!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 Supported species : Ag O Ta 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 = Ag | a0 = 4.079999923706055 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 5.968819136549185e-01 5.968819136565687e-01 1.65024e-12 9.35783e-10 2 -1.599358276279098e-01 -1.599358276315150e-01 3.60525e-12 3.25840e-10 3 2.130844989366427e-01 2.130844989416033e-01 4.96059e-12 9.15674e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 3.023010252273213e-01 3.023010252283950e-01 1.07370e-12 1.80306e-10 2 9.595309327275042e-01 9.595309327521160e-01 2.46118e-11 4.72944e-11 3 -6.250990516202451e-02 -6.250990514972123e-02 1.23033e-11 1.21092e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 7.939748002539185e-01 7.939748002772840e-01 2.33654e-11 8.07998e-12 2 -4.896768816666568e-01 -4.896768816727747e-01 6.11783e-12 1.36411e-10 3 -1.153633860155732e-01 -1.153633860450826e-01 2.95093e-11 3.28856e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -4.109470405458989e-01 -4.109470405820175e-01 3.61186e-11 5.02107e-10 2 8.819414133404411e-01 8.819414133099164e-01 3.05247e-11 1.51630e-10 3 4.050723154553083e-01 4.050723154410817e-01 1.42266e-11 9.56238e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.261284150663568e-01 2.261284150656476e-01 7.09183e-13 6.98480e-10 2 3.469348708607108e-01 3.469348708612391e-01 5.28300e-13 1.00033e-10 3 2.791563119908790e-01 2.791563119909862e-01 1.07192e-13 3.01716e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -7.401980637847120e-01 -7.401980637982908e-01 1.35788e-11 1.10968e-10 2 4.916860634764262e-01 4.916860634995977e-01 2.31715e-11 6.25988e-10 3 9.952082259465679e-01 9.952082259443643e-01 2.20357e-12 2.11614e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.665154513757505e-01 3.665154513867867e-01 1.10362e-11 1.59424e-10 2 -1.784154276155017e+00 -1.784154276155581e+00 5.63993e-13 1.01736e-08 * 3 -1.100928558469835e+00 -1.100928558472773e+00 2.93809e-12 2.16474e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.380545836519081e-01 2.380545836333736e-01 1.85345e-11 2.14640e-10 2 -6.209605587838912e-01 -6.209605587850989e-01 1.20770e-12 3.13812e-11 3 -2.137249793759626e+00 -2.137249793728558e+00 3.10676e-11 1.75821e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 8.642664560326270e-01 8.642664560352615e-01 2.63456e-12 3.69964e-11 2 -4.532489914736349e-01 -4.532489914594275e-01 1.42074e-11 1.17965e-10 3 -7.989434045002741e-03 -7.989434046241566e-03 1.23883e-12 1.33721e-09 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.827149028725202e-01 -1.827149028736760e-01 1.15574e-12 2.06634e-10 2 -1.319823532743376e+00 -1.319823532753430e+00 1.00540e-11 1.34230e-09 3 -1.755038624849285e+00 -1.755038624845642e+00 3.64286e-12 6.07467e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.417258209930169e-01 -1.417258210201175e-01 2.71006e-11 2.93674e-11 2 -1.049495968768595e+00 -1.049495968792469e+00 2.38738e-11 2.68660e-09 * 3 5.011472383210270e-01 5.011472382995383e-01 2.14887e-11 5.98882e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.606281005939733e-01 -1.606281006030865e-01 9.11313e-12 8.46069e-11 2 1.423030357248400e-01 1.423030356866527e-01 3.81873e-11 2.74443e-11 3 6.031306806649093e-01 6.031306806698302e-01 4.92095e-12 2.09978e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -3.092383064032590e+00 -3.092383063986327e+00 4.62634e-11 1.02620e-09 2 -7.730574628985133e-01 -7.730574628811833e-01 1.73300e-11 5.69005e-10 3 -2.708932279633856e+00 -2.708932279691856e+00 5.80003e-11 3.59927e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.809828459501876e-01 1.809828459387838e-01 1.14038e-11 5.69531e-11 2 1.037798277438728e-01 1.037798277421307e-01 1.74211e-12 2.26483e-09 * 3 -1.297621275589312e-01 -1.297621275602803e-01 1.34914e-12 2.59161e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.563573520246780e+00 1.563573520102681e+00 1.44098e-10 1.58285e-10 2 -5.336426950537538e-01 -5.336426950923612e-01 3.86073e-11 6.29344e-11 3 5.098115291975532e-01 5.098115292072041e-01 9.65084e-12 3.50640e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.998350391452136e+00 1.998350391431503e+00 2.06328e-11 9.16109e-11 2 2.131523006606534e+00 2.131523006590021e+00 1.65130e-11 3.55739e-10 3 1.423064943502937e+00 1.423064943482959e+00 1.99787e-11 9.17422e-06 