+00 2.60236e-13 1.20061e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.277718212250409e+00 -1.277718212226792e+00 2.36164e-11 1.82102e-09 2 2.514588923931871e-01 2.514588924268886e-01 3.37015e-11 4.47521e-10 3 1.543991634697406e+00 1.543991634699277e+00 1.87073e-12 1.39735e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.151863143580387e+00 -1.151863143548497e+00 3.18892e-11 1.56094e-10 2 1.362762830168694e+00 1.362762830174183e+00 5.48916e-12 1.88821e-10 3 1.721272263740121e-02 1.721272265094533e-02 1.35441e-11 9.26566e-11 ----------------------------------------------------------------------------------------------------- 8 Nb 1 7.411676354295957e-01 7.411676353624836e-01 6.71121e-11 3.08449e-09 * 2 -5.508976919737667e-01 -5.508976919689504e-01 4.81626e-12 4.39905e-09 * 3 -3.360080483080681e-01 -3.360080483030639e-01 5.00427e-12 8.40248e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.325757390942994e+00 1.325757390944660e+00 1.66600e-12 6.96678e-11 2 -2.757707081213500e-01 -2.757707081166788e-01 4.67115e-12 1.55885e-10 3 1.501568814005497e+00 1.501568813990893e+00 1.46034e-11 2.28184e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 3.795519890518086e-01 3.795519890422882e-01 9.52044e-12 1.34895e-09 2 -1.229822947397051e+00 -1.229822947387061e+00 9.99045e-12 2.36877e-11 3 1.341863423568343e+00 1.341863423537911e+00 3.04321e-11 2.76394e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -4.689647522288653e-01 -4.689647521819255e-01 4.69398e-11 5.53610e-11 2 7.649403724789500e-01 7.649403724590845e-01 1.98654e-11 1.35335e-10 3 -3.180926551136789e-01 -3.180926551579691e-01 4.42902e-11 3.38908e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 1.110662627109648e+00 1.110662627080859e+00 2.87894e-11 1.78711e-10 2 -1.755692367319925e+00 -1.755692367347794e+00 2.78690e-11 1.40623e-10 3 6.291680298407502e-01 6.291680297996231e-01 4.11271e-11 1.10772e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 5.596981926198852e-01 5.596981926441676e-01 2.42825e-11 4.34026e-10 2 3.698388599075201e-01 3.698388599137641e-01 6.24406e-12 2.29174e-11 3 8.990103803842731e-01 8.990103803835424e-01 7.30638e-13 2.73459e-09 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.246409593632709e+00 -1.246409593583804e+00 4.89049e-11 3.39728e-10 2 -1.193842406965018e+00 -1.193842407017599e+00 5.25819e-11 2.29712e-10 3 1.040581521916283e+00 1.040581521903996e+00 1.22875e-11 5.62217e-11 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -1.493549945411953e+00 -1.493549945358373e+00 5.35807e-11 8.75440e-11 2 -9.787189740875159e-02 -9.787189743878696e-02 3.00354e-11 1.20618e-09 3 -5.046023509838855e-01 -5.046023509982541e-01 1.43686e-11 1.46239e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 2.530708790714103e-01 2.530708790470722e-01 2.43381e-11 4.62648e-10 2 -8.750154142857002e-01 -8.750154143296812e-01 4.39810e-11 2.65112e-10 3 -3.641677504970835e-01 -3.641677504512256e-01 4.58579e-11 7.86550e-11 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.379785115506984e+00 1.379785115494596e+00 1.23881e-11 5.97733e-11 2 1.600508102251397e+00 1.600508102261388e+00 9.99112e-12 4.38691e-11 3 1.551496733559954e-01 1.551496733577234e-01 1.72792e-12 1.62880e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -9.039490515668746e-01 -9.039490515725153e-01 5.64071e-12 4.58230e-09 * 2 -5.485534162334499e-01 -5.485534162869389e-01 5.34890e-11 8.75319e-11 3 7.198062739080900e-01 7.198062738940370e-01 1.40531e-11 1.66642e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -1.274160455202960e-01 -1.274160454766087e-01 4.36872e-11 2.62085e-10 2 1.387007969944508e+00 1.387007969875000e+00 6.95080e-11 1.93318e-10 3 -1.529395247437585e+00 -1.529395247449571e+00 1.19857e-11 1.87105e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.390425021071228e+00 1.390425021047147e+00 2.40812e-11 4.17642e-10 2 -2.564417398113223e-01 -2.564417398518998e-01 4.05775e-11 1.37958e-10 3 -1.482374810178499e+00 -1.482374810113012e+00 6.54869e-11 7.85048e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 3.944987223849139e-01 3.944987223755860e-01 9.32793e-12 1.03876e-09 2 1.112931898741848e+00 1.112931898737471e+00 4.37717e-12 4.62501e-10 3 2.818407049535382e-01 2.818407048920786e-01 6.14596e-11 2.72122e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.231257467601693e+00 -1.231257467620679e+00 1.89864e-11 1.81571e-10 2 -5.518767457073863e-01 -5.518767455610787e-01 1.46308e-10 4.20431e-10 3 5.654023708778169e-02 5.654023708980389e-02 2.02219e-12 2.08088e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.083329614195848e+00 -1.083329614156122e+00 3.97253e-11 1.87620e-10 2 1.196445515483438e+00 1.196445515397222e+00 8.62164e-11 4.87128e-11 3 -1.311427227872260e+00 -1.311427227869877e+00 2.38343e-12 2.52503e-09 * ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.051072980713590e-01 2.051072980595836e-01 1.17754e-11 4.67733e-10 2 -4.720189434520917e-01 -4.720189434502615e-01 1.83026e-12 2.62052e-10 3 -3.782350017112393e-01 -3.782350019066230e-01 1.95384e-10 5.01323e-11 ----------------------------------------------------------------------------------------------------- 25 Nb 1 1.299587181960627e+00 1.299587181971298e+00 1.06715e-11 1.91636e-09 * 2 4.358080720537317e-01 