!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.07999992371 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 5.968819136549258e-01 5.968819136608032e-01 5.87741e-12 5.51752e-11 2 -1.599358276278977e-01 -1.599358276366551e-01 8.75747e-12 8.86805e-11 3 2.130844989366327e-01 2.130844989569593e-01 2.03266e-11 2.46776e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 3.023010252272939e-01 3.023010252438962e-01 1.66023e-11 2.33806e-11 2 9.595309327275103e-01 9.595309327189918e-01 8.51852e-12 1.01399e-10 3 -6.250990516199444e-02 -6.250990514329971e-02 1.86947e-11 4.68394e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 7.939748002538976e-01 7.939748002546110e-01 7.13429e-13 9.05561e-11 2 -4.896768816665776e-01 -4.896768816965437e-01 2.99661e-11 2.68525e-10 3 -1.153633860155840e-01 -1.153633860086409e-01 6.94304e-12 7.40404e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -4.109470405458696e-01 -4.109470405388246e-01 7.04503e-12 1.79114e-10 2 8.819414133404341e-01 8.819414133374200e-01 3.01403e-12 1.15671e-10 3 4.050723154553295e-01 4.050723154767723e-01 2.14428e-11 3.03369e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.261284150663469e-01 2.261284150677810e-01 1.43405e-12 1.68731e-10 2 3.469348708606653e-01 3.469348708663645e-01 5.69922e-12 1.44751e-10 3 2.791563119908583e-01 2.791563119889598e-01 1.89848e-12 4.61223e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -7.401980637847518e-01 -7.401980637795342e-01 5.21760e-12 7.87466e-11 2 4.916860634763967e-01 4.916860634751590e-01 1.23768e-12 8.36219e-11 3 9.952082259465199e-01 9.952082259500916e-01 3.57170e-12 2.01347e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.665154513757711e-01 3.665154513952918e-01 1.95207e-11 3.67993e-10 2 -1.784154276154980e+00 -1.784154276176432e+00 2.14522e-11 1.68445e-09 * 3 -1.100928558469912e+00 -1.100928558457579e+00 1.23337e-11 1.28834e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.380545836518978e-01 2.380545836125681e-01 3.93297e-11 1.40099e-10 2 -6.209605587839052e-01 -6.209605587875343e-01 3.62910e-12 1.57883e-10 3 -2.137249793759592e+00 -2.137249793762424e+00 2.83285e-12 3.85052e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 8.642664560327677e-01 8.642664560303798e-01 2.38798e-12 1.02451e-10 2 -4.532489914736264e-01 -4.532489914631115e-01 1.05149e-11 1.07768e-11 3 -7.989434044996489e-03 -7.989434042618683e-03 2.37781e-12 1.57985e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.827149028725105e-01 -1.827149028724006e-01 1.09829e-13 5.77509e-11 2 -1.319823532743729e+00 -1.319823532740194e+00 3.53562e-12 1.61750e-10 3 -1.755038624849408e+00 -1.755038624848291e+00 1.11755e-12 2.26844e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.417258209930122e-01 -1.417258209898748e-01 3.13741e-12 1.45371e-10 2 -1.049495968768689e+00 -1.049495968737328e+00 3.13614e-11 3.20883e-10 3 5.011472383206198e-01 5.011472383120248e-01 8.59501e-12 2.06086e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.606281005940542e-01 -1.606281005689399e-01 2.51144e-11 1.45348e-10 2 1.423030357249018e-01 1.423030357336677e-01 8.76593e-12 1.40737e-10 3 6.031306806650164e-01 6.031306806759448e-01 1.09284e-11 4.14939e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -3.092383064032898e+00 -3.092383064036425e+00 3.52740e-12 4.66382e-11 2 -7.730574628986256e-01 -7.730574629298108e-01 3.11852e-11 1.52326e-09 * 3 -2.708932279633945e+00 -2.708932279643517e+00 9.57234e-12 1.48830e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.809828459502185e-01 1.809828459598931e-01 9.67462e-12 4.06543e-11 2 1.037798277439410e-01 1.037798277394538e-01 4.48726e-12 2.11228e-11 3 -1.297621275589735e-01 -1.297621275575505e-01 1.42297e-12 2.01034e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.563573520246842e+00 1.563573520243603e+00 3.23963e-12 3.91562e-10 2 -5.336426950537287e-01 -5.336426950525313e-01 1.19749e-12 4.08620e-11 3 5.098115291976599e-01 5.098115291643553e-01 3.33046e-11 2.05196e-05 * ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.998350391452282e+00 1.998350391463346e+00 1.10638e-11 4.40672e-11 2 2.131523006606862e+00 2.131523006623252e+00 1.63900e-11 1.71215e-09 * 3 1.423064943503396e+00 1.423064943489857e+00 1.35389e-11 1.58902e-09 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -6.600952791123146e-01 -6.600952791142658e-01 1.95122e-12 5.80852e-11 2 -7.356769493006307e-02 -7.356769492400243e-02 6.06064e-12 8.99706e-11 3 -3.413524976461493e-01 -3.413524976371211e-01 9.02822e-12 1.08714e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 1.402974051128745e+00 1.402974051130222e+00 1.47726e-12 2.19250e-10 2 2.647652536951301e+00 2.647652536962472e+00 1.11711e-11 8.97047e-11 3 3.668778542373301e-02 3.668778543378924e-02 1.00562e-11 2.13978e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.394159746916252e-02 8.394159747663696e-02 7.47444e-12 6.17506e-11 2 -9.952728082139956e-01 -9.952728082187471e-01 4.75153e-12 8.38418e-11 3 6.794772366539628e-01 6.794772366750759e-01 2.11131e-11 1.14221e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -7.908279742946439e-02 -7.908279743781658e-02 8.35219e-12 6.99894e-11 2 6.613701155909317e-01 6.613701155921216e-01 1.18983e-12 8.07469e-11 3 -3.413278395023951e-01 -3.413278395000795e-01 2.31559e-12 4.20308e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.631333274702014e-01 -9.631333274815429e-01 1.13415e-11 7.05099e-11 2 -6.588977023562752e-01 -6.588977023358142e-01 2.04610e-11 4.18335e-11 3 1.528423666896790e-01 1.528423666695396e-01 2.01394e-11 1.58398e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.689243828544939e-01 9.689243828373584e-01 1.71355e-11 1.41119e-10 2 1.150224074628621e+00 1.150224074644273e+00 1.56521e-11 5.17955e-05 * 3 1.769713337350142e+00 1.769713337337052e+00 1.30895e-11 2.27859e-08 * ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.600939387645690e-01 -5.600939387387075e-01 2.58615e-11 1.90884e-09 * 2 3.903354505846668e-01 3.903354505928892e-01 8.22231e-12 1.26094e-10 3 -5.135452079769018e-01 -5.135452079699896e-01 6.91225e-12 3.73499e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.737608921142473e-01 1.737608921183843e-01 4.13700e-12 1.23076e-10 2 1.014826789988039e+00 1.014826789983961e+00 4.07807e-12 2.27020e-10 3 -1.195616312212298e+00 -1.195616312104931e+00 1.07367e-10 2.31413e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.389350260795267e+00 -1.389350260781308e+00 1.39593e-11 9.95288e-11 2 8.565014565615560e-01 8.565014565410773e-01 2.04786e-11 4.58400e-10 3 7.231913251990508e-01 7.231913251778762e-01 2.11746e-11 1.52685e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.282757280059748e+00 -1.282757280045208e+00 1.45401e-11 1.69424e-10 2 5.029473848837239e-01 5.029473848649996e-01 1.87244e-11 2.11842e-10 3 1.045413880725946e+00 1.045413880727602e+00 1.65623e-12 3.62990e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.408680640201680e+00 1.408680640216596e+00 1.49163e-11 8.28027e-12 2 -2.723155679710357e+00 -2.723155679704147e+00 6.21014e-12 1.36461e-10 3 1.202106825861631e+00 1.202106825877640e+00 1.60090e-11 8.28020e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.535428590631331e-01 -9.535428590591285e-01 4.00457e-12 2.87345e-11 2 1.622630555510407e-02 1.622630555546390e-02 3.59827e-13 3.00303e-11 3 -1.518263517158711e+00 -1.518263517155341e+00 3.37019e-12 4.74651e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.337268841472429e+00 -1.337268841467402e+00 5.02709e-12 1.04166e-10 2 -8.422095830610083e-01 -8.422095830648916e-01 3.88323e-12 6.31485e-11 3 1.494865168672062e+00 1.494865168674422e+00 2.36033e-12 5.53940e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 2.382107492746464e-01 2.382107492838733e-01 9.22695e-12 1.17552e-10 2 -6.609176514168295e-02 -6.609176515887161e-02 1.71887e-11 1.31380e-10 3 1.639013610787945e-01 1.639013610920681e-01 1.32736e-11 1.22131e-09 * ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.960409450483515e-02 3.960409454562997e-02 4.07948e-11 2.16630e-10 2 1.672136601279458e-01 1.672136601350283e-01 7.08250e-12 4.37815e-11 3 -1.356811513641360e-01 -1.356811513783437e-01 1.42078e-11 2.74167e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.067957665301700e-01 5.067957665336965e-01 3.52651e-12 2.09597e-10 2 7.819450323254067e-02 7.819450317929923e-02 5.32414e-11 5.32620e-10 3 -1.343143963160371e-01 -1.343143963286116e-01 1.25746e-11 7.24393e-12 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 1.03007e-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 = O | a0 = 3.18126869202 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 4.100383618193761e-01 4.100383617961550e-01 2.32211e-11 2.11329e-10 2 1.078935390202364e+00 1.078935390185422e+00 1.69420e-11 4.31566e-11 3 