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -6.600952791122831e-01 -6.600952791404967e-01 2.82137e-11 6.88497e-11 2 -7.356769493004769e-02 -7.356769490555137e-02 2.44963e-11 4.38807e-10 3 -3.413524976462038e-01 -3.413524976300915e-01 1.61123e-11 5.26561e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 1.402974051128822e+00 1.402974051135067e+00 6.24478e-12 4.35176e-10 2 2.647652536951454e+00 2.647652536936016e+00 1.54388e-11 4.41989e-11 3 3.668778542394594e-02 3.668778545393267e-02 2.99867e-11 7.63862e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.394159746913754e-02 8.394159744789943e-02 2.12381e-11 6.70437e-10 2 -9.952728082140471e-01 -9.952728082147156e-01 6.68576e-13 2.60326e-10 3 6.794772366540053e-01 6.794772366908843e-01 3.68791e-11 5.79822e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -7.908279742947055e-02 -7.908279743183537e-02 2.36482e-12 1.19311e-10 2 6.613701155909385e-01 6.613701156048541e-01 1.39156e-11 1.07235e-10 3 -3.413278395023716e-01 -3.413278394986810e-01 3.69055e-12 1.27070e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.631333274701550e-01 -9.631333274164284e-01 5.37266e-11 2.40219e-10 2 -6.588977023562518e-01 -6.588977023151541e-01 4.10977e-11 1.10458e-10 3 1.528423666895771e-01 1.528423666742070e-01 1.53701e-11 2.71272e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.689243828545088e-01 9.689243828284160e-01 2.60928e-11 1.52184e-10 2 1.150224074628628e+00 1.150224074621904e+00 6.72418e-12 2.36684e-11 3 1.769713337350158e+00 1.769713337354914e+00 4.75597e-12 8.89082e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.600939387645725e-01 -5.600939387617290e-01 2.84350e-12 9.08396e-11 2 3.903354505846711e-01 3.903354505854651e-01 7.94032e-13 3.82538e-11 3 -5.135452079769112e-01 -5.135452080163746e-01 3.94634e-11 1.06916e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.737608921141825e-01 1.737608921238983e-01 9.71578e-12 1.08248e-09 2 1.014826789988005e+00 1.014826789988399e+00 3.94351e-13 2.21754e-10 3 -1.195616312212366e+00 -1.195616312189481e+00 2.28852e-11 7.97833e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.389350260795181e+00 -1.389350260781260e+00 1.39211e-11 1.15258e-09 2 8.565014565614927e-01 8.565014565966762e-01 3.51835e-11 1.64218e-10 3 7.231913251990439e-01 7.231913252263107e-01 2.72667e-11 5.67306e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.282757280059942e+00 -1.282757280068801e+00 8.85891e-12 3.32354e-11 2 5.029473848838107e-01 5.029473848874269e-01 3.61611e-12 7.51278e-11 3 1.045413880726028e+00 1.045413880724767e+00 1.26077e-12 9.53040e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.408680640201630e+00 1.408680640201255e+00 3.75477e-13 5.32363e-11 2 -2.723155679710432e+00 -2.723155679712208e+00 1.77591e-12 2.69138e-10 3 1.202106825861646e+00 1.202106825861820e+00 1.74527e-13 9.87235e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.535428590629548e-01 -9.535428590569391e-01 6.01563e-12 4.83410e-11 2 1.622630555515325e-02 1.622630555695331e-02 1.80006e-12 1.71406e-11 3 -1.518263517158822e+00 -1.518263517142375e+00 1.64464e-11 1.30715e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.337268841472611e+00 -1.337268841455986e+00 1.66249e-11 1.59647e-09 * 2 -8.422095830612264e-01 -8.422095830377575e-01 2.34689e-11 3.67096e-09 * 3 1.494865168671874e+00 1.494865168672547e+00 6.72795e-13 5.56585e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 2.382107492745815e-01 2.382107492670663e-01 7.51521e-12 1.24938e-10 2 -6.609176514163551e-02 -6.609176514319767e-02 1.56217e-12 6.56685e-11 3 1.639013610788729e-01 1.639013611191997e-01 4.03268e-11 3.92875e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.960409450485632e-02 3.960409451338623e-02 8.52991e-12 5.36914e-11 2 1.672136601279298e-01 1.672136601256631e-01 2.26674e-12 1.72536e-10 3 -1.356811513641162e-01 -1.356811513744643e-01 1.03481e-11 6.28161e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.067957665302569e-01 5.067957665459751e-01 1.57182e-11 1.09029e-10 2 7.819450323257751e-02 7.819450323590423e-02 3.32671e-12 1.80569e-10 3 -1.343143963160530e-01 -1.343143963128955e-01 3.15759e-12 7.28006e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 8.17349e-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 = O | a0 = 3.1812686920166016 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 