4.358080720429107e-01 1.08211e-11 4.00490e-10 3 -1.940301599089056e-01 -1.940301599222946e-01 1.33890e-11 3.73724e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -5.899236480141886e-01 -5.899236480179463e-01 3.75766e-12 8.29630e-11 2 -8.104251781659950e-01 -8.104251782337701e-01 6.77751e-11 1.05171e-10 3 1.109841205690054e-01 1.109841203088351e-01 2.60170e-10 4.08557e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.851482888821579e-01 -4.851482889031387e-01 2.09808e-11 4.80211e-10 2 2.286172353606482e-01 2.286172353739832e-01 1.33349e-11 1.79873e-10 3 -1.169062883369091e+00 -1.169062883248119e+00 1.20972e-10 2.60850e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.079627843246274e+00 1.079627843221646e+00 2.46279e-11 1.28960e-10 2 -1.222825470137012e+00 -1.222825470148434e+00 1.14215e-11 3.12090e-10 3 -1.296453453462536e+00 -1.296453453515102e+00 5.25664e-11 2.03720e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 4.956810640549289e-01 4.956810640483989e-01 6.53000e-12 7.12538e-10 2 2.368531544284619e-01 2.368531540743110e-01 3.54151e-10 7.99080e-10 3 -2.917558905820857e-01 -2.917558904079558e-01 1.74130e-10 9.15026e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.229031979862046e+00 -1.229031979815866e+00 4.61802e-11 5.90130e-11 2 -1.256208604931062e+00 -1.256208605039060e+00 1.07998e-10 8.53458e-10 3 2.017192307864475e-01 2.017192308326274e-01 4.61799e-11 6.74621e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.171423836992235e+00 -1.171423837042916e+00 5.06812e-11 4.73957e-10 2 -1.594251593107784e-01 -1.594251592445299e-01 6.62484e-11 4.73499e-10 3 -1.301486905306535e+00 -1.301486905273398e+00 3.31375e-11 1.40786e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 3.581231768657787e-01 3.581231768190758e-01 4.67029e-11 1.13206e-09 2 -6.113786075604348e-01 -6.113786075661540e-01 5.71920e-12 3.87680e-10 3 -6.138969032279170e-01 -6.138969032514014e-01 2.34844e-11 1.15651e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.34421e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.168983459472656 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.232308654503261e+00 1.232308654516386e+00 1.31248e-11 1.63910e-10 2 1.356459418615594e+00 1.356459418611651e+00 3.94373e-12 5.40572e-11 3 1.271222626576694e+00 1.271222626570463e+00 6.23057e-12 1.45582e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.338926553789955e+00 -1.338926553789333e+00 6.21947e-13 2.73393e-10 2 1.018545830762987e+00 1.018545830787897e+00 2.49101e-11 2.83647e-10 3 1.180153339813595e+00 1.180153339805041e+00 8.55427e-12 2.57472e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -5.673654813657469e-01 -5.673654814024750e-01 3.67281e-11 1.19734e-10 2 2.980063002731616e-01 2.980063001852045e-01 8.79571e-11 1.63059e-10 3 -6.944666040906676e-01 -6.944666041410988e-01 5.04312e-11 2.80737e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 4.567860078390755e-01 4.567860078604037e-01 2.13282e-11 1.39681e-10 2 -8.042388341919414e-01 -8.042388341947002e-01 2.75879e-12 6.85837e-10 3 -6.772852979301359e-01 -6.772852979391562e-01 9.02023e-12 1.69659e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.276826964325672e+00 1.276826964318866e+00 6.80589e-12 1.49792e-10 2 -2.677894509904149e-01 -2.677894509985035e-01 8.08864e-12 2.03944e-10 3 6.412690806024269e-01 6.412690806691685e-01 6.67416e-11 1.22937e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.265286229849635e+00 -1.265286229834192e+00 1.54428e-11 9.14380e-11 2 9.246123412335147e-02 9.246123413091496e-02 7.56349e-12 6.93651e-10 3 1.670911258025364e+00 1.670911258041471e+00 1.61078e-11 4.34635e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.526432019074654e+00 -1.526432019126131e+00 5.14773e-11 1.26533e-10 2 1.600523047548164e+00 1.600523047559815e+00 1.16516e-11 1.40433e-10 3 1.789247809628093e-01 1.789247809205428e-01 4.22665e-11 4.63083e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 2.045541621454175e+00 2.045541621349766e+00 1.04408e-10 5.55989e-10 2 6.959612806032629e-01 6.959612805733817e-01 2.98812e-11 5.29221e-10 3 -8.512876776120735e-01 -8.512876775231856e-01 8.88879e-11 3.03529e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 7.639350628977355e-01 7.639350629034131e-01 5.67757e-12 2.12733e-10 2 1.130859224561588e-02 1.130859219400382e-02 5.16121e-11 5.49486e-11 3 8.326535808753150e-01 8.326535808751502e-01 1.64868e-13 8.52348e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.400056865016232e-01 1.400056863939428e-01 1.07680e-10 2.06879e-10 2 -1.293162340852089e+00 -1.293162340836789e+00 1.53006e-11 3.35430e-10 3 1.393590014736218e+00 1.393590014843863e+00 1.07645e-10 6.01363e-12 ----------------------------------------------------------------------------------------------------- 11 Ta 1 7.089713227630974e-01 7.089713228130362e-01 4.99388e-11 2.77291e-10 2 1.116793967960412e+00 1.116793967999944e+00 3.95324e-11 5.74450e-10 3 -1.312069920891701e+00 -1.312069920900825e+00 9.12448e-12 1.44603e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.173166340561064e+00 1.173166340568567e+00 7.50333e-12 3.82890e-10 2 -1.112654749092828e+00 -1.112654749105688e+00 1.28597e-11 2.73706e-10 3 5.840086615445630e-02 5.840086609222796e-02 6.22283e-11 