!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 5.968819136549075e-01 5.968819136545696e-01 3.37952e-13 6.70890e-11 2 -1.599358276278734e-01 -1.599358276325748e-01 4.70143e-12 3.27200e-10 3 2.130844989366407e-01 2.130844989426940e-01 6.05324e-12 6.28752e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 3.023010252273108e-01 3.023010251911415e-01 3.61693e-11 4.28236e-11 2 9.595309327274474e-01 9.595309327103835e-01 1.70639e-11 3.72656e-10 3 -6.250990516195293e-02 -6.250990516389947e-02 1.94654e-12 1.12160e-09 * ----------------------------------------------------------------------------------------------------- 3 Ag 1 7.939748002538974e-01 7.939748002708508e-01 1.69533e-11 5.60060e-11 2 -4.896768816664614e-01 -4.896768816779620e-01 1.15006e-11 2.21370e-09 * 3 -1.153633860155435e-01 -1.153633860071731e-01 8.37039e-12 6.23812e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -4.109470405457878e-01 -4.109470405341429e-01 1.16449e-11 2.59292e-10 2 8.819414133403880e-01 8.819414133189108e-01 2.14772e-11 4.11423e-11 3 4.050723154552788e-01 4.050723154678146e-01 1.25359e-11 4.88606e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.261284150663338e-01 2.261284151082914e-01 4.19577e-11 3.50059e-10 2 3.469348708606858e-01 3.469348708523988e-01 8.28693e-12 3.48039e-10 3 2.791563119908647e-01 2.791563119909859e-01 1.21181e-13 3.01715e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -7.401980637848785e-01 -7.401980637618008e-01 2.30778e-11 1.06028e-10 2 4.916860634763364e-01 4.916860634688938e-01 7.44260e-12 1.54528e-10 3 9.952082259464040e-01 9.952082259440637e-01 2.34035e-12 9.25431e-10 * ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.665154513759452e-01 3.665154513793802e-01 3.43497e-12 3.70640e-09 * 2 -1.784154276155144e+00 -1.784154276146716e+00 8.42815e-12 9.74110e-11 3 -1.100928558470223e+00 -1.100928558465822e+00 4.40115e-12 3.75810e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.380545836518331e-01 2.380545836615027e-01 9.66960e-12 2.60200e-10 2 -6.209605587840341e-01 -6.209605587843321e-01 2.97984e-13 1.40462e-10 3 -2.137249793759411e+00 -2.137249793762297e+00 2.88658e-12 1.52445e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 8.642664560325197e-01 8.642664560371751e-01 4.65539e-12 4.17048e-11 2 -4.532489914736129e-01 -4.532489914663209e-01 7.29194e-12 3.55143e-11 3 -7.989434044962829e-03 -7.989434037585732e-03 7.37710e-12 1.23697e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.827149028723635e-01 -1.827149028817451e-01 9.38158e-12 9.53303e-11 2 -1.319823532743470e+00 -1.319823532759136e+00 1.56659e-11 1.34081e-10 3 -1.755038624849227e+00 -1.755038624853464e+00 4.23639e-12 2.82443e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.417258209928460e-01 -1.417258210044198e-01 1.15738e-11 1.45073e-10 2 -1.049495968768702e+00 -1.049495968772597e+00 3.89488e-12 6.95148e-11 3 5.011472383209004e-01 5.011472383101074e-01 1.07929e-11 1.84706e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.606281005938940e-01 -1.606281005784291e-01 1.54649e-11 7.13193e-11 2 1.423030357246936e-01 1.423030357552395e-01 3.05460e-11 4.02023e-11 3 6.031306806648011e-01 6.031306806547976e-01 1.00036e-11 2.29607e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -3.092383064032833e+00 -3.092383063811577e+00 2.21255e-10 5.52765e-10 2 -7.730574628988506e-01 -7.730574629476039e-01 4.87533e-11 1.24532e-04 * 3 -2.708932279633951e+00 -2.708932279700314e+00 6.63625e-11 2.52753e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.809828459502268e-01 1.809828459477975e-01 2.42928e-12 3.12229e-11 2 1.037798277438793e-01 1.037798277389031e-01 4.97623e-12 7.48789e-11 3 -1.297621275588944e-01 -1.297621275603828e-01 1.48839e-12 3.90064e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.563573520246769e+00 1.563573520182128e+00 6.46414e-11 1.43485e-09 * 2 -5.336426950533566e-01 -5.336426950736670e-01 2.03104e-11 8.16281e-11 3 5.098115291977259e-01 5.098115291803202e-01 1.74056e-11 8.25972e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.998350391452207e+00 1.998350391343873e+00 1.08334e-10 4.25791e-11 2 2.131523006606856e+00 2.131523006625459e+00 1.86038e-11 1.28375e-10 3 1.423064943503279e+00 1.423064943551117e+00 4.78377e-11 9.17426e-06 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -6.600952791123134e-01 -6.600952791077179e-01 4.59544e-12 5.76889e-11 2 -7.356769493004088e-02 -7.356769491451992e-02 1.55210e-11 6.68351e-11 3 -3.413524976461200e-01 -3.413524976167578e-01 2.93621e-11 1.22644e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 1.402974051128922e+00 1.402974051153069e+00 2.41474e-11 5.97591e-11 2 2.647652536951046e+00 2.647652536926977e+00 2.40696e-11 3.32704e-09 * 3 3.668778542343420e-02 3.668778543442348e-02 1.09893e-11 1.11100e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.394159746910890e-02 8.394159743152324e-02 3.75857e-11 4.76808e-11 2 -9.952728082136759e-01 -9.952728082180340e-01 4.35807e-12 3.76366e-11 3 6.794772366539057e-01 6.794772366902500e-01 3.63443e-11 5.10556e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -7.908279742955604e-02 -7.908279740974583e-02 1.98102e-11 2.89572e-11 2 6.613701155907921e-01 6.613701155836420e-01 7.15006e-12 3.99836e-11 3 -3.413278395021888e-01 -3.413278395023023e-01 1.13465e-13 1.90978e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.631333274701938e-01 -9.631333274891498e-01 1.89561e-11 2.69942e-11 2 -6.588977023558420e-01 -6.588977024114984e-01 5.56564e-11 1.47561e-10 3 1.528423666896704e-01 1.528423667120194e-01 2.23490e-11 8.93195e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.689243828543186e-01 9.689243828703686e-01 1.60501e-11 6.96008e-11 2 1.150224074628542e+00 1.150224074613045e+00 1.54967e-11 3.68440e-10 3 1.769713337350262e+00 1.769713337326980e+00 2.32814e-11 1.21251e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.600939387645713e-01 -5.600939387365650e-01 2.80063e-11 1.00067e-10 2 3.903354505846792e-01 3.903354505853240e-01 6.44873e-13 6.49829e-11 3 -5.135452079769126e-01 -5.135452079965470e-01 1.96344e-11 1.00371e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.737608921142142e-01 1.737608921238128e-01 9.59857e-12 1.07262e-09 * 2 1.014826789987893e+00 1.014826789989312e+00 1.41887e-12 9.73330e-11 3 -1.195616312212211e+00 -1.195616312243410e+00 3.11988e-11 3.81783e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.389350260795090e+00 -1.389350260786788e+00 8.30203e-12 2.02445e-11 2 8.565014565614893e-01 8.565014566208277e-01 5.93383e-11 1.50940e-10 3 7.231913251989923e-01 7.231913252017502e-01 2.75791e-12 4.01874e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.282757280059785e+00 -1.282757280115983e+00 5.61975e-11 5.02274e-09 * 2 5.029473848837259e-01 5.029473848754633e-01 8.26261e-12 1.99929e-10 3 1.045413880725894e+00 1.045413880734538e+00 8.64397e-12 3.80107e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.408680640201557e+00 1.408680640202656e+00 1.09934e-12 1.07486e-10 2 -2.723155679710277e+00 -2.723155679720118e+00 9.84102e-12 9.08065e-11 3 1.202106825861530e+00 1.202106825862049e+00 5.19140e-13 3.73475e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.535428590630175e-01 -9.535428590574063e-01 5.61118e-12 2.41757e-11 2 1.622630555514593e-02 1.622630555160654e-02 3.53938e-12 2.94685e-11 3 -1.518263517158637e+00 -1.518263517158836e+00 1.99174e-13 2.03626e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.337268841472670e+00 -1.337268841537743e+00 6.50728e-11 3.66573e-10 2 -8.422095830610974e-01 -8.422095830529389e-01 8.15847e-12 1.49345e-10 3 1.494865168671944e+00 1.494865168716340e+00 4.43963e-11 5.94406e-09 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 2.382107492746706e-01 2.382107492671209e-01 7.54963e-12 6.76434e-11 2 -6.609176514164983e-02 -6.609176514389695e-02 2.24712e-12 4.44152e-11 3 1.639013610788125e-01 1.639013610077539e-01 7.10586e-11 1.10219e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.960409450491003e-02 3.960409451477317e-02 9.86314e-12 1.60672e-10 2 1.672136601279710e-01 1.672136601337382e-01 5.76719e-12 3.77960e-11 3 -1.356811513640971e-01 -1.356811513626843e-01 1.41276e-12 7.33478e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.067957665301477e-01 5.067957665345004e-01 4.35274e-12 3.24888e-10 2 7.819450323251756e-02 7.819450322601129e-02 6.50627e-12 2.58876e-10 3 -1.343143963160039e-01 -1.343143963265548e-01 1.05509e-11 1.05382e-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 = 3: |F_model - F_numer| error = ----------------------- = 9.23357e-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 4.100383618259996e-01 6.61665e-12 1.84439e-10 2 1.078935390202364e+00 