4.100383618193829e-01 4.100383617994940e-01 1.98889e-11 2.44234e-10 2 1.078935390202364e+00 1.078935390199224e+00 3.13993e-12 7.18448e-12 3 1.645018520874247e+00 1.645018520881920e+00 7.67275e-12 8.78732e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.165496272148233e+00 1.165496272133951e+00 1.42819e-11 2.96091e-10 2 -2.396358361214907e+00 -2.396358361205955e+00 8.95239e-12 2.68882e-10 3 8.832450203123180e-01 8.832450202958130e-01 1.65050e-11 4.92557e-09 * ----------------------------------------------------------------------------------------------------- 3 O 1 -1.339754109852107e+00 -1.339754109806439e+00 4.56677e-11 2.35506e-10 2 2.695637699808311e+00 2.695637699776450e+00 3.18607e-11 4.05814e-10 3 -1.518415402577212e+00 -1.518415402563327e+00 1.38851e-11 1.23556e-09 * ----------------------------------------------------------------------------------------------------- 4 O 1 1.571386018826594e+00 1.571386018908019e+00 8.14258e-11 3.47478e-10 2 -2.315384636996748e+00 -2.315384637139051e+00 1.42304e-10 3.89684e-10 3 -1.330979536510063e+00 -1.330979536507024e+00 3.03935e-12 5.22151e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.122964523284339e+00 -1.122964523299093e+00 1.47533e-11 9.32778e-11 2 1.458572646175920e+00 1.458572646194749e+00 1.88287e-11 4.97724e-11 3 2.979041872052334e-01 2.979041872019074e-01 3.32606e-12 2.54552e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -5.500483734899823e-01 -5.500483734949048e-01 4.92251e-12 8.44786e-11 2 9.828972800459678e-01 9.828972800545314e-01 8.56359e-12 1.19544e-10 3 7.571669117880202e-01 7.571669117861967e-01 1.82354e-12 4.55270e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 -1.527779675914364e+00 -1.527779675917963e+00 3.59912e-12 1.47085e-09 * 2 3.384369282802230e-01 3.384369282691873e-01 1.10357e-11 5.52527e-11 3 1.373232251700641e+00 1.373232251685443e+00 1.51983e-11 3.04734e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.006734748152106e+00 -1.006734748144597e+00 7.50910e-12 5.87597e-11 2 8.546032431516246e-01 8.546032431664663e-01 1.48417e-11 4.46884e-11 3 -3.391623150013471e-01 -3.391623149771976e-01 2.41496e-11 1.32714e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 4.026185982947967e-01 4.026185982866208e-01 8.17585e-12 3.84411e-11 2 -4.092170929053776e-01 -4.092170928389551e-01 6.64225e-11 5.04555e-10 3 5.799247805494476e-01 5.799247805325971e-01 1.68505e-11 6.05962e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 5.139519326820705e-01 5.139519326845950e-01 2.52454e-12 7.85707e-11 2 -5.418961240439903e-01 -5.418961240444248e-01 4.34430e-13 9.26114e-10 3 7.225418357492163e-01 7.225418357451501e-01 4.06619e-12 1.01308e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.025070143786379e+00 -1.025070143862068e+00 7.56886e-11 2.68627e-10 2 -6.981003651410398e-01 -6.981003651570936e-01 1.60538e-11 1.05775e-10 3 1.906865630648814e+00 1.906865630625147e+00 2.36671e-11 1.06428e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 6.872029058593705e-01 6.872029058510574e-01 8.31313e-12 1.37280e-11 2 -6.839220190924276e-01 -6.839220190981085e-01 5.68090e-12 3.96529e-11 3 8.206873378502194e-01 8.206873378373213e-01 1.28981e-11 9.57679e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 1.245443788266808e+00 1.245443788253534e+00 1.32743e-11 5.34366e-11 2 4.500394828940301e-01 4.500394828759311e-01 1.80990e-11 7.89449e-11 3 6.747256309748071e-01 6.747256309861447e-01 1.13376e-11 9.18493e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.511985284661185e-01 -3.511985284797017e-01 1.35831e-11 8.59067e-11 2 -1.877102114099016e+00 -1.877102114094444e+00 4.57212e-12 1.55638e-11 3 1.153774441677753e+00 1.153774441678839e+00 1.08535e-12 3.40079e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 -9.255795641260844e-01 -9.255795641258178e-01 2.66676e-13 4.55812e-10 2 4.143270804883469e-01 4.143270804885184e-01 1.71474e-13 1.90641e-11 3 -2.060297014977707e+00 -2.060297014947094e+00 3.06124e-11 1.48655e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 4.550931395124841e-02 4.550931391934220e-02 3.19062e-11 1.76677e-10 2 -1.346389357090268e+00 -1.346389357084428e+00 5.84066e-12 2.84535e-11 3 7.311424705302240e-01 7.311424705160476e-01 1.41763e-11 4.78684e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 2.884831395482392e+00 2.884831395472943e+00 