1.57995e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.883696687249636e-01 -2.883696687220311e-01 2.93243e-12 4.91894e-11 2 4.384021051264727e-01 4.384021051351211e-01 8.64842e-12 1.98487e-10 3 1.018443774796293e+00 1.018443774767915e+00 2.83782e-11 5.42683e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.086063606121506e+00 -1.086063606109985e+00 1.15215e-11 3.09701e-10 2 -1.327195401526577e+00 -1.327195401534200e+00 7.62346e-12 1.33972e-10 3 1.088532603780313e+00 1.088532603755787e+00 2.45255e-11 2.88358e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.525240803459374e+00 -1.525240803408634e+00 5.07399e-11 1.37491e-09 2 6.193955949696630e-01 6.193955949271195e-01 4.25435e-11 3.61849e-10 3 -7.250782681037096e-01 -7.250782680392092e-01 6.45004e-11 4.19337e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 3.293340867422959e-01 3.293340867464999e-01 4.20403e-12 4.67025e-10 2 -1.612394287426068e+00 -1.612394287450737e+00 2.46687e-11 1.28374e-10 3 -2.584580020263965e-01 -2.584580020081121e-01 1.82844e-11 1.11026e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.181557961898845e+00 1.181557961910172e+00 1.13269e-11 1.91790e-10 2 1.438199357545181e+00 1.438199357559776e+00 1.45954e-11 5.38729e-10 3 3.052304991662479e-01 3.052304991465300e-01 1.97179e-11 2.68260e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -1.681442456352815e+00 -1.681442455786467e+00 5.66347e-10 2.11611e-09 * 2 -1.456595939972093e+00 -1.456595939885379e+00 8.67144e-11 9.28784e-10 3 2.640531538837449e+00 2.640531538738693e+00 9.87566e-11 7.37318e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.333732902130872e-01 -1.333732902132469e-01 1.59622e-13 1.66367e-10 2 1.326598333756644e+00 1.326598333729661e+00 2.69835e-11 6.74891e-10 3 -1.470000493465249e+00 -1.470000493470888e+00 5.63927e-12 7.54597e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.063800597512954e+00 1.063800597561633e+00 4.86793e-11 6.22519e-10 2 -1.765364855517337e-01 -1.765364854679891e-01 8.37445e-11 2.23130e-09 * 3 -1.323444942026150e+00 -1.323444942015000e+00 1.11497e-11 4.95339e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 3.728203343866702e-01 3.728203343809938e-01 5.67640e-12 4.60045e-10 2 7.883913291443779e-01 7.883913292297506e-01 8.53727e-11 3.53699e-09 * 3 2.704503748862030e-01 2.704503748247605e-01 6.14425e-11 9.45616e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -3.369057650830760e-01 -3.369057650999578e-01 1.68819e-11 2.07109e-10 2 -9.051696540598194e-01 -9.051696540607791e-01 9.59677e-13 3.19902e-09 * 3 5.456622094955043e-01 5.456622094975708e-01 2.06657e-12 3.68414e-09 * ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.243825788074283e+00 -1.243825788104448e+00 3.01652e-11 1.24451e-10 2 1.277344168327792e+00 1.277344168327020e+00 7.71827e-13 1.63312e-10 3 -1.270135807097766e+00 -1.270135807093407e+00 4.35896e-12 2.89162e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.708476086132316e-01 -5.708476086327305e-01 1.94990e-11 5.34806e-12 2 -9.749891992761225e-01 -9.749891992348312e-01 4.12913e-11 7.53197e-10 3 -3.544618307444897e-01 -3.544618308168557e-01 7.23660e-11 2.55204e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 1.136807861086337e+00 1.136807861086121e+00 2.16271e-13 6.34071e-10 2 3.436696852782219e-01 3.436696853063360e-01 2.81141e-11 1.65293e-10 3 3.777926864237583e-01 3.777926864039362e-01 1.98221e-11 3.16168e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -9.640320543397093e-01 -9.640320543166541e-01 2.30552e-11 9.07405e-10 2 -9.005717620607776e-01 -9.005717620620746e-01 1.29696e-12 3.06716e-10 3 -8.263519988529217e-01 -8.263519988472889e-01 5.63272e-12 2.33959e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -6.665146755719344e-01 -6.665146756134157e-01 4.14813e-11 4.49263e-09 * 2 -6.057159085973532e-01 -6.057159085059856e-01 9.13677e-11 5.79836e-10 3 -5.905915012470032e-01 -5.905915012865440e-01 3.95408e-11 1.81034e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 6.805900369342835e-01 6.805900369321977e-01 2.08589e-12 1.90751e-10 2 -8.636565093179549e-01 -8.636565093055865e-01 1.23684e-11 4.19907e-10 3 -7.168686796355509e-01 -7.168686796329293e-01 2.62157e-12 5.50934e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.716079624206198e+00 1.716079624203360e+00 2.83773e-12 2.48295e-10 2 1.511773857082618e+00 1.511773857224619e+00 1.42001e-10 1.35389e-09 3 -3.935907273740515e-01 -3.935907274664638e-01 9.24124e-11 1.48160e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.639859280200685e+00 -1.639859280217861e+00 1.71758e-11 2.26000e-10 2 -1.674297136453415e+00 -1.674297136461387e+00 7.97251e-12 9.02003e-11 3 -2.903597403796067e-01 -2.903597403766235e-01 2.98317e-12 2.40683e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -7.044982530524753e-01 -7.044982530682492e-01 1.57739e-11 1.92044e-10 2 5.582833854237574e-01 5.582833854315552e-01 7.79776e-12 1.32529e-10 3 -1.372871659107106e+00 -1.372871659085350e+00 2.17553e-11 3.64446e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 1.260451370273845e+00 1.260451370223584e+00 5.02609e-11 2.92786e-09 * 2 -5.171498294180875e-01 -5.171498294339455e-01 1.58580e-11 2.02169e-09 * 3 -3.464460845480704e-01 -3.464460845487040e-01 6.33604e-13 3.24423e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 