1.645018520874242e+00 1.645018520772603e+00 1.01639e-10 3.03180e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.165496272148262e+00 1.165496272150382e+00 2.11986e-12 2.91518e-11 2 -2.396358361214935e+00 -2.396358361229239e+00 1.43041e-11 6.20215e-11 3 8.832450203123057e-01 8.832450203085285e-01 3.77720e-12 1.16503e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 -1.339754109852099e+00 -1.339754109850532e+00 1.56675e-12 6.36146e-10 2 2.695637699808318e+00 2.695637699866198e+00 5.78799e-11 6.76958e-10 3 -1.518415402577196e+00 -1.518415402573665e+00 3.53095e-12 3.29868e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 1.571386018826604e+00 1.571386018824581e+00 2.02283e-12 3.98319e-10 2 -2.315384636996757e+00 -2.315384637134728e+00 1.37971e-10 5.77555e-10 3 -1.330979536510069e+00 -1.330979536492378e+00 1.76903e-11 7.63296e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.122964523284370e+00 -1.122964523306373e+00 2.20026e-11 2.71634e-11 2 1.458572646175957e+00 1.458572646157270e+00 1.86873e-11 4.26256e-10 3 2.979041872052371e-01 2.979041872006443e-01 4.59283e-12 1.27511e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 -5.500483734899788e-01 -5.500483734874444e-01 2.53442e-12 5.90495e-10 2 9.828972800459616e-01 9.828972800426041e-01 3.35743e-12 4.21967e-11 3 7.571669117880134e-01 7.571669117998215e-01 1.18081e-11 1.00159e-10 ----------------------------------------------------------------------------------------------------- 7 O 1 -1.527779675914353e+00 -1.527779675914075e+00 2.78444e-13 1.85437e-10 2 3.384369282802210e-01 3.384369281908410e-01 8.93800e-11 2.39892e-11 3 1.373232251700632e+00 1.373232251669348e+00 3.12843e-11 2.07321e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.006734748152124e+00 -1.006734748183387e+00 3.12630e-11 4.50083e-10 2 8.546032431516574e-01 8.546032431449495e-01 6.70786e-12 3.63113e-10 3 -3.391623150013414e-01 -3.391623150206215e-01 1.92801e-11 3.70655e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 4.026185982947962e-01 4.026185983053098e-01 1.05136e-11 1.31822e-10 2 -4.092170929053743e-01 -4.092170928947015e-01 1.06727e-11 1.49394e-09 * 3 5.799247805494480e-01 5.799247805277217e-01 2.17263e-11 1.05150e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 5.139519326820725e-01 5.139519326831385e-01 1.06604e-12 6.56767e-11 2 -5.418961240440011e-01 -5.418961240554467e-01 1.14456e-11 8.13121e-11 3 7.225418357492113e-01 7.225418357263715e-01 2.28397e-11 5.26550e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.025070143786365e+00 -1.025070143873958e+00 8.75924e-11 2.51508e-10 2 -6.981003651410616e-01 -6.981003651608911e-01 1.98296e-11 2.37043e-10 3 1.906865630648787e+00 1.906865630652207e+00 3.42015e-12 1.28817e-09 * ----------------------------------------------------------------------------------------------------- 12 O 1 6.872029058593679e-01 6.872029058509428e-01 8.42515e-12 1.41638e-10 2 -6.839220190924391e-01 -6.839220190852060e-01 7.23310e-12 4.79764e-10 3 8.206873378502246e-01 8.206873378426480e-01 7.57661e-12 8.87850e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 1.245443788266787e+00 1.245443788238178e+00 2.86091e-11 7.85148e-11 2 4.500394828940266e-01 4.500394828672187e-01 2.68079e-11 1.93321e-09 * 3 6.747256309748034e-01 6.747256309813675e-01 6.56408e-12 3.00234e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.511985284661174e-01 -3.511985285127497e-01 4.66324e-11 1.18547e-10 2 -1.877102114099014e+00 -1.877102114152313e+00 5.32989e-11 1.34960e-10 3 1.153774441677766e+00 1.153774441668485e+00 9.28102e-12 1.00497e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 -9.255795641260772e-01 -9.255795641480264e-01 2.19492e-11 1.54422e-09 * 2 4.143270804883544e-01 4.143270804597160e-01 2.86384e-11 3.25977e-11 3 -2.060297014977701e+00 -2.060297014960570e+00 1.71303e-11 1.73879e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 4.550931395126007e-02 4.550931391232311e-02 3.89370e-11 4.40262e-10 2 -1.346389357090266e+00 -1.346389357116057e+00 2.57916e-11 3.14019e-10 3 7.311424705302236e-01 7.311424705227129e-01 7.51077e-12 2.38503e-06 * ----------------------------------------------------------------------------------------------------- 17 O 1 2.884831395482426e+00 2.884831395428754e+00 5.36722e-11 1.71110e-10 2 8.023544464622134e-01 8.023544464588542e-01 3.35920e-12 4.15101e-11 3 2.629643035614650e+00 