!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 Supported species : Cr Fe Ni 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 = Cr | a0 = 3.6498308181762695 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 5.852458592911035e-01 5.852458592948978e-01 3.79430e-12 3.07189e-11 2 3.006682232454372e-01 3.006682232451175e-01 3.19633e-13 1.22636e-10 3 3.912772197487104e-01 3.912772197432075e-01 5.50293e-12 9.23378e-12 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.070123218293221e-01 -9.070123218370461e-01 7.72393e-12 1.22385e-10 2 2.004732323832187e-01 2.004732324478286e-01 6.46098e-11 7.79816e-11 3 8.719970394836004e-01 8.719970394750546e-01 8.54583e-12 4.27925e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783668066770822e-01 -1.783668066538356e-01 2.32466e-11 1.00949e-11 2 1.058141005101686e+00 1.058141005116965e+00 1.52789e-11 1.15152e-10 3 3.766181333358196e-01 3.766181333330472e-01 2.77239e-12 2.22532e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035131982012175e+00 1.035131982012789e+00 6.13953e-13 2.59409e-10 2 -2.815769545961097e-01 -2.815769546135956e-01 1.74860e-11 1.25672e-09 3 -5.397207276083881e-02 -5.397207275898750e-02 1.85131e-12 7.71080e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203531801411149e-01 5.203531801180858e-01 2.30290e-11 1.22896e-10 2 1.215913472062063e-01 1.215913471999730e-01 6.23339e-12 6.19080e-11 3 -2.294013319655208e-01 -2.294013320133932e-01 4.78724e-11 4.79932e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013074497014e-01 -7.207013074624783e-01 1.27769e-11 4.72671e-11 2 6.977718361321102e-01 6.977718361469337e-01 1.48235e-11 8.57078e-11 3 5.569512670099700e-01 5.569512670138441e-01 3.87412e-12 2.07721e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272666377126e+00 2.406272666352693e+00 2.44333e-11 3.70011e-11 2 -4.023963934137186e+00 -4.023963934081056e+00 5.61293e-11 3.66491e-10 3 -4.675014965452047e+00 -4.675014965479320e+00 2.72724e-11 4.19912e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112157445160717e+00 -2.112157445230243e+00 6.95257e-11 5.75718e-10 2 -4.211004609549985e-01 -4.211004609428656e-01 1.21330e-11 2.67440e-10 3 -1.476231963281667e+00 -1.476231963428011e+00 1.46344e-10 1.15686e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294334018515012e+00 -1.294334018508277e+00 6.73572e-12 1.37656e-10 2 -2.213945403369770e+00 -2.213945403347395e+00 2.23750e-11 1.16143e-10 3 -2.064971602679728e-01 -2.064971602953767e-01 2.74040e-11 1.77347e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247134383292e-01 2.919247134246845e-01 1.36447e-11 1.15751e-10 2 2.018935530636899e+00 2.018935530601396e+00 3.55032e-11 3.41613e-10 3 -1.171509193158363e+00 -1.171509193159197e+00 8.33777e-13 1.44817e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728922236052e+00 -1.057728922274501e+00 3.84490e-11 2.06259e-10 2 6.820657611099598e-02 6.820657609695688e-02 1.40391e-11 7.61554e-11 3 8.518812128015200e-01 8.518812127347333e-01 6.67867e-11 7.46565e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990021347852271e-01 4.990021347824521e-01 2.77506e-12 2.63402e-10 2 3.068524361583050e-01 3.068524361462963e-01 1.20088e-11 1.20968e-10 3 4.962050044005368e-01 4.962050043812015e-01 1.93353e-11 7.87386e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433640938163e+00 -1.721433640929274e+00 8.88867e-12 7.11728e-11 2 -2.238938948889847e+00 -2.238938948867391e+00 2.24563e-11 7.20910e-10 3 -3.389649724097594e+00 -3.389649724079018e+00 1.85763e-11 5.06820e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855352582828e-01 5.496855352615311e-01 3.24829e-12 6.47019e-11 2 1.038241206686085e+00 1.038241206684254e+00 1.83098e-12 1.41537e-09 3 -4.066077423321771e-01 -4.066077423431841e-01 1.10070e-11 3.00527e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090622163590e+00 2.954090622235105e+00 7.15152e-11 8.61936e-10 2 -2.922355828146670e+00 -2.922355827974472e+00 1.72198e-10 1.11019e-09 3 3.902174141885042e-01 3.902174139987638e-01 1.89740e-10 1.27082e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692479491879181e-01 6.692479491666398e-01 2.12783e-11 2.28143e-10 2 1.757211032689208e+00 1.757211032696812e+00 7.60414e-12 3.45260e-10 3 1.748653218796580e+00 1.748653218799332e+00 