4.56397e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.133002281188965 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 3.308783804602220e-01 3.308783805074585e-01 4.72365e-11 1.20145e-10 2 2.002776461051514e-01 2.002776461477110e-01 4.25596e-11 1.33786e-10 3 3.381256865986075e-01 3.381256866038150e-01 5.20756e-12 4.72113e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.369437667686544e-01 -2.369437668008411e-01 3.21867e-11 9.76996e-11 2 -3.197949393810322e-01 -3.197949393413195e-01 3.97127e-11 1.15036e-10 3 9.699802527271258e-01 9.699802527367719e-01 9.64606e-12 9.90424e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.782261762423776e-01 1.782261762029682e-01 3.94094e-11 2.91935e-10 2 -1.633137500472346e+00 -1.633137500477191e+00 4.84479e-12 1.60905e-09 * 3 -3.120263932338205e-01 -3.120263932363596e-01 2.53908e-12 5.30256e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.493686717392989e+00 1.493686717372199e+00 2.07896e-11 3.91158e-11 2 1.759462459885017e+00 1.759462459900556e+00 1.55389e-11 3.48641e-11 3 -4.054720889610326e-01 -4.054720889469344e-01 1.40982e-11 3.77112e-09 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.401486661244483e-01 -1.401486661215328e-01 2.91545e-12 9.06781e-11 2 4.749668545249893e-01 4.749668545289076e-01 3.91831e-12 2.16943e-11 3 4.161523137140291e-01 4.161523137169288e-01 2.89979e-12 3.45396e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.076106135013737e-02 1.076106133509287e-02 1.50445e-11 2.87203e-11 2 -1.336945136110332e-01 -1.336945136124757e-01 1.44257e-12 9.51483e-12 3 2.051125219084541e-01 2.051125218989989e-01 9.45524e-12 8.91812e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -9.053682472678741e-02 -9.053682472674419e-02 4.32154e-14 1.90013e-11 2 3.048292844234938e-01 3.048292844018375e-01 2.16563e-11 4.48679e-11 3 -4.101576329270706e-01 -4.101576329580298e-01 3.09592e-11 1.33237e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -2.779397011411049e-01 -2.779397011536205e-01 1.25157e-11 6.94051e-11 2 -5.081502598072798e-01 -5.081502597938186e-01 1.34612e-11 2.16788e-10 3 -2.156496784212416e+00 -2.156496784200676e+00 1.17404e-11 1.97869e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.864766774096060e-01 2.864766774132560e-01 3.64997e-12 9.56412e-11 2 -1.570249205178684e-01 -1.570249205243195e-01 6.45117e-12 1.19841e-10 3 2.570028623266267e-01 2.570028623190163e-01 7.61041e-12 3.51476e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.190474295635461e+00 -1.190474295650426e+00 1.49647e-11 1.39045e-10 2 5.650062004749833e-01 5.650062004635863e-01 1.13970e-11 1.25556e-10 3 -4.603378685882320e-01 -4.603378685925846e-01 4.35263e-12 5.00145e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.953761685518498e+00 -1.953761685490739e+00 2.77598e-11 1.73249e-10 2 1.337562149765403e+00 1.337562149763773e+00 1.63003e-12 2.62126e-11 3 -9.323115447586845e-01 -9.323115447715236e-01 1.28391e-11 1.79998e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 8.632414042759440e-02 8.632414042895072e-02 1.35632e-12 2.80370e-11 2 -2.611997883808944e-01 -2.611997883646479e-01 1.62465e-11 9.57652e-11 3 6.489632357972357e-01 6.489632357875506e-01 9.68514e-12 1.20258e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.309804821125008e+00 1.309804821116637e+00 8.37153e-12 1.51184e-10 2 -9.197109073608833e-01 -9.197109073633742e-01 2.49090e-12 1.82705e-10 3 4.973584935335797e-01 4.973584935336731e-01 9.34253e-14 2.34388e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 3.823328571257167e-01 3.823328571066635e-01 1.90532e-11 9.13150e-11 2 1.935333320865783e-01 1.935333320783542e-01 8.22406e-12 1.59553e-09 * 3 -3.079111100889116e-02 -3.079111100705250e-02 1.83866e-12 8.53785e-12 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.475698733637435e-01 -5.475698733540781e-01 9.66538e-12 1.85071e-09 * 2 3.123378877570644e-01 3.123378877446940e-01 1.23704e-11 2.65465e-10 3 -1.579868068645481e-01 -1.579868068640547e-01 4.93411e-13 2.74755e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 6.178967317736563e-01 6.178967317663193e-01 7.33702e-12 5.05387e-11 2 -2.365856044776209e-01 -2.365856045074538e-01 2.98329e-11 3.18545e-09 * 3 7.821928522651199e-01 7.821928522712035e-01 6.08358e-12 7.08874e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 2.304231108181464e-01 2.304231107903061e-01 2.78403e-11 6.98087e-10 2 -9.195002643827277e-01 -9.195002643840270e-01 1.29929e-12 5.40246e-10 3 9.700492537854724e-01 9.700492537660435e-01 1.94289e-11 3.84510e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -6.961999187558174e-01 -6.961999187503024e-01 5.51503e-12 2.06449e-10 2 -1.014520242333949e+00 -1.014520242364991e+00 3.10425e-11 9.56134e-10 3 -1.188915742724247e+00 -1.188915742665020e+00 5.92264e-11 2.72077e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 3.053562057171638e-01 3.053562057027097e-01 1.44540e-11 1.12457e-10 2 -6.706987410861537e-01 -6.706987410792500e-01 6.90370e-12 9.74050e-10 3 -6.673758665383435e-02 -6.673758663595671e-02 1.78776e-11 2.11327e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.990922975740315e-01 -8.990922975788419e-01 4.81037e-12 6.13885e-10 2 -6.654376653524740e-01 -6.654376652941562e-01 5.83178e-11 