!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 5.852458592700918e-01 2.10117e-11 5.25312e-09 * 2 3.006682232454372e-01 3.006682232449839e-01 4.53249e-13 1.22921e-10 3 3.912772197487104e-01 3.912772197432078e-01 5.50265e-12 9.23378e-12 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.070123218293221e-01 -9.070123218370467e-01 7.72460e-12 1.22385e-10 2 2.004732323832187e-01 2.004732324478287e-01 6.46100e-11 7.79816e-11 3 8.719970394836004e-01 8.719970394750552e-01 8.54516e-12 4.27927e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783668066770822e-01 -1.783668066538358e-01 2.32464e-11 1.00947e-11 2 1.058141005101686e+00 1.058141005091249e+00 1.04374e-11 6.27762e-10 3 3.766181333358196e-01 3.766181333330475e-01 2.77212e-12 2.22532e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035131982012175e+00 1.035131982012790e+00 6.14842e-13 2.59409e-10 2 -2.815769545961097e-01 -2.815769546135954e-01 1.74858e-11 1.25672e-09 3 -5.397207276083881e-02 -5.397207275898755e-02 1.85126e-12 7.71080e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203531801411149e-01 5.203531801180864e-01 2.30285e-11 1.22896e-10 2 1.215913472062063e-01 1.215913471999731e-01 6.23329e-12 6.19080e-11 3 -2.294013319655208e-01 -2.294013320136967e-01 4.81759e-11 4.77739e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013074497014e-01 -7.207013074603619e-01 1.06605e-11 8.71436e-11 2 6.977718361321102e-01 6.977718361469343e-01 1.48240e-11 8.57072e-11 3 5.569512670099700e-01 5.569512670138443e-01 3.87435e-12 2.07722e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272666377126e+00 2.406272666352698e+00 2.44280e-11 3.69975e-11 2 -4.023963934137186e+00 -4.023963934072475e+00 6.47109e-11 3.76087e-10 3 -4.675014965452047e+00 -4.675014965479322e+00 2.72751e-11 4.19902e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112157445160717e+00 -2.112157445230244e+00 6.95271e-11 5.75717e-10 2 -4.211004609549985e-01 -4.211004609428659e-01 1.21327e-11 2.67440e-10 3 -1.476231963281667e+00 -1.476231963428013e+00 1.46346e-10 1.15685e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294334018515012e+00 -1.294334018508277e+00 6.73483e-12 1.37657e-10 2 -2.213945403369770e+00 -2.213945403347397e+00 2.23732e-11 1.16140e-10 3 -2.064971602679729e-01 -2.064971602953768e-01 2.74040e-11 1.77347e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247134383283e-01 2.919247134246846e-01 1.36436e-11 1.15751e-10 2 2.018935530636899e+00 2.018935530601397e+00 3.55023e-11 3.41613e-10 3 -1.171509193158364e+00 -1.171509193159197e+00 8.33111e-13 1.44816e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728922236052e+00 -1.057728922274502e+00 3.84497e-11 2.06259e-10 2 6.820657611099609e-02 6.820657611070460e-02 2.91489e-13 5.49291e-11 3 8.518812128015200e-01 8.518812127347328e-01 6.67871e-11 7.46565e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990021347852269e-01 4.990021347824524e-01 2.77450e-12 2.63402e-10 2 3.068524361583051e-01 3.068524361462964e-01 1.20087e-11 1.20968e-10 3 4.962050044005368e-01 4.962050044181458e-01 1.76090e-11 2.06339e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433640938162e+00 -1.721433640929275e+00 8.88711e-12 7.11733e-11 2 -2.238938948889848e+00 -2.238938948867392e+00 2.24558e-11 7.20910e-10 3 -3.389649724097594e+00 -3.389649724079020e+00 1.85740e-11 5.06821e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855352582828e-01 5.496855352615314e-01 3.24862e-12 6.47021e-11 2 1.038241206686085e+00 1.038241206684253e+00 1.83165e-12 1.41537e-09 3 -4.066077423321770e-01 -4.066077423431844e-01 1.10074e-11 3.00530e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090622163590e+00 