2.75246e-12 5.14828e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.533003485845600e-01 4.533003485955237e-01 1.09637e-11 1.38514e-10 2 6.729017957017548e-01 6.729017957117290e-01 9.97424e-12 3.26922e-10 3 2.501752235942362e-01 2.501752236080154e-01 1.37793e-11 1.95320e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.984775466880290e-02 2.984775464716385e-02 2.16391e-11 1.85180e-10 2 8.534306912012107e-01 8.534306912148610e-01 1.36503e-11 4.69715e-10 3 -1.232035712191294e+00 -1.232035712176354e+00 1.49398e-11 1.85725e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597238360298639e-01 -5.597238360300719e-01 2.08056e-13 1.09468e-09 2 3.682836299643941e-02 3.682836300448681e-02 8.04740e-12 5.33446e-11 3 7.658083764157833e-02 7.658083762205968e-02 1.95187e-11 1.82552e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483179902655218e-01 7.483179902342204e-01 3.13014e-11 1.00652e-10 2 -6.145836908018144e-02 -6.145836908057165e-02 3.90209e-13 1.13771e-11 3 -8.101738849991323e-01 -8.101738849810332e-01 1.80992e-11 1.44335e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091611495143349e+00 -2.091611495142653e+00 6.96776e-13 2.25779e-09 * 2 -1.860115993758225e-02 -1.860115996714253e-02 2.95603e-11 8.94041e-10 3 3.016926263494370e+00 3.016926263485246e+00 9.12337e-12 5.63682e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110616782038e+00 1.133110616892586e+00 1.10548e-10 2.10616e-10 2 2.799882278873101e+00 2.799882278882843e+00 9.74154e-12 6.08363e-10 3 3.050255775448589e+00 3.050255775623889e+00 1.75301e-10 1.72283e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.116033743887552e-01 -8.116033743877560e-01 9.99201e-13 5.88508e-11 2 6.194654706791686e-01 6.194654706712905e-01 7.87803e-12 3.76660e-10 3 -7.751966636961241e-01 -7.751966637040225e-01 7.89846e-12 1.26258e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183855674323e-01 7.331183854949862e-01 7.24460e-11 6.68245e-10 2 -3.287231817636110e-01 -3.287231817856608e-01 2.20498e-11 2.60494e-10 3 -8.094995704339260e-01 -8.094995704167416e-01 1.71844e-11 2.71976e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037414239980914e+00 -1.037414240003746e+00 2.28317e-11 9.28390e-10 2 -2.482059758813908e+00 -2.482059758850529e+00 3.66209e-11 2.78710e-10 3 -1.007556729841334e+00 -1.007556729825574e+00 1.57601e-11 1.29842e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594578654610901e-01 -4.594578654337694e-01 2.73207e-11 5.32706e-10 2 1.390344260427459e+00 1.390344260356180e+00 7.12792e-11 4.70479e-10 3 -2.165158931429058e+00 -2.165158931414164e+00 1.48934e-11 2.47057e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183844306538e+00 2.478183844271417e+00 3.51212e-11 1.07193e-10 2 -3.052020387056907e+00 -3.052020387037698e+00 1.92086e-11 4.25624e-11 3 6.367167080828242e-01 6.367167080983623e-01 1.55381e-11 3.63336e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547135611916e+00 -2.600547135623501e+00 1.15845e-11 5.45760e-10 2 2.905925449728578e+00 2.905925449697104e+00 3.14739e-11 4.16109e-10 3 8.848929029152757e-01 8.848929029219552e-01 6.67955e-12 1.58863e-08 * ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054733304511865e+00 -4.054733304372441e+00 1.39424e-10 5.33478e-10 2 -7.913864958647938e-01 -7.913864959100410e-01 4.52471e-11 7.03395e-10 3 -2.390107660420766e+00 -2.390107660438459e+00 1.76934e-11 1.71601e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324845538350359e-01 -3.324845538148536e-01 2.01822e-11 1.94753e-10 2 1.597045341994979e+00 1.597045342084213e+00 8.92337e-11 1.64136e-10 3 1.777266604613430e+00 1.777266604745993e+00 1.32564e-10 6.19102e-09 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581572488514e+00 3.850581572457073e+00 3.14402e-11 4.77852e-09 * 2 -7.256734934620301e-01 -7.256734934054035e-01 5.66266e-11 1.57129e-10 3 3.518504236946685e+00 3.518504237003845e+00 5.71601e-11 1.30153e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895112450568e+00 1.001895112444181e+00 6.38734e-12 1.64386e-10 2 1.117888298120749e+00 1.117888298123814e+00 3.06466e-12 6.62908e-11 3 1.903494243825588e+00 1.903494243823837e+00 1.75038e-12 2.21746e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.58916e-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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.116039010150255e-01 