1.03026e-10 3 2.189861389454114e-01 2.189861389636716e-01 1.82602e-11 3.30892e-09 * ----------------------------------------------------------------------------------------------------- 21 Ti 1 -5.948450984945215e-01 -5.948450985263452e-01 3.18237e-11 3.64839e-10 2 2.827104001394216e-01 2.827104001452533e-01 5.83172e-12 2.53898e-10 3 4.490795273902035e-01 4.490795273950838e-01 4.88032e-12 7.61687e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.983695215205129e-01 1.983695215026388e-01 1.78740e-11 9.66364e-10 2 -9.262503458789857e-01 -9.262503459338219e-01 5.48362e-11 4.98209e-10 3 -4.051456930609635e-01 -4.051456931341784e-01 7.32149e-11 1.11052e-06 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -3.583695639176008e-01 -3.583695639106147e-01 6.98608e-12 2.02438e-11 2 4.797790970378563e-01 4.797790970497039e-01 1.18476e-11 6.77574e-10 3 -4.126998641732618e-01 -4.126998641815762e-01 8.31440e-12 3.50646e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 7.649570125395421e-01 7.649570125366946e-01 2.84750e-12 5.83114e-11 2 -4.538908774347483e-01 -4.538908774351497e-01 4.01401e-13 6.50979e-11 3 1.553680247763316e+00 1.553680247842805e+00 7.94893e-11 2.51722e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 3.962672429810688e-01 3.962672429827579e-01 1.68909e-12 4.96401e-10 2 1.909387575132509e+00 1.909387575116693e+00 1.58167e-11 5.39497e-11 3 -4.421863810546422e-01 -4.421863810600835e-01 5.44131e-12 5.53582e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -2.552352576464453e-01 -2.552352576106817e-01 3.57636e-11 2.95278e-10 2 -5.390564243984203e-01 -5.390564243807132e-01 1.77071e-11 1.27290e-10 3 -5.654593646488665e-01 -5.654593646062994e-01 4.25671e-11 2.07297e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.266459044506923e-01 3.266459044096000e-01 4.10924e-11 4.28601e-10 2 5.029061128201733e-01 5.029061128444059e-01 2.42326e-11 7.09222e-11 3 -2.501647519859374e-01 -2.501647520306521e-01 4.47148e-11 1.11971e-09 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -2.421397208101930e-02 -2.421397207613685e-02 4.88245e-12 6.75943e-11 2 -2.297582533012925e-01 -2.297582532892403e-01 1.20521e-11 1.03215e-10 3 -1.531484246526961e-01 -1.531484246520796e-01 6.16535e-13 4.31122e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 3.627835662878126e-01 3.627835662785067e-01 9.30594e-12 3.94556e-10 2 8.523016266679431e-01 8.523016266941500e-01 2.62069e-11 6.17179e-11 3 1.449070288836986e+00 1.449070288815183e+00 2.18037e-11 9.31712e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.837988685034721e-01 1.837988685120791e-01 8.60698e-12 2.61108e-09 * 2 -1.769779827869195e-01 -1.769779828072542e-01 2.03348e-11 9.84625e-11 3 -2.561865718516366e-01 -2.561865718523114e-01 6.74738e-13 2.62005e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -3.000034288137190e-01 -3.000034288252428e-01 1.15238e-11 1.00734e-10 2 9.128550429211962e-01 9.128550428594401e-01 6.17562e-11 2.45507e-10 3 3.531773028806972e-01 3.531773028353199e-01 4.53773e-11 3.58766e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 1.003453544361347e-01 1.003453544658664e-01 2.97317e-11 9.02040e-11 2 -3.225264387771526e-01 -3.225264387635778e-01 1.35748e-11 3.46061e-11 3 -5.027063671120842e-01 -5.027063671011556e-01 1.09286e-11 1.25899e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.39805e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zr | a0 = 4.532810211181641 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 2.719443125466130e-01 2.719443125750524e-01 2.84394e-11 9.56730e-11 2 8.062820124651973e-02 8.062820127804603e-02 3.15263e-11 1.11362e-10 3 5.887910280595868e-01 5.887910281109120e-01 5.13252e-11 2.44945e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -6.177112042482825e-01 -6.177112042489543e-01 6.71796e-13 3.84792e-10 2 -2.806868511393923e-01 -2.806868511127844e-01 2.66079e-11 4.00770e-09 * 3 9.426626212525716e-01 9.426626212551165e-01 2.54485e-12 6.68129e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 6.550868259056324e-01 6.550868258897942e-01 1.58382e-11 5.59455e-11 2 -4.162948500001706e-01 -4.162948499654900e-01 3.46805e-11 2.40005e-10 3 -5.847889844703598e-01 -5.847889844835285e-01 1.31687e-11 1.32865e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 1.003894598767512e+00 1.003894598738083e+00 2.94285e-11 1.86023e-10 2 6.642274891387481e-01 6.642274891438696e-01 5.12157e-12 3.00157e-10 3 -1.499438980406760e+00 -1.499438980393711e+00 1.30487e-11 1.75611e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.282881794632867e-01 -4.282881794641059e-01 8.19178e-13 1.07515e-10 2 3.375352216049127e-02 3.375352216736612e-02 6.87484e-12 1.40779e-10 3 1.934873401117805e-01 1.934873401282391e-01 1.64586e-11 1.34271e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 4.353304088599151e-01 4.353304088838119e-01 2.38967e-11 4.16783e-10 2 8.961995255317807e-01 8.961995255423639e-01 1.05832e-11 1.12232e-10 3 -9.745889524321075e-01 -9.745889524464258e-01 1.43183e-11 1.99949e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -4.387060279673161e-02 -4.387060282875286e-02 3.20213e-11 4.50724e-11 2 -8.028690678619474e-01 -8.028690678615071e-01 4.40314e-13 8.11912e-11 3 8.999622778836468e-01 8.999622779048334e-01 2.11866e-11 