2.629643035610329e+00 4.32054e-12 7.32695e-09 * ----------------------------------------------------------------------------------------------------- 18 O 1 -1.786515640794545e-01 -1.786515641108613e-01 3.14068e-11 7.66612e-11 2 -1.106106648603838e+00 -1.106106648550357e+00 5.34810e-11 4.86153e-10 3 -7.515131675801742e-01 -7.515131676158489e-01 3.56747e-11 5.27451e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.049049060273767e+00 -3.049049060178205e+00 9.55622e-11 4.55285e-11 2 1.690387995140672e-01 1.690387995207107e-01 6.64355e-12 1.32110e-10 3 -2.634499680939945e+00 -2.634499680920781e+00 1.91642e-11 5.03930e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 1.427901659649125e+00 1.427901659641364e+00 7.76157e-12 1.11074e-10 2 5.443928073187839e-01 5.443928074055459e-01 8.67619e-11 2.20603e-10 3 -3.818049787482790e-01 -3.818049787470747e-01 1.20426e-12 2.88392e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.920123446334934e+00 1.920123446342868e+00 7.93410e-12 2.65687e-11 2 2.377982212704728e-01 2.377982212278744e-01 4.25984e-11 9.75479e-11 3 -6.929390022319925e-01 -6.929390022301537e-01 1.83875e-12 1.28858e-10 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.810632641632459e-01 -5.810632641621279e-01 1.11799e-12 1.46515e-11 2 3.940906773702765e-01 3.940906773642808e-01 5.99576e-12 4.04323e-10 3 6.098413681146927e-01 6.098413681153658e-01 6.73128e-13 1.64351e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.265214595961102e-01 -8.265214595765272e-01 1.95830e-11 6.38799e-11 2 4.531618080319260e-01 4.531618080360414e-01 4.11537e-12 3.95800e-11 3 -5.978433519707482e-01 -5.978433519743112e-01 3.56293e-12 6.05542e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 1.487421413288584e+00 1.487421413314522e+00 2.59381e-11 2.48914e-09 * 2 1.159786589844325e+00 1.159786589841833e+00 2.49245e-12 1.67177e-10 3 -3.973471745411695e-01 -3.973471745679870e-01 2.68175e-11 2.40995e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 2.090064197202986e+00 2.090064197190297e+00 1.26894e-11 7.28142e-11 2 2.006266795215643e+00 2.006266795207407e+00 8.23608e-12 2.60547e-10 3 -1.667670830368637e+00 -1.667670830392483e+00 2.38460e-11 2.99933e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -9.696461986802296e-01 -9.696461986759014e-01 4.32820e-12 2.42798e-11 2 -6.281446847541169e-01 -6.281446847544525e-01 3.35620e-13 4.60216e-11 3 7.294777874743068e-01 7.294777874878621e-01 1.35553e-11 3.31737e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -6.194048007034008e-01 -6.194048007005936e-01 2.80720e-12 4.38906e-11 2 5.511271566330644e-02 5.511271566572087e-02 2.41442e-12 4.76705e-11 3 5.100163311119595e-01 5.100163311449779e-01 3.30184e-11 1.91114e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.581026515176865e-01 6.581026515113503e-01 6.33626e-12 4.05893e-11 2 -2.882177844000823e-01 -2.882177843944299e-01 5.65237e-12 1.19671e-11 3 -6.898820960387653e-01 -6.898820960442066e-01 5.44131e-12 6.00465e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 4.886493381121650e-02 4.886493393540536e-02 1.24189e-10 1.53306e-10 2 1.435744158445394e+00 1.435744158384699e+00 6.06954e-11 8.79696e-11 3 -1.448328947003984e+00 -1.448328946984795e+00 1.91889e-11 2.45063e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -8.254857606689597e-01 -8.254857606542898e-01 1.46699e-11 8.82477e-07 * 2 -6.634271927454835e-01 -6.634271927439630e-01 1.52045e-12 5.41223e-11 3 4.644643720412324e-01 4.644643720715193e-01 3.02869e-11 5.83664e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -9.889226451228850e-01 -9.889226450944941e-01 2.83908e-11 1.05897e-10 2 -1.433312845736526e+00 -1.433312845739228e+00 2.70273e-12 4.28959e-11 3 -8.798814719844900e-01 -8.798814719760998e-01 8.39018e-12 3.43248e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -6.710824687759475e-01 -6.710824687732608e-01 2.68663e-12 5.17484e-10 2 -1.143617543359373e+00 -1.143617543396717e+00 3.73435e-11 8.09650e-11 3 -1.099106943743243e+00 -1.099106943707227e+00 3.60167e-11 1.74883e-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 dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 2.54147e-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 = 4.31754684448 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.801656958584442e-01 2.801656959525401e-01 9.40959e-11 1.65649e-10 2 -8.276593251440600e-01 -8.276593251739195e-01 