2.954090622235107e+00 7.15175e-11 8.61936e-10 2 -2.922355828146670e+00 -2.922355827974473e+00 1.72197e-10 1.11019e-09 3 3.902174141885042e-01 3.902174139987640e-01 1.89740e-10 1.27082e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692479491879185e-01 6.692479491666402e-01 2.12783e-11 2.28143e-10 2 1.757211032689208e+00 1.757211032696814e+00 7.60525e-12 3.45260e-10 3 1.748653218796581e+00 1.748653218799333e+00 2.75246e-12 5.14824e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.533003485845600e-01 4.533003485953784e-01 1.08184e-11 1.42376e-10 2 6.729017957017548e-01 6.729017956937436e-01 8.01115e-12 2.63123e-10 3 2.501752235942362e-01 2.501752235785101e-01 1.57260e-11 6.97006e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.984775466880290e-02 2.984775464716386e-02 2.16390e-11 1.85180e-10 2 8.534306912012108e-01 8.534306912148616e-01 1.36507e-11 4.69715e-10 3 -1.232035712191294e+00 -1.232035712176351e+00 1.49429e-11 1.85730e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597238360298639e-01 -5.597238360300715e-01 2.07612e-13 1.09471e-09 2 3.682836299643941e-02 3.682836300448683e-02 8.04742e-12 5.33446e-11 3 7.658083764157834e-02 7.658083762205974e-02 1.95186e-11 1.82552e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483179902655218e-01 7.483179902342209e-01 3.13010e-11 1.00652e-10 2 -6.145836908018144e-02 -6.145836908057169e-02 3.90250e-13 1.13771e-11 3 -8.101738849991323e-01 -8.101738849810337e-01 1.80986e-11 1.44334e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091611495143349e+00 -2.091611495142652e+00 6.97220e-13 2.25779e-09 * 2 -1.860115993758231e-02 -1.860115990008428e-02 3.74980e-11 3.34391e-10 3 3.016926263494370e+00 3.016926263485249e+00 9.12070e-12 5.63691e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110616782038e+00 1.133110616852882e+00 7.08438e-11 5.93875e-10 2 2.799882278873101e+00 2.799882278882845e+00 9.74376e-12 6.08362e-10 3 3.050255775448589e+00 3.050255775623891e+00 1.75302e-10 1.72282e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.116033743887551e-01 -8.116033743850419e-01 3.71314e-12 3.54407e-11 2 6.194654706791682e-01 6.194654706712918e-01 7.87648e-12 3.76637e-10 3 -7.751966636961241e-01 -7.751966637040233e-01 7.89924e-12 1.26257e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183855674324e-01 7.331183855087631e-01 5.86693e-11 7.23213e-10 2 -3.287231817636113e-01 -3.287231817856610e-01 2.20498e-11 2.60494e-10 3 -8.094995704339258e-01 -8.094995704030248e-01 3.09011e-11 2.50579e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037414239980914e+00 -1.037414240003746e+00 2.28326e-11 9.28390e-10 2 -2.482059758813908e+00 -2.482059758798735e+00 1.51736e-11 3.49548e-10 3 -1.007556729841334e+00 -1.007556729825575e+00 1.57594e-11 1.29842e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594578654610900e-01 -4.594578654337699e-01 2.73201e-11 5.32705e-10 2 1.390344260427459e+00 1.390344260410702e+00 1.67570e-11 1.46351e-09 3 -2.165158931429058e+00 -2.165158931414166e+00 1.48921e-11 2.47056e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183844306538e+00 2.478183844271419e+00 3.51190e-11 1.07190e-10 2 -3.052020387056907e+00 -3.052020387039904e+00 1.70028e-11 1.46471e-10 3 6.367167080828242e-01 6.367167080983628e-01 1.55386e-11 3.63332e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547135611916e+00 -2.600547135576627e+00 3.52887e-11 4.34876e-10 2 2.905925449728578e+00 2.905925449731473e+00 2.89502e-12 2.26728e-10 3 8.848929029152757e-01 8.848929029219548e-01 6.67910e-12 1.58863e-08 * ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054733304511865e+00 -4.054733304372443e+00 1.39422e-10 5.33478e-10 2 -7.913864958647938e-01 -7.913864959100415e-01 4.52477e-11 7.03396e-10 3 -2.390107660420766e+00 -2.390107660438460e+00 1.76947e-11 1.71599e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324845538350359e-01 -3.324845538148538e-01 2.01821e-11 1.94753e-10 2 1.597045341994979e+00 1.597045342084214e+00 8.92346e-11 1.64135e-10 3 1.777266604613430e+00 1.777266604745994e+00 1.32565e-10 6.19102e-09 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581572488514e+00 3.850581572454592e+00 3.39213e-11 4.74956e-09 * 2 -7.256734934620299e-01 -7.256734934054045e-01 5.66254e-11 1.57130e-10 3 3.518504236946685e+00 3.518504237003848e+00 5.71627e-11 1.30153e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895112450568e+00 1.001895112444182e+00 6.38667e-12 1.64386e-10 2 1.117888298120749e+00 1.117888298101185e+00 1.95639e-11 2.62418e-10 3 1.903494243825588e+00 1.903494243823837e+00 1.75082e-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 = ----------------------- = 2.01590e-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 5.116039010088086e-01 6.21692e-12 2.21601e-09 * 2 6.420828067309098e-01 6.420828067193017e-01 1.16080e-11 1.28267e-11 3 5.810982533157560e-01 5.810982533332982e-01 1.75422e-11 1.24847e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.776667284596716e+00 -2.776667284618544e+00 2.18283e-11 2.91695e-10 2 1.205505023216137e+00 1.205505023195484e+00 2.06535e-11 1.32730e-10 3 -5.365642032942235e-01 -5.365642032799215e-01 1.43020e-11 3.17379e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 8.996504953748884e-01 8.996504953776104e-01 2.72204e-12 1.33924e-10 2 1.534310802385899e-01 1.534310802039258e-01 3.46641e-11 5.03063e-09 * 3 -1.129125140669938e+00 -1.129125140669399e+00 5.39346e-13 1.95302e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -8.767974730960142e-01 -8.767974730998875e-01 3.87335e-12 6.79570e-11 2 1.560658216431517e+00 1.560658216459194e+00 2.76767e-11 3.18982e-10 3 -3.267309206494740e+00 -3.267309206591937e+00 9.71969e-11 1.91778e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.746802720201228e+00 1.746802720131944e+00 6.92839e-11 2.15169e-10 2 -1.730018324221674e+00 -1.730018324271791e+00 5.01170e-11 3.92849e-10 3 3.063076645740526e-01 3.063076645746841e-01 6.31550e-13 1.29203e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.442972656262452e-01 4.442972656418382e-01 1.55930e-11 1.20407e-10 2 -1.686127685231534e-01 -1.686127685473862e-01 2.42329e-11 5.06707e-10 3 2.659009567182680e-01 2.659009566985959e-01 1.96721e-11 1.05138e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.527972023938172e-01 -6.527972024109316e-01 1.71144e-11 1.12488e-09 2 8.473477790044242e-01 8.473477790336168e-01 2.91926e-11 3.16585e-09 * 3 6.233244833441817e-02 6.233244832097699e-02 1.34412e-11 1.46127e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.121534534441291e+00 1.121534534442961e+00 1.66978e-12 1.03110e-10 2 -3.110481676125080e+00 -3.110481676110481e+00 1.45981e-11 1.38549e-10 3 3.553008870861379e+00 3.553008870848191e+00 1.31881e-11 2.36144e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -6.735557614106081e-01 -6.735557613988133e-01 1.17948e-11 3.22606e-11 2 2.405915348550920e-01 2.405915348630006e-01 7.90856e-12 1.94303e-11 3 -7.647134583177627e-01 -7.647134583294920e-01 1.17293e-11 1.01649e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -8.854649133425162e-02 -8.854649135047457e-02 1.62230e-11 1.62058e-10 2 -7.864905086187244e-01 -7.864905086133597e-01 5.36471e-12 2.10568e-11 3 6.608002128047052e-01 6.608002128274477e-01 2.27425e-11 4.08719e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.353548566293674e+00 1.353548566345893e+00 