1.078935390199223e+00 3.14104e-12 7.40297e-12 3 1.645018520874247e+00 1.645018520919674e+00 4.54268e-11 1.90894e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.165496272148233e+00 1.165496272150413e+00 2.18026e-12 3.27660e-11 2 -2.396358361214907e+00 -2.396358361228694e+00 1.37867e-11 3.47924e-10 3 8.832450203123179e-01 8.832450202958134e-01 1.65045e-11 4.92555e-09 * ----------------------------------------------------------------------------------------------------- 3 O 1 -1.339754109852107e+00 -1.339754109806431e+00 4.56759e-11 2.35513e-10 2 2.695637699808311e+00 2.695637699634325e+00 1.73986e-10 4.87349e-10 3 -1.518415402577212e+00 -1.518415402560696e+00 1.65161e-11 1.11182e-09 * ----------------------------------------------------------------------------------------------------- 4 O 1 1.571386018826593e+00 1.571386018837121e+00 1.05274e-11 1.12348e-09 * 2 -2.315384636996749e+00 -2.315384637126555e+00 1.29805e-10 4.58903e-10 3 -1.330979536510064e+00 -1.330979536556130e+00 4.60658e-11 3.05053e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.122964523284337e+00 -1.122964523273305e+00 1.10321e-11 2.46450e-11 2 1.458572646175920e+00 1.458572646164494e+00 1.14262e-11 4.90299e-11 3 2.979041872052341e-01 2.979041872115306e-01 6.29652e-12 2.73218e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -5.500483734899856e-01 -5.500483734920874e-01 2.10176e-12 5.52898e-11 2 9.828972800459750e-01 9.828972800453828e-01 5.92193e-13 2.89799e-11 3 7.571669117880252e-01 7.571669117887032e-01 6.78013e-13 1.98220e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 -1.527779675914334e+00 -1.527779675910135e+00 4.19864e-12 1.09175e-10 2 3.384369282802208e-01 3.384369282712910e-01 8.92980e-12 1.58587e-10 3 1.373232251700619e+00 1.373232251703882e+00 3.26295e-12 2.23994e-09 * ----------------------------------------------------------------------------------------------------- 8 O 1 -1.006734748152110e+00 -1.006734748160595e+00 8.48432e-12 2.30181e-10 2 8.546032431516176e-01 8.546032431542739e-01 2.65632e-12 7.08742e-11 3 -3.391623150013486e-01 -3.391623149756217e-01 2.57270e-11 4.10499e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 4.026185982947962e-01 4.026185982912081e-01 3.58813e-12 3.38882e-10 2 -4.092170929053776e-01 -4.092170929865900e-01 8.12124e-11 7.00782e-10 3 5.799247805494471e-01 5.799247806153981e-01 6.59510e-11 2.30622e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 5.139519326820641e-01 5.139519326621869e-01 1.98772e-11 5.49851e-10 2 -5.418961240439867e-01 -5.418961240335309e-01 1.04557e-11 9.16289e-10 3 7.225418357492120e-01 7.225418357586432e-01 9.43112e-12 6.01845e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.025070143786380e+00 -1.025070143846407e+00 6.00267e-11 2.88829e-10 2 -6.981003651410478e-01 -6.981003651538402e-01 1.27924e-11 4.54883e-11 3 1.906865630648804e+00 1.906865630665266e+00 1.64619e-11 2.88318e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 6.872029058593614e-01 6.872029058569238e-01 2.43761e-12 1.16866e-10 2 -6.839220190924290e-01 -6.839220190924263e-01 2.66454e-15 1.59019e-10 3 8.206873378502104e-01 8.206873378492202e-01 9.90208e-13 4.91578e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 1.245443788266822e+00 1.245443788246463e+00 2.03595e-11 7.06619e-11 2 4.500394828940353e-01 4.500394829023781e-01 8.34277e-12 1.32916e-10 3 6.747256309748019e-01 6.747256309775385e-01 2.73659e-12 2.73302e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.511985284661104e-01 -3.511985284561961e-01 9.91429e-12 1.25813e-10 2 -1.877102114099039e+00 -1.877102114105218e+00 6.17884e-12 2.33587e-10 3 1.153774441677768e+00 1.153774441668795e+00 8.97349e-12 1.54569e-10 ----------------------------------------------------------------------------------------------------- 15 O 1 -9.255795641260905e-01 -9.255795641314203e-01 5.32974e-12 4.23297e-10 2 4.143270804883616e-01 4.143270804977435e-01 9.38183e-12 4.02428e-12 3 -2.060297014977735e+00 -2.060297014974474e+00 3.26095e-12 2.37120e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 4.550931395125496e-02 4.550931395459962e-02 3.34466e-12 3.37065e-10 2 -1.346389357090271e+00 -1.346389357088709e+00 1.56186e-12 1.33991e-10 3 7.311424705302293e-01 7.311424705469290e-01 1.66998e-11 3.34296e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 