2.47323e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -2.032658711211424e+00 -2.032658711260337e+00 4.89124e-11 3.30082e-10 2 -1.652125107330099e+00 -1.652125107318805e+00 1.12934e-11 2.34567e-10 3 5.540569327002471e-01 5.540569327030482e-01 2.80109e-12 1.35998e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 3.438349376711033e-01 3.438349376786182e-01 7.51488e-12 9.86376e-11 2 -6.225530421867594e-01 -6.225530422255162e-01 3.87568e-11 1.10264e-10 3 6.670100669305896e-02 6.670100667728680e-02 1.57722e-11 7.11393e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 2.477240473290542e-01 2.477240473308013e-01 1.74713e-12 2.11106e-10 2 -3.900064221136901e-01 -3.900064221329464e-01 1.92563e-11 1.82699e-10 3 1.253267233663185e-01 1.253267233989114e-01 3.25929e-11 3.14817e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -9.631340025065104e-01 -9.631340025422819e-01 3.57715e-11 2.27702e-10 2 2.050247776695687e+00 2.050247776658506e+00 3.71814e-11 3.81744e-10 3 -1.059247977422383e+00 -1.059247977411528e+00 1.08542e-11 1.32087e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 6.427886292113698e-01 6.427886293431989e-01 1.31829e-10 3.73766e-10 2 -5.385364994809419e-02 -5.385364993535403e-02 1.27402e-11 9.06364e-12 3 4.626998489585999e-01 4.626998489477933e-01 1.08067e-11 2.33373e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -3.542995240123423e-01 -3.542995240318602e-01 1.95179e-11 1.73631e-10 2 3.157626238893284e-01 3.157626238396048e-01 4.97236e-11 4.02850e-10 3 1.272287591889050e-01 1.272287591338497e-01 5.50553e-11 3.17015e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 3.324248685346657e-01 3.324248685661842e-01 3.15185e-11 6.91827e-11 2 8.897967199016781e-01 8.897967199064880e-01 4.80993e-12 1.56723e-09 * 3 -8.957926090330548e-01 -8.957926090632357e-01 3.01809e-11 3.00897e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.058081843359753e+00 1.058081843350742e+00 9.01124e-12 1.78501e-10 2 -1.776110419698737e+00 -1.776110419689580e+00 9.15690e-12 1.52282e-10 3 -1.110902336658058e+00 -1.110902336677286e+00 1.92275e-11 1.78785e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -2.093228432482002e+00 -2.093228432461149e+00 2.08531e-11 1.56048e-09 * 2 1.102941741896668e+00 1.102941741897494e+00 8.25562e-13 5.43243e-11 3 -5.725764093557220e-01 -5.725764093343492e-01 2.13728e-11 1.26069e-09 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.383792677208785e-01 2.383792677510495e-01 3.01710e-11 1.13894e-10 2 -2.606263165455942e-01 -2.606263165188356e-01 2.67586e-11 1.09666e-09 3 1.209797904041965e-01 1.209797904089451e-01 4.74859e-12 5.71697e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.384014885065883e-01 6.384014884867191e-01 1.98692e-11 2.10926e-10 2 -2.981054380906993e-01 -2.981054381593917e-01 6.86924e-11 5.55732e-09 * 3 -5.395268776206826e-01 -5.395268776271045e-01 6.42186e-12 7.36628e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -8.122299639648015e-01 -8.122299639901178e-01 2.53163e-11 1.71368e-10 2 -3.648396867992979e-01 -3.648396868619694e-01 6.26715e-11 3.03775e-10 3 2.381212367021790e-01 2.381212366539509e-01 4.82280e-11 2.20855e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.001731704413056e-01 -2.001731704390943e-01 2.21123e-12 2.05213e-10 2 -2.033164211137490e-01 -2.033164211093634e-01 4.38563e-12 1.40597e-09 * 3 7.166998107348895e-01 7.166998107289730e-01 5.91649e-12 1.00748e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 7.910686742908306e-01 7.910686744092380e-01 1.18407e-10 1.87017e-11 2 7.829615592581501e-01 7.829615592473651e-01 1.07850e-11 1.28825e-09 * 3 3.129331324053210e-01 3.129331323887891e-01 1.65319e-11 1.92508e-09 * ----------------------------------------------------------------------------------------------------- 22 Zr 1 -6.230327448435075e-01 -6.230327448615489e-01 1.80415e-11 6.77838e-10 2 -9.248581991859444e-01 -9.248581991638456e-01 2.20988e-11 5.77475e-09 * 3 7.790153248954016e-01 7.790153249676240e-01 7.22225e-11 2.87751e-09 * ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.209870610997263e-02 -1.209870611143112e-02 1.45849e-12 6.11154e-10 2 2.854643228028534e-01 2.854643228470237e-01 4.41703e-11 9.85762e-10 3 -4.872345326500445e-01 -4.872345326424692e-01 7.57522e-12 4.03259e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.966989117945726e-01 2.966989117894562e-01 5.11635e-12 1.41063e-09 * 2 6.431033295702258e-01 6.431033294944619e-01 7.57638e-11 3.04255e-10 3 -1.046757821756156e+00 -1.046757821713395e+00 4.27607e-11 3.71065e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 3.743953952020954e-01 3.743953951928283e-01 9.26714e-12 1.29512e-10 2 9.608093208132346e-01 9.608093208677028e-01 5.44682e-11 1.44640e-10 3 2.690849039871273e-01 2.690849040122951e-01 2.51678e-11 4.24284e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.472792003159032e-01 2.472792003073867e-01 8.51647e-12 6.29949e-10 2 -9.384626090005740e-01 -9.384626089848704e-01 1.57035e-11 2.04352e-10 3 -2.322872669131546e-01 -2.322872669385971e-01 2.54425e-11 1.41106e-09 * ----------------------------------------------------------------------------------------------------- 27 Zr 1 7.576324045563846e-01 7.576324045636702e-01 7.28562e-12 1.67126e-10 2 -8.595283436651422e-01 -8.595283436611475e-01 