5.116039010088087e-01 6.21680e-12 2.21601e-09 * 2 6.420828067309098e-01 6.420828067193013e-01 1.16085e-11 1.28270e-11 3 5.810982533157560e-01 5.810982533332981e-01 1.75421e-11 1.24847e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.776667284596716e+00 -2.776667284618542e+00 2.18261e-11 2.91696e-10 2 1.205505023216137e+00 1.205505023195483e+00 2.06544e-11 1.32728e-10 3 -5.365642032942235e-01 -5.365642032799208e-01 1.43027e-11 3.17402e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 8.996504953748884e-01 8.996504953776098e-01 2.72138e-12 1.33925e-10 2 1.534310802385899e-01 1.534310802039258e-01 3.46641e-11 5.03063e-09 * 3 -1.129125140669938e+00 -1.129125140669399e+00 5.39790e-13 1.95302e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -8.767974730960142e-01 -8.767974730998870e-01 3.87279e-12 6.79570e-11 2 1.560658216431517e+00 1.560658216459193e+00 2.76754e-11 3.18981e-10 3 -3.267309206494740e+00 -3.267309206591936e+00 9.71951e-11 1.91779e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.746802720201228e+00 1.746802720131942e+00 6.92850e-11 2.15169e-10 2 -1.730018324221674e+00 -1.730018324271790e+00 5.01159e-11 3.92849e-10 3 3.063076645740526e-01 3.063076645746838e-01 6.31217e-13 1.29202e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.442972656262452e-01 4.442972656418379e-01 1.55927e-11 1.20407e-10 2 -1.686127685231534e-01 -1.686127685473861e-01 2.42327e-11 5.06707e-10 3 2.659009567182680e-01 2.659009566985957e-01 1.96723e-11 1.05137e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.527972023938172e-01 -6.527972024109320e-01 1.71148e-11 1.12488e-09 2 8.473477790044242e-01 8.473477790336172e-01 2.91931e-11 3.16585e-09 * 3 6.233244833441817e-02 6.233244832097695e-02 1.34412e-11 1.46127e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.121534534441291e+00 1.121534534442960e+00 1.66955e-12 1.03108e-10 2 -3.110481676125080e+00 -3.110481676110480e+00 1.45999e-11 1.38552e-10 3 3.553008870861379e+00 3.553008870848189e+00 1.31903e-11 2.36144e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -6.735557614106081e-01 -6.735557613988129e-01 1.17952e-11 3.22609e-11 2 2.405915348550920e-01 2.405915348630004e-01 7.90840e-12 1.94303e-11 3 -7.647134583177627e-01 -7.647134583294914e-01 1.17287e-11 1.01650e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -8.854649133425162e-02 -8.854649135047449e-02 1.62229e-11 1.62058e-10 2 -7.864905086187244e-01 -7.864905086133592e-01 5.36515e-12 2.10572e-11 3 6.608002128047052e-01 6.608002128274473e-01 2.27420e-11 4.08719e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.353548566293674e+00 1.353548566345890e+00 5.22162e-11 2.99939e-10 2 1.159164476380508e+00 1.159164476431525e+00 5.10165e-11 1.99049e-10 3 1.332082696447096e+00 1.332082696531905e+00 8.48086e-11 6.64891e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.746879710136674e-02 2.746879719925413e-02 9.78874e-11 2.06563e-10 2 2.063135687705168e-01 2.063135687521380e-01 1.83788e-11 9.14315e-11 3 -4.445444353610840e-01 -4.445444353717947e-01 1.07107e-11 3.07342e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 5.649395884211211e-01 5.649395884139662e-01 7.15494e-12 1.05912e-10 2 3.276519006237608e+00 3.276519006202766e+00 3.48419e-11 1.35369e-10 3 -2.159742919906340e+00 -2.159742919904594e+00 1.74527e-12 6.00116e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.264883530071472e-01 -5.264883530294532e-01 2.23059e-11 2.02206e-10 2 -6.034427838157039e-01 -6.034427837716937e-01 4.40102e-11 3.37795e-11 3 4.566684523420025e-01 4.566684523406111e-01 1.39144e-12 7.64290e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.678699980923721e-01 -8.678699981483087e-01 5.59366e-11 7.54954e-10 2 3.996001146543720e-01 3.996001146365535e-01 1.78184e-11 2.29398e-11 3 -5.841668830391769e-01 -5.841668829945236e-01 4.46533e-11 3.59987e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 9.785360384438631e-01 9.785360384313314e-01 1.25316e-11 7.82451e-10 2 -7.949529245473205e-01 -7.949529245474694e-01 1.48881e-13 7.24079e-10 3 -5.094968969249312e-01 -5.094968968940902e-01 3.08410e-11 1.81436e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.160985775960188e+00 -1.160985775962894e+00 