9.44889e-12 6.93284e-10 2 8.023544464622194e-01 8.023544464632215e-01 1.00209e-12 4.45720e-11 3 2.629643035614587e+00 2.629643035556279e+00 5.83076e-11 6.14809e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.786515640794564e-01 -1.786515640792915e-01 1.64868e-13 3.43206e-09 * 2 -1.106106648603846e+00 -1.106106648643467e+00 3.96219e-11 2.58350e-10 3 -7.515131675801390e-01 -7.515131676067650e-01 2.66260e-11 5.66496e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.049049060273719e+00 -3.049049060250456e+00 2.32623e-11 6.30100e-11 2 1.690387995140804e-01 1.690387995197078e-01 5.62742e-12 1.63706e-09 * 3 -2.634499680939901e+00 -2.634499681019969e+00 8.00680e-11 8.81070e-10 ----------------------------------------------------------------------------------------------------- 20 O 1 1.427901659649146e+00 1.427901659649906e+00 7.60059e-13 8.03178e-11 2 5.443928073187934e-01 5.443928073304730e-01 1.16797e-11 3.88745e-11 3 -3.818049787482880e-01 -3.818049787517261e-01 3.43814e-12 2.02808e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.920123446334952e+00 1.920123446336228e+00 1.27565e-12 8.90088e-10 2 2.377982212704608e-01 2.377982212487585e-01 2.17023e-11 1.43618e-10 3 -6.929390022320087e-01 -6.929390022212070e-01 1.08017e-11 1.06508e-10 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.810632641632496e-01 -5.810632641877334e-01 2.44837e-11 2.37631e-10 2 3.940906773702684e-01 3.940906773620301e-01 8.23830e-12 1.84915e-10 3 6.098413681146895e-01 6.098413681043826e-01 1.03069e-11 4.15807e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.265214595961113e-01 -8.265214595861738e-01 9.93750e-12 4.72586e-11 2 4.531618080319268e-01 4.531618080217993e-01 1.01276e-11 2.73498e-09 * 3 -5.978433519707487e-01 -5.978433519649239e-01 5.82479e-12 1.52828e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 1.487421413288588e+00 1.487421413327185e+00 3.85965e-11 1.67604e-11 2 1.159786589844337e+00 1.159786589868936e+00 2.45988e-11 5.66629e-11 3 -3.973471745411800e-01 -3.973471745388272e-01 2.35278e-12 9.97903e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 2.090064197202954e+00 2.090064197209427e+00 6.47260e-12 1.88218e-11 2 2.006266795215614e+00 2.006266795211356e+00 4.25748e-12 9.39271e-11 3 -1.667670830368686e+00 -1.667670830367733e+00 9.52793e-13 3.05722e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -9.696461986802003e-01 -9.696461986740652e-01 6.13509e-12 8.05633e-11 2 -6.281446847541176e-01 -6.281446847558304e-01 1.71285e-12 1.49650e-09 * 3 7.294777874743360e-01 7.294777874734955e-01 8.40550e-13 4.03469e-09 * ----------------------------------------------------------------------------------------------------- 27 O 1 -6.194048007033999e-01 -6.194048007149506e-01 1.15508e-11 2.57613e-10 2 5.511271566330811e-02 5.511271565664738e-02 6.66073e-12 4.57817e-11 3 5.100163311119797e-01 5.100163311238228e-01 1.18431e-11 1.69344e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.581026515176865e-01 6.581026515187846e-01 1.09801e-12 4.04932e-12 2 -2.882177844000784e-01 -2.882177844011047e-01 1.02629e-12 4.93994e-12 3 -6.898820960387706e-01 -6.898820960427127e-01 3.94207e-12 2.29872e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 4.886493381119232e-02 4.886493388294490e-02 7.17526e-11 2.43663e-10 2 1.435744158445401e+00 1.435744158455880e+00 1.04792e-11 2.48841e-10 3 -1.448328947003974e+00 -1.448328947026964e+00 2.29901e-11 1.55417e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -8.254857606689453e-01 -8.254857606622963e-01 6.64901e-12 1.00076e-10 2 -6.634271927454793e-01 -6.634271927487750e-01 3.29570e-12 2.34764e-10 3 4.644643720412239e-01 4.644643720379724e-01 3.25157e-12 2.00827e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -9.889226451228936e-01 -9.889226451112626e-01 1.16310e-11 1.16057e-10 2 -1.433312845736545e+00 -1.433312845782602e+00 4.60574e-11 4.43794e-10 3 -8.798814719844892e-01 -8.798814719676363e-01 1.68529e-11 4.62950e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -6.710824687759579e-01 -6.710824687957537e-01 1.97958e-11 4.63942e-09 * 2 -1.143617543359358e+00 -1.143617543398808e+00 3.94500e-11 5.71372e-11 3 -1.099106943743244e+00 -1.099106943729437e+00 1.38072e-11 4.65317e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 1.46839e-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 = 