2.98594e-11 1.52478e-10 3 3.448885889682770e+00 3.448885889668976e+00 1.37934e-11 1.92196e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.154091212748057e+00 2.154091212729745e+00 1.83125e-11 1.21408e-10 2 -9.318272024108459e-02 -9.318272023129365e-02 9.79095e-12 1.82828e-10 3 2.350054863057867e+00 2.350054863048171e+00 9.69624e-12 8.73834e-11 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -6.720818394285219e-02 -6.720818394809035e-02 5.23816e-12 8.82288e-10 2 -4.857495125907410e+00 -4.857495125940106e+00 3.26965e-11 3.05702e-10 3 -3.343290734130968e+00 -3.343290734116718e+00 1.42499e-11 3.47127e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -1.379257010308620e+00 -1.379257010272523e+00 3.60969e-11 2.96070e-10 2 4.398700808369565e+00 4.398700808396813e+00 2.72484e-11 7.60974e-11 3 -1.969648718066725e+00 -1.969648718069567e+00 2.84262e-12 4.56737e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 2.136694835154518e-01 2.136694835378319e-01 2.23802e-11 4.59170e-11 2 -5.630349303082867e-01 -5.630349302882217e-01 2.00649e-11 3.41423e-10 3 1.177462161304569e+00 1.177462161321785e+00 1.72158e-11 2.29481e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.226935890189482e+00 -2.226935890195292e+00 5.81002e-12 8.70148e-11 2 6.929071010969082e+00 6.929071010978936e+00 9.85434e-12 5.39506e-11 3 4.232442335130115e+00 4.232442335113070e+00 1.70441e-11 1.81700e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -9.644417970413912e+00 -9.644417970446860e+00 3.29479e-11 9.92681e-11 2 3.834281806860055e+00 3.834281806846400e+00 1.36553e-11 3.06539e-10 3 2.736002172488773e+00 2.736002172488905e+00 1.32783e-13 1.63884e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 5.460220875419037e+00 5.460220875479759e+00 6.07212e-11 2.11458e-10 2 3.494635036821523e+00 3.494635036786010e+00 3.55129e-11 3.36061e-10 3 -1.706076708760504e+00 -1.706076708762962e+00 2.45848e-12 2.89649e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.564879102124668e+00 1.564879102109702e+00 1.49656e-11 7.97487e-11 2 -1.034510910980475e+00 -1.034510910995865e+00 1.53901e-11 2.25680e-10 3 -2.399999208033142e+00 -2.399999208028192e+00 4.94982e-12 8.37783e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.905531528452146e+00 -2.905531528471705e+00 1.95590e-11 2.86668e-10 2 -1.904495873892364e+00 -1.904495873906178e+00 1.38145e-11 1.88224e-10 3 2.594462141539946e+00 2.594462141550649e+00 1.07025e-11 1.76082e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 3.501419533770760e+00 3.501419533978340e+00 2.07581e-10 1.47755e-10 2 -6.210002048016395e+00 -6.210002048047495e+00 3.11005e-11 8.96415e-10 3 4.482560216525095e+00 4.482560216623853e+00 9.87574e-11 2.84627e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.202213818239299e-01 -8.202213817650484e-01 5.88815e-11 1.95911e-10 2 4.634324135752573e+00 4.634324135739730e+00 1.28431e-11 2.10584e-10 3 7.347986965575410e+00 7.347986965598900e+00 2.34897e-11 1.22584e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.410708588985003e+00 -2.410708588962481e+00 2.25220e-11 1.35231e-10 2 -1.941652134349607e+00 -1.941652134306136e+00 4.34712e-11 2.71527e-10 3 -4.050370712072497e+00 -4.050370712091429e+00 1.89315e-11 1.05628e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.049947060626961e+00 -1.049947060620696e+00 6.26499e-12 1.49082e-10 2 -1.374178922319362e+00 -1.374178922286387e+00 3.29754e-11 1.66762e-11 3 1.013615929605110e+00 1.013615929598228e+00 6.88183e-12 6.16898e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.075479564014455e+00 4.075479564010648e+00 3.80762e-12 1.65086e-10 2 -2.464601844578961e+00 -2.464601844598564e+00 1.96030e-11 3.11700e-10 3 1.173728171320285e+00 1.173728171331854e+00 1.15690e-11 1.86958e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.668448515111442e+00 1.668448515125771e+00 1.43296e-11 4.31113e-10 2 1.980900976280804e+00 1.980900976242918e+00 3.78853e-11 1.24777e-09 * 3 1.821961723097665e+00 1.821961723089376e+00 8.28893e-12 2.98612e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.641631016711309e+00 1.641631016705161e+00 6.14730e-12 2.28322e-10 2 1.517754511153691e+00 1.517754511175359e+00 2.16684e-11 2.68511e-10 3 -3.648768322570527e-01 -3.648768322935483e-01 3.64956e-11 3.25041e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.141970794727700e+00 6.141970794745689e+00 1.79892e-11 4.52363e-10 