2.70539e-12 1.88618e-10 2 -4.472076466180271e+00 -4.472076466196683e+00 1.64126e-11 3.90590e-10 3 2.816918300982997e+00 2.816918300945500e+00 3.74971e-11 3.52623e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.817431269562362e+00 3.817431269614529e+00 5.21672e-11 2.70815e-10 2 -2.036578039450652e-01 -2.036578040136357e-01 6.85705e-11 1.32593e-10 3 -6.330856280634339e-01 -6.330856280629341e-01 4.99822e-13 5.37084e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.210734355427463e-02 4.210734357767024e-02 2.33956e-11 1.76603e-10 2 7.279847191663439e-01 7.279847192294353e-01 6.30914e-11 3.08925e-10 3 -8.905053705265080e-01 -8.905053705336529e-01 7.14484e-12 2.52862e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.343995547526430e-01 -1.343995547647260e-01 1.20830e-11 1.56360e-10 2 4.992369515686597e-01 4.992369515501212e-01 1.85385e-11 1.40352e-10 3 9.595014297446935e-01 9.595014297285362e-01 1.61573e-11 1.15064e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 5.967542151881766e-01 5.967542152658400e-01 7.76634e-11 1.66135e-10 2 3.869487184397852e-01 3.869487185715913e-01 1.31806e-10 6.70352e-10 3 5.221381339042797e-01 5.221381338792214e-01 2.50583e-11 8.55207e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.058520239833407e+00 1.058520239890558e+00 5.71514e-11 1.90407e-10 2 -2.583441579646411e+00 -2.583441579693821e+00 4.74101e-11 1.68457e-10 3 -1.855988894877149e+00 -1.855988894904121e+00 2.69722e-11 1.18535e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -7.883634761834782e-01 -7.883634761898060e-01 6.32772e-12 5.88731e-11 2 5.642308300369691e-01 5.642308300343963e-01 2.57272e-12 5.83867e-11 3 -6.887576469273048e-01 -6.887576469254775e-01 1.82732e-12 6.57912e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.317827080911732e+00 -1.317827080885536e+00 2.61962e-11 2.81093e-10 2 -2.430374252868254e+00 -2.430374252873885e+00 5.63105e-12 4.80070e-10 3 1.525470626270206e+00 1.525470626252457e+00 1.77494e-11 2.90044e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.255259785626007e+00 -1.255259785614235e+00 1.17724e-11 1.19616e-09 2 1.824414633823128e+00 1.824414633799834e+00 2.32936e-11 2.19288e-10 3 8.708631324093984e-01 8.708631324531382e-01 4.37398e-11 2.10596e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -8.923869927228788e-01 -8.923869927403918e-01 1.75130e-11 8.38111e-10 2 -4.778921020209603e-01 -4.778921020199146e-01 1.04572e-12 2.30343e-10 3 1.216791300143175e+00 1.216791300158010e+00 1.48350e-11 2.65121e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -8.256568625821626e-01 -8.256568625823324e-01 1.69753e-13 2.78522e-10 2 1.134208841390416e+00 1.134208841430685e+00 4.02691e-11 1.77241e-08 * 3 1.189696362165857e+00 1.189696362157589e+00 8.26783e-12 2.33195e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.381839106065959e-01 7.381839105985513e-01 8.04468e-12 2.24400e-11 2 -6.246617281023490e-01 -6.246617281146404e-01 1.22914e-11 6.68159e-11 3 -8.798968160384890e-01 -8.798968160275544e-01 1.09346e-11 1.36886e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -2.137676261833599e+00 -2.137676261804447e+00 2.91522e-11 3.60352e-11 2 2.391275826226706e+00 2.391275826172763e+00 5.39431e-11 6.38771e-10 3 -3.407308265784144e+00 -3.407308265808466e+00 2.43214e-11 8.52573e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.832654733289247e-01 -6.832654733264375e-01 2.48723e-12 1.57588e-10 2 -6.577893417310425e-01 -6.577893418500611e-01 1.19019e-10 4.73338e-10 3 -5.027559320832412e-01 -5.027559320740042e-01 9.23706e-12 2.91792e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.980656919649435e+00 1.980656919637542e+00 1.18938e-11 1.95820e-10 2 2.162517817884431e+00 2.162517818006708e+00 1.22277e-10 4.06621e-10 3 2.634506698608722e+00 2.634506698633435e+00 2.47122e-11 2.71632e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.234919774804137e-01 -2.234919774682070e-01 1.22067e-11 2.95333e-09 * 2 -7.381396847101047e-01 -7.381396846989104e-01 1.11943e-11 9.44915e-11 3 -7.001238413185429e-01 -7.001238412672480e-01 5.12949e-11 4.76028e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 3.56358e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -7.770821146365727e-01 -7.770821146407315e-01 4.15878e-12 1.41809e-11 2 -2.145434236492142e+00 -2.145434236454201e+00 3.79408e-11 1.15222e-10 3 -1.219147660283668e+00 -1.219147660257573e+00 2.60949e-11 1.59786e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.636241094317433e+00 3.636241094234820e+00 8.26139e-11 1.79985e-10 2 1.074857469885114e+00 1.074857469864498e+00 2.06157e-11 5.20802e-10 3 -2.228257291373722e+00 -2.228257291387436e+00 1.37139e-11 2.34473e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.138652862631677e-01 -1.138652862218700e-01 4.12977e-11 8.89104e-11 2 -6.873119535403657e-01 -6.873119535261022e-01 1.42635e-11 2.25243e-10 3 -6.742777466266139e-01 -6.742777466001790e-01 2.64349e-11 8.14204e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.506612504934673e+00 -1.506612504949891e+00 1.52178e-11 8.85592e-10 2 1.530955181990422e+00 1.530955182010476e+00 2.00540e-11 1.46175e-09 3 3.948556160453632e+00 3.948556160464364e+00 1.07319e-11 3.25989e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.579187841579519e+00 -1.579187841582902e+00 3.38241e-12 4.39406e-11 2 -6.589389530744676e-01 -6.589389530760594e-01 1.59184e-12 6.37831e-10 3 7.015361013205593e-01 7.015361013277123e-01 7.15294e-12 1.61649e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 8.618646387066818e-01 8.618646387192272e-01 1.25454e-11 3.20981e-11 2 3.962937916361970e+00 3.962937916375409e+00 1.34395e-11 1.54615e-10 3 -2.432059576516110e+00 -2.432059576538173e+00 2.20628e-11 9.51301e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.086107565765296e-01 -1.086107565717508e-01 4.77877e-12 2.83265e-11 2 -5.397763841896161e+00 -5.397763841894845e+00 1.31628e-12 7.51585e-11 3 -5.734777374350819e-01 -5.734777374110194e-01 2.40625e-11 2.50932e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 6.356505095722774e+00 6.356505095482033e+00 2.40741e-10 8.45961e-10 2 -2.858780716607597e+00 -2.858780716615584e+00 7.98739e-12 1.11322e-09 3 -5.004075855963933e+00 -5.004075855922586e+00 4.13465e-11 1.48993e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.582056086194966e+00 -2.582056086228309e+00 3.33427e-11 2.60195e-10 2 -4.149476779331735e+00 -4.149476779338707e+00 6.97220e-12 6.35806e-10 3 -1.384252042795145e+00 -1.384252042767522e+00 2.76232e-11 9.61631e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.146384362345453e+00 3.146384362340428e+00 5.02487e-12 3.94704e-10 2 2.470070937329279e+00 2.470070937317626e+00 1.16525e-11 1.60318e-10 3 2.771529101437752e-01 2.771529101566521e-01 1.28769e-11 1.26010e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.103168989449422e+00 -3.103168989326249e+00 1.23173e-10 5.18078e-10 2 4.598292235448592e+00 4.598292235271518e+00 1.77074e-10 2.07561e-10 3 -2.237246563549391e+00 -2.237246563561232e+00 1.18412e-11 1.26894e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.027774879111685e+00 -2.027774879275391e+00 1.63706e-10 8.18303e-10 2 5.283888220319611e+00 5.283888220256327e+00 6.32836e-11 4.14730e-10 3 -4.676747210095746e+00 -4.676747210089126e+00 6.61959e-12 7.67484e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.331012781385758e+00 -1.331012781347752e+00 3.80052e-11 5.13686e-10 2 -2.181933955774665e+00 -2.181933955764343e+00 1.03220e-11 1.32912e-10 3 2.012849000260170e-01 2.012848999602977e-01 6.57193e-11 1.02128e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 7.669332976345166e-01 7.669332976159147e-01 1.86019e-11 1.77010e-10 2 1.075699631992757e+00 1.075699631987135e+00 5.62106e-12 1.52374e-10 3 2.317251078277400e-02 2.317251078270538e-02 6.86187e-14 9.91787e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.352493530644656e+00 1.352493530713563e+00 6.89067e-11 6.42776e-10 2 -2.077748060557186e+00 -2.077748060566799e+00 9.61276e-12 5.41379e-09 * 3 8.112285593170016e-01 8.112285593713557e-01 5.43542e-11 2.03939e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.660701156195050e+00 -2.660701156131756e+00 6.32943e-11 4.28887e-10 2 2.040346146940601e+00 2.040346146946249e+00 5.64748e-12 2.26084e-10 3 -1.220240670039469e+00 -1.220240670013247e+00 2.62221e-11 2.08445e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 4.475050969218312e-01 4.475050969450364e-01 2.32053e-11 5.42421e-10 2 2.735062227920784e-01 2.735062227816908e-01 1.03876e-11 3.02698e-10 3 -6.626149565352208e-01 -6.626149565542138e-01 