2.884831395482389e+00 2.884831395492516e+00 1.01270e-11 2.26838e-10 2 8.023544464622189e-01 8.023544464593203e-01 2.89857e-12 9.78282e-10 * 3 2.629643035614585e+00 2.629643035606145e+00 8.43992e-12 2.01304e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.786515640794535e-01 -1.786515640918908e-01 1.24373e-11 3.42504e-09 * 2 -1.106106648603846e+00 -1.106106648521190e+00 8.26563e-11 2.64620e-10 3 -7.515131675801423e-01 -7.515131676203570e-01 4.02147e-11 3.62291e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.049049060273716e+00 -3.049049060274378e+00 6.61693e-13 1.92709e-10 2 1.690387995140739e-01 1.690387994914699e-01 2.26040e-11 6.79614e-11 3 -2.634499680939903e+00 -2.634499680988861e+00 4.89577e-11 4.14159e-10 ----------------------------------------------------------------------------------------------------- 20 O 1 1.427901659649135e+00 1.427901659650864e+00 1.72840e-12 1.64050e-10 2 5.443928073187846e-01 5.443928073663094e-01 4.75248e-11 6.55784e-11 3 -3.818049787482860e-01 -3.818049787402607e-01 8.02525e-12 1.95724e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.920123446334930e+00 1.920123446335025e+00 9.48130e-14 5.78915e-11 2 2.377982212704699e-01 2.377982212783956e-01 7.92577e-12 1.39430e-10 3 -6.929390022319512e-01 -6.929390022411018e-01 9.15068e-12 1.94002e-10 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.810632641632530e-01 -5.810632641648942e-01 1.64113e-12 7.56484e-11 2 3.940906773702730e-01 3.940906773478700e-01 2.24030e-11 3.33169e-10 3 6.098413681146918e-01 6.098413681186481e-01 3.95628e-12 6.39480e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.265214595961308e-01 -8.265214595952489e-01 8.81850e-13 5.18866e-11 2 4.531618080319246e-01 4.531618080321236e-01 1.99007e-13 7.99346e-11 3 -5.978433519707597e-01 -5.978433519693043e-01 1.45539e-12 2.38268e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 1.487421413288607e+00 1.487421413319732e+00 3.11251e-11 1.31367e-10 2 1.159786589844325e+00 1.159786589865736e+00 2.14109e-11 9.58600e-11 3 -3.973471745411968e-01 -3.973471744994914e-01 4.17054e-11 2.01896e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 2.090064197202976e+00 2.090064197157469e+00 4.55067e-11 1.30942e-10 2 2.006266795215633e+00 2.006266795227079e+00 1.14460e-11 2.27671e-11 3 -1.667670830368671e+00 -1.667670830342902e+00 2.57692e-11 3.68467e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -9.696461986802209e-01 -9.696461986806140e-01 3.93019e-13 9.67626e-12 2 -6.281446847541144e-01 -6.281446847583655e-01 4.25104e-12 6.36140e-11 3 7.294777874743552e-01 7.294777874639405e-01 1.04147e-11 8.73858e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -6.194048007034149e-01 -6.194048006961816e-01 7.23321e-12 2.34934e-10 2 5.511271566332709e-02 5.511271566453702e-02 1.20992e-12 7.49591e-12 3 5.100163311119841e-01 5.100163311819279e-01 6.99438e-11 1.49402e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.581026515176983e-01 6.581026515176654e-01 3.28626e-14 2.01351e-11 2 -2.882177844000848e-01 -2.882177844021672e-01 2.08239e-12 2.02393e-11 3 -6.898820960387766e-01 -6.898820960378069e-01 9.69669e-13 1.25772e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 4.886493381120798e-02 4.886493392012446e-02 1.08916e-10 2.26452e-10 2 1.435744158445430e+00 1.435744158517980e+00 7.25497e-11 1.04547e-09 * 3 -1.448328947003969e+00 -1.448328947005505e+00 1.53610e-12 1.87561e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -8.254857606689673e-01 -8.254857606900181e-01 2.10508e-11 4.36322e-11 2 -6.634271927454946e-01 -6.634271927557078e-01 1.02133e-11 7.70282e-11 3 4.644643720412352e-01 4.644643720497583e-01 8.52307e-12 1.44386e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 -9.889226451228872e-01 -9.889226451232394e-01 3.52163e-13 2.34987e-10 2 -1.433312845736547e+00 -1.433312845818526e+00 8.19793e-11 6.50261e-10 3 -8.798814719844965e-01 -8.798814719916128e-01 7.11631e-12 1.19943e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -6.710824687759533e-01 -6.710824687824044e-01 6.45106e-12 4.68667e-11 2 -1.143617543359370e+00 -1.143617543331855e+00 2.75160e-11 1.03369e-10 3 -1.099106943743257e+00 -1.099106943750363e+00 7.10587e-12 3.24696e-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 = ----------------------- = 2.22893e-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 