4.317546844482422 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.801656958583266e-01 2.801656957771826e-01 8.11440e-11 1.03201e-10 2 -8.276593251441573e-01 -8.276593251826617e-01 3.85044e-11 4.41453e-09 * 3 3.448885889682817e+00 3.448885889590183e+00 9.26335e-11 4.62485e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.154091212747669e+00 2.154091212805915e+00 5.82467e-11 2.00580e-10 2 -9.318272024057400e-02 -9.318272025359607e-02 1.30221e-11 1.07381e-10 3 2.350054863057883e+00 2.350054863066852e+00 8.96927e-12 6.98637e-11 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -6.720818394300557e-02 -6.720818386251919e-02 8.04864e-11 1.86726e-10 2 -4.857495125907109e+00 -4.857495125916979e+00 9.87033e-12 1.97793e-10 3 -3.343290734131532e+00 -3.343290734111335e+00 2.01972e-11 3.11745e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -1.379257010308581e+00 -1.379257010375488e+00 6.69065e-11 1.57474e-10 2 4.398700808369224e+00 4.398700808472542e+00 1.03318e-10 3.30076e-10 3 -1.969648718066563e+00 -1.969648718062256e+00 4.30700e-12 1.63076e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 2.136694835156523e-01 2.136694835258299e-01 1.01776e-11 1.05549e-10 2 -5.630349303088833e-01 -5.630349302860689e-01 2.28144e-11 2.20345e-10 3 1.177462161305022e+00 1.177462161301950e+00 3.07154e-12 1.10430e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.226935890189165e+00 -2.226935890196303e+00 7.13873e-12 1.49499e-10 2 6.929071010968926e+00 6.929071010973479e+00 4.55280e-12 1.34044e-10 3 4.232442335130206e+00 4.232442335137143e+00 6.93667e-12 1.48828e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -9.644417970413837e+00 -9.644417970566483e+00 1.52646e-10 8.26512e-09 * 2 3.834281806859966e+00 3.834281806880128e+00 2.01617e-11 8.13670e-10 3 2.736002172488172e+00 2.736002172485739e+00 2.43316e-12 3.62355e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 5.460220875419021e+00 5.460220875330470e+00 8.85514e-11 3.48942e-10 2 3.494635036821783e+00 3.494635036781338e+00 4.04450e-11 8.84729e-09 * 3 -1.706076708759807e+00 -1.706076708708706e+00 5.11016e-11 2.15988e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.564879102124789e+00 1.564879102115024e+00 9.76486e-12 9.81601e-11 2 -1.034510910980338e+00 -1.034510911007327e+00 2.69884e-11 5.18509e-09 * 3 -2.399999208032890e+00 -2.399999208030789e+00 2.10143e-12 2.94182e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.905531528452056e+00 -2.905531528455756e+00 3.69971e-12 2.02630e-09 2 -1.904495873892301e+00 -1.904495873902703e+00 1.04019e-11 2.42725e-10 3 2.594462141539759e+00 2.594462141536383e+00 3.37641e-12 1.07108e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 3.501419533770734e+00 3.501419533791988e+00 2.12546e-11 4.17456e-10 2 -6.210002048016737e+00 -6.210002047852289e+00 1.64449e-10 2.59702e-09 3 4.482560216525187e+00 4.482560216606648e+00 8.14602e-11 6.57588e-09 * ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.202213818241471e-01 -8.202213818285098e-01 4.36273e-12 1.82128e-10 2 4.634324135752466e+00 4.634324135824234e+00 7.17675e-11 5.61018e-10 3 7.347986965575723e+00 7.347986965573093e+00 2.62990e-12 9.84183e-09 * ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.410708588984932e+00 -2.410708588993824e+00 8.89200e-12 1.00616e-10 2 -1.941652134349438e+00 -1.941652134348923e+00 5.15588e-13 1.46001e-09 3 -4.050370712072398e+00 -4.050370712064678e+00 7.71916e-12 1.03454e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.049947060626941e+00 -1.049947060643469e+00 1.65277e-11 1.26563e-10 2 -1.374178922319358e+00 -1.374178922321413e+00 2.05458e-12 1.26066e-10 3 1.013615929605085e+00 1.013615929601089e+00 3.99614e-12 6.47500e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.075479564014445e+00 4.075479563982058e+00 3.23874e-11 1.19274e-09 2 -2.464601844578972e+00 -2.464601844551285e+00 2.76872e-11 4.99615e-10 3 1.173728171320185e+00 1.173728171303170e+00 1.70155e-11 1.01576e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.668448515111457e+00 1.668448515120953e+00 9.49552e-12 3.32273e-10 2 1.980900976280837e+00 1.980900976312960e+00 3.21232e-11 4.94915e-10 3 1.821961723097818e+00 1.821961723109816e+00 1.19980e-11 4.99938e-11 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.641631016711368e+00 1.641631016695963e+00 1.54050e-11 1.31776e-10 2 1.517754511153767e+00 