5.22185e-11 2.99941e-10 2 1.159164476380508e+00 1.159164476431525e+00 5.10167e-11 1.99047e-10 3 1.332082696447096e+00 1.332082696531906e+00 8.48095e-11 6.64891e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.746879710136674e-02 2.746879719925414e-02 9.78874e-11 2.06563e-10 2 2.063135687705169e-01 2.063135687521382e-01 1.83786e-11 9.14314e-11 3 -4.445444353610840e-01 -4.445444353717950e-01 1.07110e-11 3.07342e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 5.649395884211211e-01 5.649395884139666e-01 7.15450e-12 1.05912e-10 2 3.276519006237608e+00 3.276519006202769e+00 3.48392e-11 1.35367e-10 3 -2.159742919906340e+00 -2.159742919904596e+00 1.74349e-12 6.00067e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.264883530071472e-01 -5.264883530294533e-01 2.23060e-11 2.02206e-10 2 -6.034427838157039e-01 -6.034427837716941e-01 4.40098e-11 3.37795e-11 3 4.566684523420025e-01 4.566684523406114e-01 1.39111e-12 7.64291e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.678699980923721e-01 -8.678699981483082e-01 5.59361e-11 7.54954e-10 2 3.996001146543720e-01 3.996001146365538e-01 1.78181e-11 2.29398e-11 3 -5.841668830391769e-01 -5.841668829945232e-01 4.46536e-11 3.59987e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 9.785360384438631e-01 9.785360384313320e-01 1.25311e-11 7.82452e-10 2 -7.949529245473205e-01 -7.949529245474690e-01 1.48548e-13 7.24079e-10 3 -5.094968969249312e-01 -5.094968968940905e-01 3.08407e-11 1.81436e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.160985775960188e+00 -1.160985775962895e+00 2.70628e-12 1.88617e-10 2 -4.472076466180271e+00 -4.472076466196688e+00 1.64171e-11 3.90592e-10 3 2.816918300982997e+00 2.816918300945503e+00 3.74940e-11 3.52622e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.817431269562362e+00 3.817431269614535e+00 5.21729e-11 2.70812e-10 2 -2.036578039450652e-01 -2.036578040136359e-01 6.85707e-11 1.32593e-10 3 -6.330856280634339e-01 -6.330856280629344e-01 4.99489e-13 5.37084e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.210734355427463e-02 4.210734357767025e-02 2.33956e-11 1.76603e-10 2 7.279847191663439e-01 7.279847192294349e-01 6.30910e-11 3.08925e-10 3 -8.905053705265080e-01 -8.905053705336533e-01 7.14528e-12 2.52861e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.343995547526430e-01 -1.343995547647261e-01 1.20831e-11 1.56361e-10 2 4.992369515686597e-01 4.992369515501215e-01 1.85382e-11 1.40352e-10 3 9.595014297446935e-01 9.595014297285369e-01 1.61566e-11 1.15064e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 5.967542151881766e-01 5.967542152658405e-01 7.76639e-11 1.66135e-10 2 3.869487184397852e-01 3.869487185715916e-01 1.31806e-10 6.70352e-10 3 5.221381339042797e-01 5.221381338792217e-01 2.50580e-11 8.55209e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.058520239833407e+00 1.058520239890559e+00 5.71523e-11 1.90407e-10 2 -2.583441579646411e+00 -2.583441579693828e+00 4.74163e-11 1.68454e-10 3 -1.855988894877149e+00 -1.855988894904120e+00 2.69713e-11 1.18535e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -7.883634761834782e-01 -7.883634761898063e-01 6.32805e-12 5.88729e-11 2 5.642308300369691e-01 5.642308300343966e-01 2.57250e-12 5.83860e-11 3 -6.887576469273048e-01 -6.887576469254780e-01 1.82676e-12 6.57913e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.317827080911732e+00 -1.317827080885536e+00 2.61957e-11 2.81094e-10 2 -2.430374252868254e+00 -2.430374252873887e+00 5.63283e-12 4.80068e-10 3 1.525470626270206e+00 1.525470626252458e+00 1.77482e-11 2.90044e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.255259785626007e+00 -1.255259785614236e+00 1.17715e-11 1.19616e-09 2 