1.89929e-11 1.78272e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.303923749004982e+00 -5.303923748881874e+00 1.23108e-10 2.22638e-09 * 2 -8.945714640385660e-01 -8.945714639383491e-01 1.00217e-10 2.77949e-10 3 5.588066220588081e+00 5.588066220599520e+00 1.14397e-11 8.68655e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.432961245918436e-02 8.432961241702633e-02 4.21580e-11 3.82165e-10 2 8.837118284411182e-01 8.837118284800950e-01 3.89768e-11 4.87237e-10 3 -5.548143882523866e-01 -5.548143882402596e-01 1.21270e-11 6.34020e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.032877908849415e+00 -2.032877908827284e+00 2.21316e-11 4.85876e-10 2 -1.949697898053624e+00 -1.949697898110539e+00 5.69147e-11 7.04565e-10 3 -1.655995996478634e-01 -1.655995996459819e-01 1.88144e-12 1.28407e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 7.003414398293559e-01 7.003414398210870e-01 8.26894e-12 2.13013e-10 2 -7.232710529112771e-01 -7.232710529059934e-01 5.28377e-12 3.02074e-10 3 8.266218747786075e-01 8.266218747536132e-01 2.49943e-11 2.54406e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.638143138995728e-01 6.638143138028838e-01 9.66890e-11 3.40790e-10 2 3.524909280121564e+00 3.524909280110267e+00 1.12963e-11 6.64620e-08 * 3 4.644391244594483e+00 4.644391244582893e+00 1.15898e-11 1.67556e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.828265276349683e-01 -8.828265276190169e-01 1.59514e-11 8.59314e-11 2 8.277091917076671e-01 8.277091917026216e-01 5.04552e-12 1.91333e-10 3 -1.034556026718576e+00 -1.034556026682878e+00 3.56974e-11 6.31870e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.131131676927481e+00 2.131131676900421e+00 2.70597e-11 6.62257e-10 2 -3.643691390663283e+00 -3.643691390610154e+00 5.31295e-11 3.01075e-10 3 1.482643769318353e+00 1.482643769284112e+00 3.42413e-11 2.57869e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.668403252636294e+00 -1.668403252623355e+00 1.29392e-11 5.57698e-11 2 -6.066344409967720e+00 -6.066344409939560e+00 2.81597e-11 4.17431e-10 3 4.374910217312574e+00 4.374910217259069e+00 5.35048e-11 1.48010e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.434842682859992e+00 3.434842682731050e+00 1.28942e-10 8.36494e-10 2 1.938855497612498e+00 1.938855497616153e+00 3.65508e-12 4.99045e-11 3 3.151442776315830e+00 3.151442776289660e+00 2.61706e-11 4.57957e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.310928052638302e+00 -1.310928052649322e+00 1.10199e-11 1.72622e-10 2 3.602723931755395e+00 3.602723931725115e+00 3.02798e-11 4.82250e-11 3 8.392065299968389e-01 8.392065300217906e-01 2.49517e-11 2.96701e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.779010173711891e-01 6.779010173890214e-01 1.78323e-11 2.43823e-09 * 2 -4.031776210324023e-01 -4.031776210304557e-01 1.94661e-12 1.12529e-10 3 -4.229696519616362e-01 -4.229696519527475e-01 8.88867e-12 5.98760e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.714687206472632e+00 2.714687206538183e+00 6.55502e-11 9.78492e-10 2 4.977964330277116e-01 4.977964328751051e-01 1.52607e-10 3.90809e-10 3 -3.084304774544687e+00 -3.084304774570510e+00 2.58233e-11 4.84904e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.696925563868629e-01 8.696925563610227e-01 2.58402e-11 7.96546e-11 2 1.681737232891985e+00 1.681737232879181e+00 1.28042e-11 1.43004e-09 3 -1.768372862860207e+00 -1.768372862804412e+00 5.57947e-11 1.74359e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -7.001561209119727e-01 -7.001561209145318e-01 2.55918e-12 4.06955e-10 2 -2.135464285500150e+00 -2.135464285507161e+00 7.01128e-12 1.14981e-10 3 1.327497814815031e+00 1.327497814855218e+00 4.01865e-11 1.87099e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.554796144963376e-01 -1.554796144735310e-01 2.28065e-11 7.01946e-10 2 7.056092608229795e-01 7.056092608389560e-01 1.59766e-11 6.67569e-11 3 1.145303025435900e+00 1.145303025441858e+00 5.95812e-12 1.09061e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 4.99920e-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 = Cr Fe Ni | a0 = 3.596177267033151 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.646877559423961e-01 2.646877559487167e-01 6.32061e-12 4.14281e-11 2 6.270129606921853e-01 6.270129606877590e-01 4.42624e-12 8.33538e-11 3 