1.517754511157328e+00 3.56049e-12 3.02700e-10 3 -3.648768322570917e-01 -3.648768322615721e-01 4.48036e-12 5.06751e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.141970794726910e+00 6.141970794761556e+00 3.46461e-11 1.67278e-09 2 -3.099598058025915e+00 -3.099598058107701e+00 8.17861e-11 2.48113e-12 3 -6.965129356264754e-01 -6.965129356422373e-01 1.57618e-11 1.31248e-08 * ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.757356684413179e+00 -2.757356684428050e+00 1.48712e-11 8.48712e-11 2 2.477545694798514e+00 2.477545694799902e+00 1.38733e-12 5.40104e-10 3 -1.433726379095846e+00 -1.433726379109965e+00 1.41198e-11 6.67000e-09 * ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.744130992673036e-01 4.744130992703945e-01 3.09092e-12 2.47044e-09 2 -9.347243497731643e-01 -9.347243497586573e-01 1.45071e-11 4.24568e-09 * 3 1.250968986700315e+00 1.250968986704091e+00 3.77565e-12 4.96689e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.573081398991428e+00 -1.573081398951541e+00 3.98865e-11 1.66955e-10 2 -4.883754776661079e+00 -4.883754776647214e+00 1.38654e-11 1.67946e-10 3 -1.670600756236033e+00 -1.670600756206362e+00 2.96718e-11 2.33176e-08 * ----------------------------------------------------------------------------------------------------- 22 Ta 1 4.157317168981361e+00 4.157317169144505e+00 1.63144e-10 2.11512e-10 2 3.484118849194214e-01 3.484118848904983e-01 2.89231e-11 3.11028e-10 3 1.302189204038535e+00 1.302189204033006e+00 5.52891e-12 2.43835e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.019537794121163e-01 -5.019537794494041e-01 3.72878e-11 5.12553e-10 2 -9.787325231661089e-01 -9.787325232073152e-01 4.12063e-11 4.95009e-10 3 -2.281384235290800e+00 -2.281384235337690e+00 4.68900e-11 2.62768e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -7.238307760268441e-01 -7.238307759882038e-01 3.86403e-11 4.08059e-10 2 3.220618710307132e+00 3.220618710243038e+00 6.40945e-11 1.09832e-10 3 -3.955409563147677e-01 -3.955409562722264e-01 4.25412e-11 4.35366e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -6.860892885501139e+00 -6.860892885459791e+00 4.13474e-11 4.05292e-10 2 8.739220102398099e-01 8.739220101082092e-01 1.31601e-10 2.74376e-10 3 -6.628100918567957e-01 -6.628100918070802e-01 4.97156e-11 3.97888e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 7.049942795870059e-01 7.049942796190888e-01 3.20829e-11 2.28996e-10 2 -5.926070059699361e-01 -5.926070060448276e-01 7.48915e-11 9.19120e-10 3 -9.054580768058280e+00 -9.054580767918839e+00 1.39440e-10 4.50058e-09 * ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.838121749139187e+00 -1.838121749218078e+00 7.88909e-11 6.29617e-10 2 -2.385153607067695e+00 -2.385153607056827e+00 1.08673e-11 1.25877e-10 3 -3.301345204936739e+00 -3.301345204797214e+00 1.39525e-10 2.08925e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.622076657026363e+00 1.622076657032223e+00 5.85976e-12 2.57921e-09 2 -5.274467954121136e-01 -5.274467954456593e-01 3.35457e-11 3.53719e-09 3 -1.363086061575594e+00 -1.363086061593302e+00 1.77089e-11 3.08387e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 4.468240735891024e+00 4.468240735910507e+00 1.94831e-11 5.14108e-09 * 2 3.296258802002545e+00 3.296258802031713e+00 2.91673e-11 2.85861e-10 3 2.528822896634704e+00 2.528822896668184e+00 3.34799e-11 3.06877e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.956762083929549e+00 -2.956762084004092e+00 7.45426e-11 1.19652e-10 2 -9.212724778907508e-01 -9.212724779715691e-01 8.08182e-11 1.95146e-10 3 -3.930026055233528e+00 -3.930026055254502e+00 2.09739e-11 9.53944e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -9.618412779296948e-01 -9.618412779271243e-01 2.57050e-12 4.18767e-10 2 -4.549013436811075e-01 -4.549013437135701e-01 3.24626e-11 1.05254e-10 3 1.315447660602370e+00 1.315447660578559e+00 2.38112e-11 1.37294e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 5.490505153323746e-01 5.490505153503358e-01 1.79612e-11 6.57432e-10 2 -9.574206150886497e-01 -9.574206151025562e-01 1.39064e-11 1.34021e-10 3 -1.527149597586444e-01 -1.527149597095170e-01 4.91274e-11 7.59807e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 1.19757e-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 = Ag O Ta | a0 = 3.7756871865863406 | (Configuration in file "config-AgOTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 