2 -3.099598058025161e+00 -3.099598057930677e+00 9.44840e-11 3.21306e-10 3 -6.965129356271260e-01 -6.965129356608938e-01 3.37678e-11 2.54187e-11 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.757356684413433e+00 -2.757356684361861e+00 5.15721e-11 1.89965e-10 2 2.477545694798852e+00 2.477545694757295e+00 4.15565e-11 1.76739e-10 3 -1.433726379096009e+00 -1.433726379102991e+00 6.98153e-12 1.69708e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.744130992671716e-01 4.744130993290334e-01 6.18618e-11 2.38399e-10 2 -9.347243497733475e-01 -9.347243497501502e-01 2.31973e-11 6.66994e-11 3 1.250968986700704e+00 1.250968986701084e+00 3.79474e-13 1.72662e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.573081398991542e+00 -1.573081399039105e+00 4.75631e-11 3.75779e-10 2 -4.883754776661366e+00 -4.883754776671863e+00 1.04974e-11 2.08453e-10 3 -1.670600756235955e+00 -1.670600756233361e+00 2.59326e-12 1.11127e-09 * ----------------------------------------------------------------------------------------------------- 22 Ta 1 4.157317168981888e+00 4.157317168956495e+00 2.53930e-11 1.06270e-09 * 2 3.484118849190538e-01 3.484118848764259e-01 4.26279e-11 1.37126e-10 3 1.302189204038934e+00 1.302189204083752e+00 4.48184e-11 4.18102e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.019537794122398e-01 -5.019537793554455e-01 5.67943e-11 5.61398e-11 2 -9.787325231661193e-01 -9.787325231876896e-01 2.15703e-11 3.82977e-10 3 -2.281384235290974e+00 -2.281384235191924e+00 9.90501e-11 3.09605e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -7.238307760263286e-01 -7.238307761278339e-01 1.01505e-10 5.44918e-10 2 3.220618710306911e+00 3.220618710273916e+00 3.29954e-11 2.97574e-10 3 -3.955409563141141e-01 -3.955409563109577e-01 3.15636e-12 2.36429e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -6.860892885500992e+00 -6.860892885507491e+00 6.49880e-12 1.50828e-10 2 8.739220102397848e-01 8.739220102416844e-01 1.89959e-12 1.89762e-10 3 -6.628100918566470e-01 -6.628100918793932e-01 2.27462e-11 2.03536e-09 * ----------------------------------------------------------------------------------------------------- 26 Ta 1 7.049942795868513e-01 7.049942796776969e-01 9.08456e-11 4.78488e-10 2 -5.926070059699432e-01 -5.926070059370019e-01 3.29413e-11 2.40511e-10 3 -9.054580768057694e+00 -9.054580768281886e+00 2.24192e-10 6.89209e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.838121749139131e+00 -1.838121749207569e+00 6.84379e-11 1.46807e-10 2 -2.385153607067718e+00 -2.385153607012882e+00 5.48361e-11 2.50756e-10 3 -3.301345204936636e+00 -3.301345204936834e+00 1.97620e-13 7.59995e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.622076657026302e+00 1.622076657033852e+00 7.55063e-12 7.26112e-10 2 -5.274467954121896e-01 -5.274467954141733e-01 1.98364e-12 7.36559e-10 3 -1.363086061575644e+00 -1.363086061568257e+00 7.38698e-12 1.20289e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 4.468240735890478e+00 4.468240735876043e+00 1.44347e-11 3.81662e-10 2 3.296258802002634e+00 3.296258801984989e+00 1.76446e-11 5.18199e-10 3 2.528822896634411e+00 2.528822896512559e+00 1.21852e-10 3.04839e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.956762083930192e+00 -2.956762083926063e+00 4.12825e-12 6.68019e-10 2 -9.212724778902346e-01 -9.212724779164106e-01 2.61761e-11 1.17848e-10 3 -3.930026055233852e+00 -3.930026055216398e+00 1.74532e-11 2.25744e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -9.618412779302736e-01 -9.618412779501708e-01 1.98972e-11 7.35298e-11 2 -4.549013436820368e-01 -4.549013436905668e-01 8.53001e-12 3.34815e-11 3 1.315447660602873e+00 1.315447660679343e+00 7.64699e-11 6.84488e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 5.490505153330266e-01 5.490505153509271e-01 1.79005e-11 3.45174e-10 2 -9.574206150884104e-01 -9.574206150767991e-01 1.16113e-11 1.74838e-10 3 -1.527149597589890e-01 -1.527149596844269e-01 7.45621e-11 3.96643e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 4.88244e-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 = 3.62516944663 | (Configuration in file "config-AgOTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.034239448194235e+00 1.034239448193913e+00 3.22409e-13 1.42977e-11 2 1.241379987939047e+00 1.241379987893656e+00 4.53910e-11 3.61617e-11 3 3.761347072708853e+00 3.761347072717154e+00 8.30136e-12 