5.500421838847692e-01 5.500421838878446e-01 3.07543e-12 1.99377e-09 * ----------------------------------------------------------------------------------------------------- 2 Cr 1 -2.454907237829044e+00 -2.454907237847240e+00 1.81957e-11 3.97926e-11 2 -3.828684760062350e-01 -3.828684760100763e-01 3.84132e-12 1.44644e-10 3 -2.635776710828133e+00 -2.635776710838951e+00 1.08180e-11 7.29896e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 5.853454185838808e-01 5.853454185920415e-01 8.16069e-12 3.47067e-09 * 2 -4.219567073699109e-01 -4.219567073953308e-01 2.54198e-11 9.19955e-11 3 1.110229295914932e+00 1.110229295896148e+00 1.87841e-11 7.85068e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 2.006038136627143e-01 2.006038137095238e-01 4.68095e-11 2.20054e-10 2 6.259006741376588e-01 6.259006741159316e-01 2.17272e-11 9.27927e-11 3 -1.078325232136027e+00 -1.078325232125223e+00 1.08045e-11 1.15642e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 6.697192257898027e-04 6.697192359890443e-04 1.01992e-11 2.50097e-09 * 2 3.607863029721342e-01 3.607863029787693e-01 6.63519e-12 2.50523e-09 * 3 3.939456707936239e-01 3.939456707849042e-01 8.71969e-12 3.79197e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -3.995696173986878e-01 -3.995696174062628e-01 7.57505e-12 1.72960e-10 2 -2.623150481913802e-01 -2.623150481828281e-01 8.55210e-12 4.68934e-10 3 5.324765126725818e-01 5.324765126306001e-01 4.19816e-11 5.66081e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -8.359534868123404e-01 -8.359534867844013e-01 2.79391e-11 3.16185e-09 * 2 6.191301511933961e-01 6.191301512004247e-01 7.02860e-12 4.71791e-10 3 8.540765694788850e-02 8.540765694496752e-02 2.92098e-12 1.70238e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.344271809771252e+00 3.344271809759272e+00 1.19802e-11 3.26305e-10 2 -1.089747193317868e+00 -1.089747193307460e+00 1.04079e-11 1.89760e-09 * 3 1.702497812090733e+00 1.702497812067415e+00 2.33185e-11 3.24744e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 5.843743749706874e-01 5.843743749728753e-01 2.18781e-12 8.87811e-11 2 -4.336852483215699e-01 -4.336852483355930e-01 1.40231e-11 6.44369e-09 * 3 1.009164324963343e+00 1.009164324955552e+00 7.79155e-12 2.15954e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.303618414688866e-01 3.303618414145161e-01 5.43705e-11 2.49822e-10 2 -5.394024023779213e-01 -5.394024023567346e-01 2.11866e-11 3.40382e-10 3 9.760912590573859e-01 9.760912590835162e-01 2.61303e-11 4.43344e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -2.158082073252066e+00 -2.158082073247495e+00 4.57101e-12 5.04390e-10 2 2.394541568007016e+00 2.394541568022523e+00 1.55076e-11 4.56392e-10 3 -1.338822771639648e+00 -1.338822771652399e+00 1.27511e-11 1.39400e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.087045105185789e-01 5.087045105055042e-01 1.30747e-11 6.99038e-10 2 -6.606020091650440e-01 -6.606020091585940e-01 6.44995e-12 5.05364e-11 3 2.679387080852350e-01 2.679387080725905e-01 1.26444e-11 3.60324e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 9.897107911137212e-01 9.897107910806683e-01 3.30529e-11 6.11582e-10 2 8.183420926785088e-01 8.183420926196620e-01 5.88468e-11 1.92444e-10 3 3.540829237615460e-01 3.540829237683991e-01 6.85307e-12 1.17023e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.888295274521865e-01 -4.888295274536440e-01 1.45750e-12 3.82261e-11 2 -6.204006055377875e-01 -6.204006055461458e-01 8.35831e-12 4.71971e-11 3 8.866778365015388e-01 8.866778364960323e-01 5.50648e-12 1.73787e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.147022733661318e+00 -1.147022733683516e+00 2.21974e-11 5.44049e-09 * 2 7.860609340573240e-01 7.860609341584460e-01 1.01122e-10 2.80571e-10 3 -1.038929740533741e+00 -1.038929740585862e+00 5.21214e-11 2.80012e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.707020474276683e+00 -1.707020474302775e+00 2.60929e-11 3.89484e-11 2 -9.042290992558570e-01 -9.042290992637644e-01 7.90734e-12 5.41303e-09 * 3 -2.453185013345764e+00 -2.453185013295733e+00 5.00306e-11 3.04423e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 7.626095288035144e-01 7.626095287894153e-01 1.40991e-11 3.00760e-10 2 2.057526140727696e-01 2.057526140927001e-01 1.99305e-11 1.02494e-10 3 7.251698701275536e-01 