1.824414633823128e+00 1.824414633799836e+00 2.32920e-11 2.19288e-10 3 8.708631324093984e-01 8.708631324531387e-01 4.37403e-11 2.10596e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -8.923869927228788e-01 -8.923869927403923e-01 1.75135e-11 8.38111e-10 2 -4.778921020209603e-01 -4.778921020199149e-01 1.04539e-12 2.30343e-10 3 1.216791300143175e+00 1.216791300158011e+00 1.48364e-11 2.65121e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -8.256568625821626e-01 -8.256568625823332e-01 1.70530e-13 2.78522e-10 2 1.134208841390416e+00 1.134208841430685e+00 4.02685e-11 1.77241e-08 * 3 1.189696362165857e+00 1.189696362157590e+00 8.26694e-12 2.33195e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.381839106065959e-01 7.381839105985508e-01 8.04512e-12 2.24403e-11 2 -6.246617281023490e-01 -6.246617281146412e-01 1.22922e-11 6.68149e-11 3 -8.798968160384890e-01 -8.798968160275550e-01 1.09340e-11 1.36885e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -2.137676261833599e+00 -2.137676261804448e+00 2.91509e-11 3.60352e-11 2 2.391275826226706e+00 2.391275826172764e+00 5.39417e-11 6.38770e-10 3 -3.407308265784144e+00 -3.407308265808468e+00 2.43237e-11 8.52570e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.832654733289247e-01 -6.832654733264379e-01 2.48679e-12 1.57588e-10 2 -6.577893417310425e-01 -6.577893418500615e-01 1.19019e-10 4.73338e-10 3 -5.027559320832412e-01 -5.027559320740045e-01 9.23672e-12 2.91792e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.980656919649435e+00 1.980656919637543e+00 1.18925e-11 1.95820e-10 2 2.162517817884431e+00 2.162517818006710e+00 1.22279e-10 4.06620e-10 3 2.634506698608722e+00 2.634506698633437e+00 2.47145e-11 2.71634e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.234919774804137e-01 -2.234919774682068e-01 1.22068e-11 2.95333e-09 * 2 -7.381396847101047e-01 -7.381396846989110e-01 1.11937e-11 9.44905e-11 3 -7.001238413185429e-01 -7.001238412672484e-01 5.12945e-11 4.76027e-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 = ----------------------- = 3.56359e-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 -7.770821146407318e-01 4.15912e-12 1.41811e-11 2 -2.145434236492142e+00 -2.145434236454203e+00 3.79390e-11 1.15218e-10 3 -1.219147660283668e+00 -1.219147660257574e+00 2.60942e-11 1.59786e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.636241094317433e+00 3.636241094234822e+00 8.26113e-11 1.79985e-10 2 1.074857469885114e+00 1.074857469864499e+00 2.06148e-11 5.20802e-10 3 -2.228257291373722e+00 -2.228257291387437e+00 1.37157e-11 2.34474e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.138652862631677e-01 -1.138652862218701e-01 4.12976e-11 8.89104e-11 2 -6.873119535403657e-01 -6.873119535261026e-01 1.42630e-11 2.25243e-10 3 -6.742777466266139e-01 -6.742777466001797e-01 2.64342e-11 8.14206e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.506612504934673e+00 -1.506612504949892e+00 1.52187e-11 8.85593e-10 2 1.530955181990422e+00 1.530955182010477e+00 2.00551e-11 1.46175e-09 3 3.948556160453632e+00 3.948556160464367e+00 1.07350e-11 3.25985e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.579187841579519e+00 -1.579187841582903e+00 3.38329e-12 4.39417e-11 2 -6.589389530744676e-01 -6.589389530760600e-01 1.59239e-12 6.37831e-10 3 7.015361013205593e-01 7.015361013277127e-01 7.15339e-12 1.61649e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 8.618646387066818e-01 8.618646387192278e-01 1.25460e-11 3.20979e-11 2 3.962937916361970e+00 3.962937916375412e+00 1.34421e-11 1.54615e-10 3 -2.432059576516110e+00 -2.432059576538174e+00 2.20641e-11 9.51319e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.086107565765296e-01 -1.086107565717509e-01 4.77871e-12 2.83265e-11 2 -5.397763841896161e+00 -5.397763841894847e+00 1.31362e-12 7.51648e-11 3 -5.734777374350819e-01 -5.734777374110196e-01 2.40623e-11 2.50932e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 6.356505095722774e+00 6.356505095482039e+00 2.40735e-10 8.45963e-10 2 -2.858780716607597e+00 -2.858780716615586e+00 7.98961e-12 1.11322e-09 3 -5.004075855963933e+00 -5.004075855922595e+00 4.13376e-11 1.48989e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.582056086194966e+00 -2.582056086228311e+00 3.33453e-11 2.60195e-10 2 -4.149476779331735e+00 -4.149476779338711e+00 6.97575e-12 6.35803e-10 3 -1.384252042795145e+00 -1.384252042767523e+00 2.76226e-11 9.61637e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.146384362345453e+00 3.146384362340430e+00 5.02265e-12 3.94705e-10 2 2.470070937329279e+00 2.470070937317628e+00 1.16507e-11 1.60316e-10 3 2.771529101437752e-01 2.771529101566523e-01 1.28770e-11 1.26010e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.103168989449422e+00 -3.103168989326251e+00 1.23171e-10 5.18075e-10 2 4.598292235448592e+00 4.598292235271519e+00 1.77073e-10 2.07565e-10 3 -2.237246563549391e+00 -2.237246563561234e+00 1.18425e-11 1.26894e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.027774879111685e+00 -2.027774879275392e+00 1.63708e-10 8.18303e-10 2 5.283888220319611e+00 5.283888220256331e+00 6.32800e-11 4.14722e-10 3 -4.676747210095746e+00 -4.676747210089129e+00 6.61693e-12 7.67537e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.331012781385758e+00 -1.331012781347753e+00 3.80043e-11 5.13686e-10 2 -2.181933955774666e+00 -2.181933955764345e+00 1.03206e-11 1.32911e-10 3 2.012849000260159e-01 2.012848999602979e-01 6.57180e-11 1.02128e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 7.669332976345166e-01 7.669332976159153e-01 1.86012e-11 1.77010e-10 2 1.075699631992757e+00 1.075699631987136e+00 5.62017e-12 1.52375e-10 3 2.317251078277400e-02 2.317251078270539e-02 6.86048e-14 9.91787e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.352493530644656e+00 1.352493530713563e+00 6.89075e-11 6.42776e-10 2 -2.077748060557186e+00 -2.077748060566798e+00 9.61187e-12 5.41378e-09 * 3 8.112285593170016e-01 8.112285593713563e-01 5.43547e-11 2.03939e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.660701156195050e+00 -2.660701156131758e+00 6.32920e-11 4.28887e-10 2 2.040346146940602e+00 2.040346146946251e+00 5.64837e-12 2.26085e-10 3 -1.220240670039468e+00 -1.220240670013248e+00 2.62201e-11 2.08443e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 4.475050969218312e-01 4.475050969450368e-01 2.32057e-11 5.42421e-10 2 2.735062227920784e-01 2.735062227816910e-01 1.03874e-11 3.02697e-10 3 -6.626149565352208e-01 -6.626149565542141e-01 1.89933e-11 1.78271e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.303923749004982e+00 -5.303923748881876e+00 1.23106e-10 2.22637e-09 * 2 -8.945714640385660e-01 -8.945714639383497e-01 1.00216e-10 2.77950e-10 3 5.588066220588081e+00 5.588066220599524e+00 1.14433e-11 8.68655e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.432961245918436e-02 8.432961241702641e-02 4.21579e-11 3.82165e-10 2 8.837118284411182e-01 8.837118284800956e-01 3.89774e-11 4.87237e-10 3 -5.548143882523866e-01 -5.548143882402594e-01 1.21272e-11 6.34020e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.032877908849415e+00 -2.032877908827285e+00 2.21303e-11 4.85876e-10 2 -1.949697898053624e+00 -1.949697898110540e+00 5.69158e-11 7.04563e-10 3 -1.655995996478634e-01 -1.655995996459821e-01 1.88130e-12 1.28407e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 7.003414398293559e-01 