1.57457e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 4.290099151593470e+00 4.290099151660962e+00 6.74918e-11 8.22673e-10 2 -1.252006024234049e+00 -1.252006024232531e+00 1.51834e-12 8.54312e-10 3 -8.078916916500596e+00 -8.078916916504543e+00 3.94706e-12 1.08015e-09 ----------------------------------------------------------------------------------------------------- 3 O 1 -4.169822701113310e+00 -4.169822701095621e+00 1.76881e-11 5.03624e-11 2 1.429310708847998e+00 1.429310708848066e+00 6.77236e-14 3.04019e-11 3 -4.016267428462048e+00 -4.016267428469351e+00 7.30260e-12 2.04867e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 -3.532206419075063e+00 -3.532206419070886e+00 4.17710e-12 1.68924e-10 2 -1.677060927655584e+00 -1.677060927653288e+00 2.29572e-12 2.56251e-10 3 8.981769595920075e-01 8.981769596018112e-01 9.80371e-12 2.67201e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 3.689463715036068e+00 3.689463715038943e+00 2.87459e-12 1.07717e-09 2 -2.502555600845779e-02 -2.502555599887989e-02 9.57791e-12 2.87368e-10 3 5.416885262130858e+00 5.416885262136233e+00 5.37526e-12 7.82867e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -9.645685653315759e-01 -9.645685653352434e-01 3.66751e-12 1.50076e-10 2 -6.658628655309581e-01 -6.658628655870892e-01 5.61311e-11 2.06956e-10 3 3.000398440579256e-01 3.000398440470437e-01 1.08819e-11 3.09301e-10 ----------------------------------------------------------------------------------------------------- 7 O 1 -1.785771555823418e+00 -1.785771555802985e+00 2.04332e-11 1.95173e-10 2 9.439219951435467e-01 9.439219951301393e-01 1.34074e-11 4.74960e-11 3 -1.585895981176035e+00 -1.585895981178722e+00 2.68696e-12 2.08590e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -4.193907880658142e+00 -4.193907880675444e+00 1.73017e-11 5.56109e-09 * 2 -4.285904140410048e+00 -4.285904140418795e+00 8.74678e-12 1.20037e-10 3 9.638627683106693e-03 9.638627692409479e-03 9.30279e-12 2.28487e-09 * ----------------------------------------------------------------------------------------------------- 9 Ta 1 -4.866113228930219e+00 -4.866113228735751e+00 1.94468e-10 1.44514e-09 2 1.001401339690285e+01 1.001401339665719e+01 2.45661e-10 7.75607e-10 3 3.253146877409696e+00 3.253146877393534e+00 1.61617e-11 8.98379e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.768973816846047e+00 -1.768973816832984e+00 1.30631e-11 1.10303e-10 2 -6.881846656515320e+00 -6.881846656536115e+00 2.07949e-11 1.31413e-10 3 -1.874971369056238e+00 -1.874971369046833e+00 9.40426e-12 1.83888e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.117889391444148e+01 1.117889391439493e+01 4.65512e-11 2.81567e-10 2 -9.008656964245045e+00 -9.008656964214850e+00 3.01945e-11 1.50685e-10 3 1.021944146820024e+01 1.021944146819068e+01 9.56391e-12 2.53770e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -7.392444711185896e+00 -7.392444711175450e+00 1.04459e-11 4.58395e-10 2 -4.542525765033202e+00 -4.542525765063232e+00 3.00293e-11 1.13908e-10 3 -8.781573802565511e+00 -8.781573802582697e+00 1.71863e-11 2.19104e-09 * ----------------------------------------------------------------------------------------------------- 13 O 1 4.444002344774015e-01 4.444002344761918e-01 1.20975e-12 1.31160e-10 2 3.671859283879753e+00 3.671859283886580e+00 6.82743e-12 6.31585e-10 3 -3.148294958156581e+00 -3.148294958159773e+00 3.19256e-12 4.64169e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -4.967611623267275e+00 -4.967611623283844e+00 1.65690e-11 6.75806e-11 2 -5.318921891497607e+00 -5.318921891493042e+00 4.56524e-12 1.00000e-11 3 1.512416198254223e+00 1.512416198245822e+00 8.40128e-12 9.71188e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 8.794068102814709e+00 8.794068102805600e+00 9.10916e-12 3.19158e-11 2 -1.923415336658839e+00 -1.923415336673868e+00 1.50282e-11 6.15283e-11 3 8.411496448705140e-01 8.411496448714015e-01 8.87512e-13 1.56715e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -5.466540233276937e+00 -5.466540233298694e+00 2.17577e-11 3.09940e-10 2 3.945903883201861e+00 3.945903883213489e+00 1.16276e-11 9.05516e-10 3 -3.568812530526837e+00 -3.568812530536574e+00 9.73710e-12 2.63116e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -8.781993585242454e+00 -8.781993585271168e+00 2.87148e-11 2.38993e-10 2 -4.055984953391478e+00 -4.055984953387030e+00 4.44800e-12 1.16071e-10 3 -1.320743071363143e+01 -1.320743071362833e+01 3.09619e-12 1.43741e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.257816204654524e+01 1.257816204659133e+01 4.60858e-11 6.10505e-10 2 -8.087216564101791e-01 -8.087216564310969e-01 2.09178e-11 3.88121e-10 3 1.934939767218018e+00 1.934939767173542e+00 4.44760e-11 3.02144e-08 * ----------------------------------------------------------------------------------------------------- 19 Ag 1 6.649109805687285e+00 6.649109805689625e+00 2.33946e-12 2.85518e-10 2 -1.591978502443909e+00 -1.591978502513090e+00 6.91809e-11 4.14480e-09 * 3 6.236149375634549e+00 6.236149375491679e+00 1.42870e-10 1.90534e-09 * ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.073714489748342e+01 -1.073714489747324e+01 1.01821e-11 6.63007e-11 2 7.563959645497858e+00 7.563959645479179e+00 1.86793e-11 2.44862e-10 3 7.326757300559920e+00 7.326757300531911e+00 2.80087e-11 1.13165e-09 ----------------------------------------------------------------------------------------------------- 21 O 1 6.303147501489513e+00 6.303147501485228e+00 4.28546e-12 1.73669e-10 2 3.372792148171758e+00 3.372792148177166e+00 5.40767e-12 6.83649e-11 3 -5.059501413565047e+00 -5.059501413566221e+00 1.17417e-12 2.48206e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 1.085733737109556e+00 1.085733737083889e+00 2.56672e-11 1.26494e-10 2 -4.903346536675628e+00 -4.903346536701714e+00 2.60858e-11 2.65245e-10 3 2.824605901741598e+00 2.824605901734054e+00 7.54374e-12 1.32105e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 2.003271787169661e-01 2.003271787147592e-01 2.20696e-12 1.58590e-10 2 1.367571297953676e+00 1.367571297956091e+00 2.41451e-12 3.59843e-11 3 -1.600968956051097e+00 -1.600968956074688e+00 2.35907e-11 1.47184e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 -4.656768510451399e+00 -4.656768510418085e+00 3.33138e-11 2.39255e-09 * 2 -2.495712253025433e+00 -2.495712253060492e+00 3.50591e-11 3.69871e-10 3 -4.414299578150835e+00 -4.414299578154936e+00 4.10072e-12 4.77497e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -5.495876882550490e+00 -5.495876882583994e+00 3.35048e-11 7.23528e-11 2 2.554446025090529e+00 2.554446025145826e+00 5.52971e-11 1.16664e-10 3 -2.351618583841534e-01 -2.351618583417628e-01 4.23907e-11 2.60097e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 5.721095322268937e+00 5.721095322395238e+00 1.26301e-10 5.77219e-10 2 5.275616978451425e+00 5.275616978472810e+00 2.13847e-11 2.95197e-09 * 3 2.442563173736921e+00 2.442563173628536e+00 1.08384e-10 9.81210e-10 ----------------------------------------------------------------------------------------------------- 27 O 1 -2.995060408309403e-01 -2.995060408475877e-01 1.66474e-11 3.77154e-10 2 -5.080084757657283e-03 -5.080084783212094e-03 2.55548e-11 4.06947e-10 3 -2.500170011207496e+00 -2.500170011217400e+00 9.90452e-12 1.20423e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.768390427208999e+00 -1.768390427244661e+00 3.56617e-11 4.46891e-10 2 -7.620047712305507e-01 -7.620047712345143e-01 3.96361e-12 2.19315e-09 * 3 2.340345779829228e+00 2.340345779872677e+00 4.34488e-11 4.79522e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 4.384545376112551e+00 4.384545376133345e+00 2.07940e-11 1.52688e-10 2 4.629595173191743e+00 4.629595173187910e+00 3.83249e-12 7.62847e-10 3 5.709513958408295e+00 5.709513958386002e+00 2.22933e-11 8.11547e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 6.479321367353875e-01 6.479321367477259e-01 1.23384e-11 1.69496e-11 2 2.942707390349348e+00 2.942707390347864e+00 1.48370e-12 9.56661e-11 3 3.647743961382785e+00 3.647743961372778e+00 1.00067e-11 6.50968e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.739520787960795e+00 3.739520787932774e+00 2.80211e-11 4.74578e-10 2 1.568777444690543e+00 1.568777444679668e+00 1.08749e-11 8.03960e-10 3 -5.111566903024914e-01 -5.111566903001581e-01 2.33336e-12 4.24097e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.069026200919855e-01 1.069026200580732e-01 3.39123e-11 2.55580e-10 2 -3.178004735879920e-01 -3.178004735993493e-01 1.13573e-11 1.30543e-10 3 -9.143896568234872e-02 -9.143896568473167e-02 2.38295e-12 1.79763e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 5.03039e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.03039e-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 5.03039e-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.