2.801656958583197e-01 2.801656958377977e-01 2.05221e-11 6.41369e-10 2 -8.276593251441771e-01 -8.276593251397434e-01 4.43368e-12 4.44998e-09 3 3.448885889682711e+00 3.448885889678507e+00 4.20419e-12 2.91164e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.154091212747618e+00 2.154091212705852e+00 4.17657e-11 1.77169e-10 2 -9.318272024058293e-02 -9.318272022080715e-02 1.97758e-11 1.86070e-10 3 2.350054863057858e+00 2.350054863029216e+00 2.86420e-11 1.62481e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -6.720818394296828e-02 -6.720818390080611e-02 4.21622e-11 1.02625e-10 2 -4.857495125906688e+00 -4.857495125933835e+00 2.71472e-11 1.18481e-10 3 -3.343290734131422e+00 -3.343290734092651e+00 3.87708e-11 9.16858e-11 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -1.379257010308299e+00 -1.379257010345696e+00 3.73965e-11 1.71441e-10 2 4.398700808369214e+00 4.398700808382551e+00 1.33369e-11 1.00209e-10 3 -1.969648718066460e+00 -1.969648718057736e+00 8.72347e-12 4.91031e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 2.136694835157733e-01 2.136694835313788e-01 1.56055e-11 1.20935e-10 2 -5.630349303087536e-01 -5.630349302891403e-01 1.96133e-11 2.29182e-10 3 1.177462161304976e+00 1.177462161312184e+00 7.20823e-12 7.58364e-11 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.226935890189177e+00 -2.226935890189581e+00 4.04121e-13 9.59788e-11 2 6.929071010968501e+00 6.929071010995116e+00 2.66152e-11 5.34355e-11 3 4.232442335130191e+00 4.232442335128806e+00 1.38467e-12 1.50177e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -9.644417970413574e+00 -9.644417970559864e+00 1.46290e-10 8.33750e-09 * 2 3.834281806859984e+00 3.834281806809265e+00 5.07185e-11 2.00595e-10 3 2.736002172488122e+00 2.736002172396489e+00 9.16334e-11 1.22247e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 5.460220875418593e+00 5.460220875401183e+00 1.74101e-11 1.38766e-10 2 3.494635036821917e+00 3.494635036700725e+00 1.21192e-10 2.64252e-09 3 -1.706076708759446e+00 -1.706076708763793e+00 4.34697e-12 7.08085e-11 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.564879102124844e+00 1.564879102118454e+00 6.39000e-12 1.50876e-09 2 -1.034510910980381e+00 -1.034510910965683e+00 1.46978e-11 5.15690e-09 * 3 -2.399999208032991e+00 -2.399999208037634e+00 4.64295e-12 6.94931e-09 * ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.905531528452236e+00 -2.905531528491269e+00 3.90332e-11 2.93319e-10 2 -1.904495873892352e+00 -1.904495873894458e+00 2.10609e-12 3.29391e-10 3 2.594462141539763e+00 2.594462141533266e+00 6.49703e-12 2.33197e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 3.501419533770864e+00 3.501419533812126e+00 4.12621e-11 1.65620e-10 2 -6.210002048016690e+00 -6.210002047951798e+00 6.48921e-11 2.09811e-09 3 4.482560216525134e+00 4.482560216551530e+00 2.63958e-11 3.13118e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.202213818240047e-01 -8.202213818252876e-01 1.28286e-12 9.33011e-11 2 4.634324135752344e+00 4.634324135764393e+00 1.20490e-11 2.96390e-10 3 7.347986965575989e+00 7.347986965620010e+00 4.40217e-11 9.92740e-09 * ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.410708588984838e+00 -2.410708588960476e+00 2.43618e-11 3.75478e-10 2 -1.941652134349336e+00 -1.941652134343032e+00 6.30407e-12 2.56649e-10 3 -4.050370712072260e+00 -4.050370712077452e+00 5.19229e-12 1.93816e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.049947060626915e+00 -1.049947060634359e+00 7.44427e-12 7.79734e-10 2 -1.374178922319378e+00 -1.374178922337934e+00 1.85565e-11 2.14464e-09 3 1.013615929605030e+00 1.013615929613566e+00 8.53539e-12 8.05693e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.075479564014460e+00 4.075479564056965e+00 4.25056e-11 1.10432e-09 2 -2.464601844579046e+00 -2.464601844580927e+00 1.88116e-12 4.84557e-10 3 1.173728171320205e+00 1.173728171345461e+00 2.52560e-11 2.72690e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.668448515111356e+00 1.668448515105908e+00 5.44809e-12 4.01707e-10 2 1.980900976280791e+00 1.980900976276147e+00 4.64384e-12 5.81691e-10 3 1.821961723097597e+00 1.821961723031114e+00 6.64830e-11 1.37924e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.641631016711319e+00 1.641631016706259e+00 5.05929e-12 1.10929e-10 2 1.517754511153399e+00 1.517754511179683e+00 2.62839e-11 