7.251698702346374e-01 1.07084e-10 4.74828e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.149908696164868e+00 -2.149908696150941e+00 1.39271e-11 4.83595e-11 2 -2.264872758482483e+00 -2.264872758531042e+00 4.85580e-11 4.54773e-10 3 1.699434851280004e+00 1.699434851256857e+00 2.31468e-11 1.80148e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.109932363447633e-01 -3.109932363673759e-01 2.26126e-11 1.91461e-10 2 7.231926403393876e-01 7.231926403544443e-01 1.50567e-11 2.28663e-10 3 -3.626977821436803e-01 -3.626977821066023e-01 3.70780e-11 3.35964e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 8.705224464593143e-01 8.705224464643324e-01 5.01810e-12 6.36782e-11 2 -8.769859372260708e-02 -8.769859372658875e-02 3.98168e-12 1.30118e-09 3 -7.183529009981984e-01 -7.183529009637315e-01 3.44669e-11 3.50662e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 5.762724353735177e-01 5.762724353736114e-01 9.37028e-14 1.06654e-10 2 1.323989176092911e+00 1.323989176073309e+00 1.96021e-11 2.69925e-10 3 -6.518531096490441e-01 -6.518531096532270e-01 4.18288e-12 9.58671e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -2.916427046591643e-01 -2.916427046457039e-01 1.34605e-11 1.48083e-10 2 -2.454298095776517e+00 -2.454298095737931e+00 3.85856e-11 1.29910e-10 3 -1.451951696492359e+00 -1.451951696487470e+00 4.88876e-12 1.09273e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -3.669139277765222e-01 -3.669139276720823e-01 1.04440e-10 1.13270e-10 2 -4.461056562561476e-02 -4.461056564783760e-02 2.22228e-11 2.08112e-10 3 -3.147867940394947e-01 -3.147867940352674e-01 4.22734e-12 9.22592e-11 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -4.803012246257160e-01 -4.803012245330725e-01 9.26434e-11 2.84250e-09 * 2 -7.475860329400771e-02 -7.475860328470026e-02 9.30746e-12 5.42578e-09 * 3 -8.967781931501269e-01 -8.967781931300322e-01 2.00947e-11 1.76844e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.407209638898482e-02 7.407209640452016e-02 1.55353e-11 2.83744e-10 2 -1.142555423986158e+00 -1.142555423986487e+00 3.29736e-13 2.63844e-10 3 -5.646117559727022e-01 -5.646117559620463e-01 1.06559e-11 1.29381e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.282214065311499e+00 1.282214065333094e+00 2.15949e-11 3.15113e-10 2 1.036132090154730e+00 1.036132090233878e+00 7.91474e-11 3.37650e-10 3 -6.033480553349230e-01 -6.033480552743031e-01 6.06198e-11 6.89753e-09 * ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.346106471483510e-01 -3.346106471200578e-01 2.82932e-11 4.09602e-10 2 -9.796564214919644e-01 -9.796564213316250e-01 1.60339e-10 2.39750e-10 3 -4.488107285288311e-01 -4.488107285448446e-01 1.60135e-11 1.87524e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.420796991907953e-01 -1.420796992046196e-01 1.38243e-11 4.09474e-10 2 1.275976335251656e-01 1.275976335190790e-01 6.08666e-12 5.88085e-11 3 6.210387657834950e-01 6.210387658001258e-01 1.66308e-11 3.86109e-09 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.713907909767149e+00 1.713907909763934e+00 3.21432e-12 2.49721e-10 2 1.853519965932618e+00 1.853519965928784e+00 3.83382e-12 3.04235e-10 3 1.242341093743521e+00 1.242341093691080e+00 5.24407e-11 2.76333e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 1.436855023241822e+00 1.436855023204809e+00 3.70135e-11 2.05566e-10 2 -4.198005133736305e-01 -4.198005133646249e-01 9.00563e-12 9.92464e-11 3 2.125923716705906e+00 2.125923716715985e+00 1.00790e-11 1.92606e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.651015038925601e-01 -5.651015038964995e-01 3.93940e-12 3.51472e-10 2 1.791259986467608e+00 1.791259986405379e+00 6.22289e-11 1.70003e-10 3 1.403672274394901e+00 1.403672274400506e+00 5.60529e-12 2.71273e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 3.077532498813566e-01 3.077532499518935e-01 7.05369e-11 9.97148e-10 2 -5.097610250268553e-01 -5.097610250271144e-01 2.59126e-13 2.66994e-10 3 -1.127904271916286e+00 -1.127904271914041e+00 2.24532e-12 2.61660e-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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 4.98152e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.56358e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.56358e-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.