3.229104431661948e-01 3.229104431694458e-01 3.25101e-12 1.46358e-09 2 -1.060809721636905e+00 -1.060809721639598e+00 2.69362e-12 8.02800e-10 3 4.043251421619843e-01 4.043251421788300e-01 1.68457e-11 5.41652e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 2.483031560464886e+00 2.483031560439224e+00 2.56617e-11 2.23580e-09 2 1.134668405706409e+00 1.134668405696934e+00 9.47531e-12 3.15648e-11 3 -1.522836626562438e+00 -1.522836626520683e+00 4.17546e-11 3.20199e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.726707432420353e+00 1.726707432488181e+00 6.78280e-11 3.46514e-10 2 -1.016100071015679e+00 -1.016100071006451e+00 9.22840e-12 4.12796e-10 3 4.580371885634126e+00 4.580371885639559e+00 5.43388e-12 1.71429e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -5.170253172840827e+00 -5.170253172815259e+00 2.55680e-11 6.67261e-09 * 2 1.185761521599211e+00 1.185761521618139e+00 1.89277e-11 2.25981e-10 3 -3.209327112839053e+00 -3.209327112822236e+00 1.68172e-11 9.93178e-05 * ----------------------------------------------------------------------------------------------------- 5 O 1 1.357681292892338e-01 1.357681293303393e-01 4.11055e-11 3.23261e-09 * 2 7.004787188172673e-02 7.004787190376623e-02 2.20395e-11 9.21303e-11 3 5.061879128908235e-01 5.061879129023049e-01 1.14814e-11 1.87970e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 4.899471639045677e-01 4.899471638864809e-01 1.80868e-11 3.02015e-11 2 1.441270398584251e-01 1.441270398465130e-01 1.19121e-11 1.51304e-10 3 1.769928108090313e+00 1.769928108051626e+00 3.86875e-11 1.57252e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -1.832953616727903e+00 -1.832953616738650e+00 1.07470e-11 9.91571e-10 2 1.099240157402836e+00 1.099240157411487e+00 8.65108e-12 1.14568e-09 3 -2.077731279197659e+00 -2.077731279208666e+00 1.10068e-11 2.91087e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.956755666330829e+00 -2.956755666314977e+00 1.58522e-11 2.37314e-10 2 5.459945714393784e+00 5.459945714428300e+00 3.45155e-11 1.01323e-09 3 8.243435689594998e-01 8.243435689127142e-01 4.67856e-11 2.00557e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 3.208601031074813e+00 3.208601031093597e+00 1.87841e-11 2.60903e-10 2 2.470764282789669e+00 2.470764282804963e+00 1.52935e-11 3.66605e-11 3 4.303327686896675e+00 4.303327686871790e+00 2.48850e-11 1.52723e-09 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.644251625095946e+00 1.644251625096758e+00 8.11573e-13 4.78744e-11 2 7.582750269188933e-01 7.582750269254951e-01 6.60183e-12 1.25647e-10 3 1.677358610304009e+00 1.677358610291681e+00 1.23281e-11 2.88303e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.248662962044826e+00 1.248662962034877e+00 9.94960e-12 1.40521e-10 2 -1.396110699584245e+01 -1.396110699617528e+01 3.32829e-10 2.74491e-09 * 3 -1.336905347376340e+01 -1.336905347383713e+01 7.37277e-11 3.32001e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.429044517819827e+00 -1.429044517820876e+00 1.04960e-12 1.26468e-11 2 4.194864695781240e+00 4.194864695786443e+00 5.20295e-12 4.67688e-11 3 -6.624688175914413e+00 -6.624688175913700e+00 7.13207e-13 4.35749e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 -7.903534833455318e+00 -7.903534833434367e+00 2.09504e-11 2.25485e-10 2 1.745156876400503e+00 1.745156876400302e+00 2.01394e-13 1.48175e-10 3 6.213343530526871e+00 6.213343530441276e+00 8.55955e-11 3.20436e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 1.619526350754709e+00 1.619526350748833e+00 5.87574e-12 3.02660e-10 2 -1.503926703713636e+00 -1.503926703723245e+00 9.60965e-12 2.84008e-10 3 1.774354406839675e+00 1.774354406861031e+00 2.13556e-11 9.32097e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -1.422955966012912e+00 -1.422955966017031e+00 4.11893e-12 9.79867e-11 2 6.331072338934940e+00 6.331072338922159e+00 1.27809e-11 7.01059e-10 3 -4.743365323575376e+00 -4.743365323565726e+00 9.65006e-12 3.05829e-08 * ----------------------------------------------------------------------------------------------------- 16 O 1 3.451285925468031e+00 3.451285925517941e+00 4.99103e-11 1.23716e-10 2 4.988769199861206e+00 4.988769199889652e+00 2.84457e-11 1.43552e-10 3 -2.926884743712218e+00 -2.926884743737353e+00 2.51350e-11 3.76065e-09 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.737254637021451e+00 -1.737254637017388e+00 4.06253e-12 5.10243e-11 2 1.242388547037355e-01 1.242388546981525e-01 5.58298e-12 1.51008e-08 * 3 1.345135661819995e+00 1.345135661812798e+00 7.19713e-12 1.38872e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.342109036556508e+00 6.342109036615654e+00 5.91465e-11 4.16335e-10 2 -6.191192667105700e+00 -6.191192667146585e+00 4.08846e-11 1.94481e-10 3 -1.977668630157964e+00 -1.977668630176403e+00 1.84388e-11 5.16968e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 5.826376961975385e+00 5.826376961977866e+00 2.48068e-12 8.79164e-09 * 2 -2.289381986660017e+00 -2.289381986664619e+00 4.60254e-12 3.59452e-10 3 1.077112385828958e+00 1.077112385812784e+00 1.61740e-11 9.06267e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.809082364531027e+00 -6.809082364513256e+00 1.77707e-11 1.83025e-09 2 1.413330147830716e+00 1.413330147844130e+00 1.34148e-11 1.11967e-10 3 2.357267676642995e+00 2.357267676652525e+00 9.53015e-12 3.74349e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -5.303435729058481e-01 -5.303435729451897e-01 3.93416e-11 1.82209e-10 2 -4.437032720098607e+00 -4.437032720062234e+00 3.63727e-11 1.77310e-09 3 -1.878967027950359e+00 -1.878967027987058e+00 3.66991e-11 1.24960e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.876447480586051e+00 2.876447480588543e+00 2.49267e-12 2.34550e-11 2 -3.929653233742044e+00 -3.929653233755521e+00 1.34777e-11 1.11793e-10 3 6.879033097071512e+00 6.879033097033632e+00 3.78799e-11 1.11830e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.944227693318188e+00 -1.944227693291072e+00 2.71156e-11 2.13967e-10 2 4.334760191939087e+00 4.334760191934750e+00 4.33698e-12 5.43192e-11 3 8.316894033020231e-01 8.316894032787502e-01 2.32729e-11 2.96537e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 4.283407202135540e+00 4.283407202179723e+00 4.41833e-11 5.04275e-10 2 -1.816683718531183e-01 -1.816683718395528e-01 1.35655e-11 2.76302e-10 3 -2.324445393264253e+00 -2.324445393263519e+00 7.33191e-13 1.34332e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 3.147952356627738e-01 3.147952356410910e-01 2.16828e-11 2.12035e-10 2 -8.863010634246798e-03 -8.863010673730371e-03 3.94836e-11 2.30148e-10 3 -3.616594498386266e+00 -3.616594498441704e+00 5.54379e-11 7.28551e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -3.259887038662024e+00 -3.259887038634438e+00 2.75859e-11 6.00951e-10 2 6.950642879150122e-01 6.950642879035480e-01 1.14642e-11 1.32111e-10 3 1.729391515079205e+00 1.729391515103590e+00 2.43852e-11 7.48467e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -3.706404019068010e+00 -3.706404019080106e+00 1.20961e-11 7.31970e-11 2 1.616371457483018e+00 1.616371457471994e+00 1.10241e-11 1.94589e-10 3 1.340518644859389e+01 1.340518644865873e+01 6.48335e-11 6.82876e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.880806516655301e+00 6.880806516615738e+00 3.95630e-11 6.29772e-11 2 1.785448376026574e+00 1.785448376031239e+00 4.66449e-12 1.40739e-10 3 1.963187752683316e+00 1.963187752698353e+00 1.50364e-11 2.23145e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.314585803213022e+00 -4.314585803212529e+00 4.92939e-13 8.04577e-09 * 2 4.493103512735432e-01 4.493103512437194e-01 2.98239e-11 1.46001e-10 3 -4.134878274022921e+00 -4.134878274018211e+00 4.71001e-12 2.50970e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -8.281377119900234e-01 -8.281377119985153e-01 8.49187e-12 3.10501e-11 2 -3.241730904957751e+00 -3.241730904954047e+00 3.70415e-12 1.05117e-10 3 9.326397605953892e-01 9.326397605975824e-01 2.19313e-12 1.28106e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 2.888686959177077e+00 2.888686959183466e+00 6.38867e-12 6.17509e-09 * 2 -1.450800037210797e+00 -1.450800037246204e+00 3.54075e-11 3.81701e-10 3 -2.334258903049097e+00 -2.334258903039160e+00 9.93738e-12 3.67342e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.897901402534987e+00 -1.897901402519963e+00 1.50238e-11 9.62153e-10 2 -7.289503742295720e-01 -7.289503741892368e-01 4.03352e-11 1.32840e-10 3 -1.833485091525844e+00 -1.833485091527365e+00 1.52101e-12 6.81473e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 4.45487e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.45487e-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 4.45487e-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.