1.36927e-10 3 -3.648768322567907e-01 -3.648768322685795e-01 1.17888e-11 7.46966e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.141970794726904e+00 6.141970794682358e+00 4.45466e-11 6.53144e-09 * 2 -3.099598058025564e+00 -3.099598058164943e+00 1.39379e-10 3.30565e-10 3 -6.965129356265271e-01 -6.965129355856540e-01 4.08731e-11 4.59420e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.757356684413428e+00 -2.757356684437856e+00 2.44276e-11 8.65006e-11 2 2.477545694798315e+00 2.477545694780666e+00 1.76490e-11 8.46274e-11 3 -1.433726379096186e+00 -1.433726379096370e+00 1.84297e-13 6.79331e-09 * ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.744130992672272e-01 4.744130992732147e-01 5.98754e-12 2.30483e-10 2 -9.347243497729454e-01 -9.347243497561211e-01 1.68243e-11 1.01361e-10 3 1.250968986700358e+00 1.250968986704090e+00 3.73146e-12 4.96700e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.573081398991421e+00 -1.573081398996904e+00 5.48317e-12 3.77454e-10 2 -4.883754776661065e+00 -4.883754776664741e+00 3.67617e-12 4.95488e-11 3 -1.670600756236048e+00 -1.670600756199911e+00 3.61362e-11 2.32844e-08 * ----------------------------------------------------------------------------------------------------- 22 Ta 1 4.157317168981455e+00 4.157317169014467e+00 3.30127e-11 1.72827e-10 2 3.484118849191308e-01 3.484118848111628e-01 1.07968e-10 4.07271e-10 3 1.302189204038566e+00 1.302189203948298e+00 9.02685e-11 1.80472e-08 * ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.019537794121051e-01 -5.019537793926220e-01 1.94831e-11 1.40559e-10 2 -9.787325231660433e-01 -9.787325232386901e-01 7.26468e-11 1.15830e-09 3 -2.281384235290764e+00 -2.281384235246706e+00 4.40585e-11 2.55940e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -7.238307760268328e-01 -7.238307760483218e-01 2.14890e-11 7.83940e-09 * 2 3.220618710307229e+00 3.220618710341257e+00 3.40279e-11 8.84977e-11 3 -3.955409563154259e-01 -3.955409563301910e-01 1.47651e-11 2.74663e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -6.860892885500790e+00 -6.860892885556053e+00 5.52633e-11 3.31724e-10 2 8.739220102388782e-01 8.739220102926313e-01 5.37531e-11 2.87735e-10 3 -6.628100918571391e-01 -6.628100918279304e-01 2.92087e-11 3.76840e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 7.049942795875803e-01 7.049942795465594e-01 4.10210e-11 4.36362e-09 2 -5.926070059701203e-01 -5.926070059797186e-01 9.59832e-12 8.73320e-10 3 -9.054580768058781e+00 -9.054580768025650e+00 3.31308e-11 7.26420e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.838121749140331e+00 -1.838121749098224e+00 4.21068e-11 2.67100e-09 2 -2.385153607067061e+00 -2.385153607025956e+00 4.11053e-11 6.14938e-10 3 -3.301345204937628e+00 -3.301345204917727e+00 1.99005e-11 4.60774e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.622076657026494e+00 1.622076657032225e+00 5.73097e-12 2.58340e-09 2 -5.274467954120865e-01 -5.274467954042755e-01 7.81097e-12 3.55317e-09 3 -1.363086061574315e+00 -1.363086061620350e+00 4.60352e-11 3.35423e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 4.468240735890278e+00 4.468240735952335e+00 6.20570e-11 8.11785e-10 2 3.296258802002581e+00 3.296258801943400e+00 5.91811e-11 1.27158e-09 3 2.528822896635371e+00 2.528822896677710e+00 4.23395e-11 8.96332e-11 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.956762083929829e+00 -2.956762083890556e+00 3.92726e-11 4.58376e-10 2 -9.212724778904584e-01 -9.212724778953633e-01 4.90485e-12 3.25721e-09 3 -3.930026055233349e+00 -3.930026055230891e+00 2.45848e-12 3.63682e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -9.618412779296694e-01 -9.618412779025995e-01 2.70699e-11 1.27379e-10 2 -4.549013436810672e-01 -4.549013436960521e-01 1.49849e-11 5.93812e-09 * 3 1.315447660602434e+00 1.315447660622978e+00 2.05433e-11 1.44670e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 5.490505153333348e-01 5.490505154551297e-01 1.21795e-10 1.70148e-09 2 -9.574206150884840e-01 -9.574206150711189e-01 1.73651e-11 3.57481e-10 3 -1.527149597587749e-01 -1.527149598463308e-01 8.75558e-11 3.17893e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 6.27337e-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. 