3.99469e-12 2.46878e-10 3 -6.413298733248619e-01 -6.413298733296249e-01 4.76297e-12 2.37732e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -5.112224348738653e-01 -5.112224349023975e-01 2.85322e-11 3.80970e-10 2 3.858665499650743e-01 3.858665499381930e-01 2.68813e-11 4.52994e-11 3 -2.145119483590132e-01 -2.145119483886358e-01 2.96226e-11 7.21796e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 8.057318245245471e-01 8.057318245710099e-01 4.64628e-11 4.20029e-09 * 2 7.848098914787648e-01 7.848098914511762e-01 2.75886e-11 4.89624e-11 3 2.540255397905375e+00 2.540255397912377e+00 7.00151e-12 9.44889e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.532347851484330e-01 1.532347851381891e-01 1.02439e-11 5.22643e-11 2 4.968138734788732e-01 4.968138734646185e-01 1.42547e-11 2.14133e-10 3 2.013746112419078e+00 2.013746112411183e+00 7.89502e-12 1.03107e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -5.938339907438911e-01 -5.938339907232500e-01 2.06410e-11 8.48935e-11 2 1.749725743107229e-01 1.749725743249060e-01 1.41831e-11 4.19645e-11 3 -3.596808957605240e-01 -3.596808957304572e-01 3.00668e-11 3.43401e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -8.150756547927795e-03 -8.150756539147284e-03 8.78051e-12 1.80190e-10 2 -7.041225974589098e-01 -7.041225974325730e-01 2.63368e-11 4.19587e-11 3 -7.330867815054016e-01 -7.330867814779467e-01 2.74549e-11 2.60840e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.07726e-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 = Hf Nb Ta Ti Zr | a0 = 4.306312871470756 | (Configuration in file "config-HfNbTaTiZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 1.011998093052297e+00 1.011998093059241e+00 6.94422e-12 1.07169e-10 2 1.180039659975042e+00 1.180039659962642e+00 1.24007e-11 8.84247e-10 3 1.045025233847868e+00 1.045025233883379e+00 3.55116e-11 1.83110e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.345796090973900e+00 -1.345796090740940e+00 2.32961e-10 2.38392e-09 2 -2.838258003286258e-01 -2.838258006373782e-01 3.08752e-10 8.67216e-10 3 7.557206828637272e-01 7.557206828999553e-01 3.62281e-11 2.83811e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.187547464850701e+00 -1.187547464915515e+00 6.48144e-11 8.50022e-11 2 5.114465240110524e-01 5.114465240219561e-01 1.09037e-11 1.14634e-10 3 -1.974169339205658e-01 -1.974169340086687e-01 8.81029e-11 1.49756e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.216040463437863e+00 1.216040463423576e+00 1.42877e-11 7.79550e-10 2 -6.688922883319672e-01 -6.688922883414764e-01 9.50917e-12 4.93183e-10 3 -7.522634150944600e-01 -7.522634150879127e-01 6.54732e-12 3.28295e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.031712894868077e-01 -4.031712894921176e-01 5.30986e-12 6.42434e-09 * 2 -1.192222474493899e+00 -1.192222474406781e+00 8.71179e-11 1.74319e-10 3 -1.255194867217466e+00 -1.255194867117668e+00 9.97975e-11 1.71291e-10 ----------------------------------------------------------------------------------------------------- 6 Hf 1 2.916101306137797e-01 2.916101306018130e-01 1.19666e-11 1.90754e-10 2 1.311312695797495e+00 1.311312695796641e+00 8.54206e-13 1.63108e-10 3 -7.420662483843835e-01 -7.420662483820674e-01 2.31615e-12 6.26100e-10 ----------------------------------------------------------------------------------------------------- 7 Hf 1 5.606640703890110e-01 5.606640703941135e-01 5.10247e-12 3.09955e-10 2 -7.542772976160689e-01 -7.542772976209919e-01 4.92306e-12 2.61345e-09 3 1.497128843165908e+00 1.497128843181626e+00 1.57183e-11 4.18270e-11 ----------------------------------------------------------------------------------------------------- 8 Hf 1 -8.875212553739898e-01 -8.875212552908870e-01 8.31029e-11 1.67223e-10 2 1.253730477640169e+00 1.253730477640573e+00 4.04787e-13 1.87946e-10 3 2.487310428039377e+00 2.487310428055608e+00 1.62310e-11 1.40178e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.007437115098081e+00 1.007437115089439e+00 8.64286e-12 9.11191e-11 2 9.524936695168740e-02 9.524936695904632e-02 7.35892e-12 1.63025e-10 3 1.266512018545328e+00 1.266512018545191e+00 1.37224e-13 1.68501e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -6.579484852055749e-02 -6.579484850624381e-02 1.43137e-11 1.55479e-10 2 -5.040007267486148e-01 -5.040007267987030e-01 5.00882e-11 2.34699e-10 3 6.091666936625495e-01 6.091666936893142e-01 2.67647e-11 2.30582e-11 ----------------------------------------------------------------------------------------------------- 11 Nb 1 8.186650293502212e-01 8.186650293588578e-01 8.63654e-12 1.65318e-10 2 -6.705532650381562e-01 -6.705532650431157e-01 4.95959e-12 1.18403e-10 3 -2.426300992135507e+00 -2.426300992150531e+00 1.50249e-11 6.06151e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 2.238087088773623e-01 2.238087088711315e-01 6.23082e-12 1.11460e-09 2 -9.224938629951447e-02 -9.224938628185213e-02 1.76623e-11 5.80284e-10 3 -9.802867388895180e-01 -9.802867388835672e-01 5.95080e-12 1.81392e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 2.841272894077257e-01 2.841272887725225e-01 6.35203e-10 1.45719e-09 2 5.927553752403644e-01 5.927553752795423e-01 3.91779e-11 1.03958e-09 3 5.202249953917053e-01 5.202249953592498e-01 3.24555e-11 1.68646e-09 