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 3.229104431661649e-01 3.229104431659624e-01 2.02505e-13 1.45604e-09 2 -1.060809721636953e+00 -1.060809721640525e+00 3.57203e-12 1.55215e-09 3 4.043251421619649e-01 4.043251421767940e-01 1.48291e-11 8.76951e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 2.483031560464935e+00 2.483031560472769e+00 7.83373e-12 1.61317e-10 2 1.134668405706513e+00 1.134668405702238e+00 4.27547e-12 1.01049e-10 3 -1.522836626562532e+00 -1.522836626568512e+00 5.97988e-12 7.44769e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.726707432420277e+00 1.726707432429049e+00 8.77143e-12 1.37823e-10 2 -1.016100071015816e+00 -1.016100071011915e+00 3.90155e-12 6.12999e-11 3 4.580371885634219e+00 4.580371885599886e+00 3.43325e-11 5.20601e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -5.170253172841027e+00 -5.170253172835215e+00 5.81224e-12 6.68020e-09 * 2 1.185761521599059e+00 1.185761521608742e+00 9.68337e-12 8.88234e-11 3 -3.209327112838916e+00 -3.209327112837692e+00 1.22480e-12 5.57603e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 1.357681292892889e-01 1.357681292813335e-01 7.95539e-12 5.46784e-11 2 7.004787188168582e-02 7.004787187175876e-02 9.92706e-12 1.67850e-09 3 5.061879128907960e-01 5.061879128999728e-01 9.17677e-12 1.98331e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 4.899471639045202e-01 4.899471639037709e-01 7.49345e-13 3.47350e-12 2 1.441270398584187e-01 1.441270398599614e-01 1.54277e-12 3.90108e-09 * 3 1.769928108090343e+00 1.769928108078934e+00 1.14089e-11 7.30993e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -1.832953616727764e+00 -1.832953616728924e+00 1.16018e-12 1.24809e-10 2 1.099240157402711e+00 1.099240157394025e+00 8.68661e-12 7.52767e-11 3 -2.077731279197683e+00 -2.077731279202154e+00 4.47153e-12 8.38964e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.956755666330884e+00 -2.956755666302648e+00 2.82370e-11 2.59095e-10 2 5.459945714393806e+00 5.459945714387925e+00 5.88063e-12 1.04848e-09 3 8.243435689597067e-01 8.243435689605055e-01 7.98805e-13 1.11292e-09 ----------------------------------------------------------------------------------------------------- 9 O 1 3.208601031074481e+00 3.208601031038895e+00 3.55862e-11 1.02606e-10 2 2.470764282789389e+00 2.470764282780586e+00 8.80318e-12 6.87792e-10 3 4.303327686897187e+00 4.303327686884080e+00 1.31077e-11 4.19401e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.644251625096071e+00 1.644251625096925e+00 8.53539e-13 1.12649e-10 2 7.582750269196752e-01 7.582750269135433e-01 6.13187e-12 1.91962e-11 3 1.677358610304348e+00 1.677358610301693e+00 2.65543e-12 5.04423e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.248662962044388e+00 1.248662962038877e+00 5.51070e-12 5.83358e-10 2 -1.396110699584200e+01 -1.396110699586230e+01 2.03020e-11 6.08441e-10 3 -1.336905347376394e+01 -1.336905347361402e+01 1.49919e-10 6.67020e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.429044517819493e+00 -1.429044517826455e+00 6.96154e-12 7.89830e-11 2 4.194864695781020e+00 4.194864695786217e+00 5.19673e-12 7.98668e-11 3 -6.624688175914793e+00 -6.624688175904709e+00 1.00835e-11 6.58140e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 -7.903534833454271e+00 -7.903534833461255e+00 6.98375e-12 1.19779e-08 * 2 1.745156876400389e+00 1.745156876395264e+00 5.12479e-12 6.02383e-11 3 6.213343530527069e+00 6.213343530483350e+00 4.37188e-11 7.97043e-09 * ----------------------------------------------------------------------------------------------------- 14 O 1 1.619526350754535e+00 1.619526350754650e+00 1.14353e-13 1.07355e-10 2 -1.503926703713529e+00 -1.503926703715851e+00 2.32214e-12 4.51743e-11 3 1.774354406839462e+00 1.774354406837462e+00 2.00018e-12 2.03215e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -1.422955966012882e+00 -1.422955966010730e+00 2.15139e-12 1.30004e-10 2 6.331072338934207e+00 6.331072338946592e+00 1.23856e-11 5.34444e-09 * 3 -4.743365323575631e+00 -4.743365323578093e+00 2.46203e-12 2.20790e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 3.451285925467058e+00 3.451285925489751e+00 2.26925e-11 2.55081e-10 2 4.988769199860966e+00 4.988769199874649e+00 1.36824e-11 4.31683e-10 3 -2.926884743712737e+00 -2.926884743707408e+00 5.32951e-12 3.40840e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.737254637021480e+00 -1.737254637018248e+00 3.23164e-12 1.26450e-10 2 1.242388547038102e-01 1.242388547047630e-01 9.52863e-13 3.37453e-11 3 1.345135661820003e+00 1.345135661832207e+00 1.22045e-11 5.74478e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.342109036556060e+00 6.342109036539832e+00 1.62279e-11 1.71960e-10 2 -6.191192667106033e+00 -6.191192667038235e+00 6.77973e-11 7.36295e-10 3 -1.977668630157319e+00 -1.977668630138999e+00 1.83198e-11 3.20247e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 5.826376961975613e+00 5.826376961991633e+00 1.60201e-11 6.73737e-11 2 -2.289381986659137e+00 -2.289381986691582e+00 3.24452e-11 2.01772e-11 3 1.077112385828441e+00 1.077112385860659e+00 3.22189e-11 3.44687e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.809082364531615e+00 -6.809082364529233e+00 2.38209e-12 5.06764e-10 2 1.413330147829761e+00 1.413330147823888e+00 5.87264e-12 1.73390e-11 3 2.357267676643128e+00 2.357267676645533e+00 2.40474e-12 2.66834e-09 * ----------------------------------------------------------------------------------------------------- 21 Ta 1 -5.303435729063160e-01 -5.303435729365222e-01 3.02063e-11 1.50520e-10 2 -4.437032720099081e+00 -4.437032720084830e+00 1.42508e-11 1.55639e-10 3 -1.878967027951486e+00 -1.878967027908009e+00 4.34772e-11 1.79398e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.876447480585552e+00 2.876447480573662e+00 1.18905e-11 4.12013e-11 2 -3.929653233741732e+00 -3.929653233776351e+00 3.46194e-11 2.56605e-10 3 6.879033097070963e+00 6.879033097045915e+00 2.50484e-11 1.44306e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.944227693318865e+00 -1.944227693310077e+00 8.78764e-12 1.09963e-10 2 4.334760191939952e+00 4.334760191935249e+00 4.70290e-12 5.87024e-11 3 8.316894033025439e-01 8.316894032997953e-01 2.74858e-12 9.05493e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 4.283407202136637e+00 4.283407202189448e+00 5.28111e-11 4.34849e-10 2 -1.816683718534096e-01 -1.816683718766574e-01 2.32478e-11 4.08589e-10 3 -2.324445393263403e+00 -2.324445393275705e+00 1.23017e-11 2.77515e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 3.147952356640533e-01 3.147952356599476e-01 4.10572e-12 4.30761e-10 2 -8.863010634139218e-03 -8.863010640438720e-03 6.29950e-12 4.49216e-10 3 -3.616594498386629e+00 -3.616594498401660e+00 1.50311e-11 2.25342e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -3.259887038662422e+00 -3.259887038622087e+00 4.03348e-11 4.40748e-10 2 6.950642879151032e-01 6.950642878893397e-01 2.57635e-11 1.55259e-10 3 1.729391515079120e+00 1.729391515112223e+00 3.31029e-11 1.43569e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -3.706404019066215e+00 -3.706404019073136e+00 6.92024e-12 2.67343e-09 * 2 1.616371457483730e+00 1.616371457454036e+00 2.96936e-11 3.01257e-08 * 3 1.340518644859335e+01 1.340518644864978e+01 5.64242e-11 4.31097e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.880806516655398e+00 6.880806516658514e+00 3.11573e-12 3.52712e-10 2 1.785448376026655e+00 1.785448376006751e+00 1.99045e-11 5.88503e-10 3 1.963187752683168e+00 1.963187752698285e+00 1.51164e-11 2.21188e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.314585803212927e+00 -4.314585803193154e+00 1.97726e-11 8.04383e-09 * 2 4.493103512728260e-01 4.493103512579402e-01 1.48858e-11 1.03862e-10 3 -4.134878274022501e+00 -4.134878274019289e+00 3.21254e-12 1.85290e-09 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 -8.281377119899701e-01 -8.281377119870322e-01 2.93787e-12 4.47694e-11 2 -3.241730904957682e+00 -3.241730904959096e+00 1.41354e-12 1.26539e-11 3 9.326397605958171e-01 9.326397605961645e-01 3.47389e-13 4.79993e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 2.888686959176755e+00 2.888686959195556e+00 1.88010e-11 7.11444e-11 2 -1.450800037210291e+00 -1.450800037276576e+00 6.62852e-11 2.09567e-10 3 -2.334258903049163e+00 -2.334258903024367e+00 2.47966e-11 1.00148e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.897901402535656e+00 -1.897901402523987e+00 1.16691e-11 3.24720e-10 2 -7.289503742298793e-01 -7.289503741852392e-01 4.46401e-11 3.41083e-10 3 -1.833485091524894e+00 -1.833485091560112e+00 3.52176e-11 1.39411e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 7.10763e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.22893e-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 2.22893e-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.