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.415672582978365e-01 -7.415672582960977e-01 1.73883e-12 3.73961e-10 2 -7.361620590577658e-01 -7.361620590701606e-01 1.23949e-11 7.92797e-11 3 6.667783858875629e-01 6.667783858826097e-01 4.95315e-12 1.27745e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 1.083496404991185e+00 1.083496405057042e+00 6.58569e-11 2.61503e-10 2 2.916893327933575e-01 2.916893327748785e-01 1.84789e-11 1.80135e-10 3 -9.252160586969534e-01 -9.252160586245498e-01 7.24036e-11 1.40450e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -9.447977424539337e-01 -9.447977424413150e-01 1.26187e-11 1.67618e-10 2 -5.614836252032960e-01 -5.614836252528768e-01 4.95808e-11 7.84503e-10 3 -7.757166474373676e-01 -7.757166475497941e-01 1.12427e-10 3.49919e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.205814638144420e-01 -3.205814638196405e-01 5.19856e-12 2.40830e-10 2 2.626322070520652e-01 2.626322070550934e-01 3.02819e-12 1.46714e-10 3 -8.487719662095974e-01 -8.487719662004598e-01 9.13758e-12 6.99414e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.824022372094838e+00 1.824022372092410e+00 2.42761e-12 5.10845e-10 2 -4.217806360761873e-01 -4.217806361067252e-01 3.05380e-11 8.65338e-11 3 -1.089861927248214e+00 -1.089861927262954e+00 1.47391e-11 3.02335e-09 ----------------------------------------------------------------------------------------------------- 19 Hf 1 6.507373644870775e-01 6.507373644042033e-01 8.28743e-11 1.56554e-10 2 6.701569388878900e-01 6.701569388816713e-01 6.21869e-12 8.50486e-11 3 -5.375212382924555e-02 -5.375212385054509e-02 2.12995e-11 2.78404e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.652809933852245e+00 -1.652809933858460e+00 6.21525e-12 2.54042e-10 2 -9.608111766473463e-01 -9.608111766286651e-01 1.86812e-11 4.41227e-11 3 1.338765014273525e+00 1.338765014247649e+00 2.58766e-11 7.77949e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -3.151310006609783e-01 -3.151310006376698e-01 2.33085e-11 4.93104e-10 2 9.964695762187467e-01 9.964695761997494e-01 1.89972e-11 2.57520e-10 3 -5.392261023367007e-01 -5.392261023482954e-01 1.15947e-11 3.67637e-09 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.352785781837833e+00 -1.352785781816925e+00 2.09079e-11 1.78251e-10 2 7.723766926300817e-01 7.723766926224510e-01 7.63067e-12 4.96892e-10 3 -3.066722554507265e-01 -3.066722554164837e-01 3.42428e-11 1.60048e-09 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.015621409839657e-01 1.015621409991085e-01 1.51428e-11 2.64311e-09 2 -2.719870890092114e-01 -2.719870889835986e-01 2.56128e-11 5.12722e-10 3 7.815994702048118e-01 7.815994701393635e-01 6.54483e-11 9.31441e-09 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 3.265883247780456e-01 3.265883248091475e-01 3.11018e-11 2.42999e-10 2 7.665448471802631e-02 7.665448470109143e-02 1.69349e-11 2.31238e-09 3 -1.124112325826235e+00 -1.124112325811496e+00 1.47389e-11 6.14166e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.463396048227897e+00 -1.463396048245064e+00 1.71669e-11 1.00517e-10 2 -1.706319450370528e+00 -1.706319450386697e+00 1.61691e-11 1.51285e-10 3 -9.625689772348023e-02 -9.625689764017749e-02 8.33027e-11 1.16474e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 2.192975112781366e+00 2.192975112766896e+00 1.44698e-11 1.81158e-10 2 1.846007722127798e+00 1.846007722265163e+00 1.37365e-10 5.29688e-09 * 3 -3.565793143362643e-02 -3.565793136003297e-02 7.35935e-11 1.31045e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 1.803068873280872e+00 1.803068873277336e+00 3.53650e-12 1.91707e-10 2 2.148925397751802e-01 2.148925397885360e-01 1.33558e-11 1.03559e-08 * 3 -4.266305417587001e-01 -4.266305417809855e-01 2.22854e-11 9.96507e-11 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -1.621844380709150e+00 -1.621844380774127e+00 6.49769e-11 5.27743e-09 * 2 9.120812869098121e-01 9.120812869128407e-01 3.02869e-12 1.24458e-10 3 1.817029721995652e+00 1.817029722010944e+00 1.52920e-11 4.36459e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 1.014461477746169e-02 1.014461470144346e-02 7.60182e-11 7.67798e-10 2 -1.093292455000497e+00 -1.093292455054567e+00 5.40699e-11 1.08527e-09 3 6.272071042006090e-01 6.272071041744042e-01 2.62048e-11 8.96440e-10 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.530745694655712e-01 -2.530745695193386e-01 5.37674e-11 5.13720e-10 2 -5.520603665504381e-01 -5.520603665651328e-01 1.46947e-11 1.36783e-09 3 1.052114187285141e+00 1.052114187307368e+00 2.22278e-11 3.39442e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.163278600492298e+00 -1.163278600487642e+00 4.65605e-12 2.13767e-09 2 -3.764712765019140e-02 -3.764712762872242e-02 2.14690e-11 2.35995e-09 3 -1.312717113582012e+00 -1.312717113604511e+00 2.24991e-11 2.07957e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 3.121516206169888e-01 3.121516206500070e-01 3.30183e-11 2.43136e-09 2 -4.799296563064598e-01 -4.799296562884199e-01 1.80399e-11 3.86333e-10 3 -5.764616921890067e-01 -5.764616921643069e-01 2.46998e-11 4.30375e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 7.49346e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.49346e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.49346e-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.