7.003414398210878e-01 8.26816e-12 2.13011e-10 2 -7.232710529112771e-01 -7.232710529059939e-01 5.28322e-12 3.02074e-10 3 8.266218747786075e-01 8.266218747536137e-01 2.49938e-11 2.54406e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.638143138995728e-01 6.638143138028842e-01 9.66885e-11 3.40790e-10 2 3.524909280121564e+00 3.524909280110266e+00 1.12981e-11 6.64620e-08 * 3 4.644391244594483e+00 4.644391244582894e+00 1.15890e-11 1.67557e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.828265276349683e-01 -8.828265276190176e-01 1.59507e-11 8.59314e-11 2 8.277091917076671e-01 8.277091917026222e-01 5.04485e-12 1.91333e-10 3 -1.034556026718576e+00 -1.034556026682879e+00 3.56966e-11 6.31869e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.131131676927481e+00 2.131131676900422e+00 2.70592e-11 6.62257e-10 2 -3.643691390663283e+00 -3.643691390610156e+00 5.31268e-11 3.01073e-10 3 1.482643769318353e+00 1.482643769284113e+00 3.42402e-11 2.57869e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.668403252636295e+00 -1.668403252623356e+00 1.29394e-11 5.57698e-11 2 -6.066344409967701e+00 -6.066344409939568e+00 2.81331e-11 4.17433e-10 3 4.374910217312602e+00 4.374910217259075e+00 5.35278e-11 1.48007e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.434842682859992e+00 3.434842682731053e+00 1.28939e-10 8.36494e-10 2 1.938855497612498e+00 1.938855497616155e+00 3.65641e-12 4.99045e-11 3 3.151442776315830e+00 3.151442776289661e+00 2.61688e-11 4.57955e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.310928052638302e+00 -1.310928052649323e+00 1.10205e-11 1.72621e-10 2 3.602723931755395e+00 3.602723931725118e+00 3.02771e-11 4.82259e-11 3 8.392065299968389e-01 8.392065300217912e-01 2.49524e-11 2.96701e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.779010173711905e-01 6.779010173890212e-01 1.78307e-11 2.43823e-09 * 2 -4.031776210324222e-01 -4.031776210304560e-01 1.96620e-12 1.12529e-10 3 -4.229696519616643e-01 -4.229696519527478e-01 8.91642e-12 5.98761e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.714687206472632e+00 2.714687206538184e+00 6.55516e-11 9.78494e-10 2 4.977964330277116e-01 4.977964328751054e-01 1.52606e-10 3.90809e-10 3 -3.084304774544687e+00 -3.084304774570512e+00 2.58251e-11 4.84903e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.696925563868629e-01 8.696925563610233e-01 2.58397e-11 7.96543e-11 2 1.681737232891985e+00 1.681737232879182e+00 1.28031e-11 1.43004e-09 3 -1.768372862860207e+00 -1.768372862804413e+00 5.57938e-11 1.74360e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -7.001561209119727e-01 -7.001561209145314e-01 2.55873e-12 4.06955e-10 2 -2.135464285500150e+00 -2.135464285507162e+00 7.01261e-12 1.14981e-10 3 1.327497814815031e+00 1.327497814855219e+00 4.01874e-11 1.87100e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.554796144963376e-01 -1.554796144735311e-01 2.28064e-11 7.01946e-10 2 7.056092608229795e-01 7.056092608389568e-01 1.59773e-11 6.67566e-11 3 1.145303025435900e+00 1.145303025441858e+00 5.95857e-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 = ----------------------- = 4.99919e-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 2.646877559487169e-01 6.32078e-12 4.14284e-11 2 6.270129606921853e-01 6.270129606877588e-01 4.42646e-12 8.33535e-11 3 5.500421838847692e-01 5.500421838878444e-01 3.07521e-12 1.99377e-09 * ----------------------------------------------------------------------------------------------------- 2 Cr 1 -2.454907237829044e+00 -2.454907237847240e+00 1.81961e-11 3.97957e-11 2 -3.828684760062350e-01 -3.828684760100765e-01 3.84148e-12 1.44645e-10 3 -2.635776710828133e+00 -2.635776710838953e+00 1.08207e-11 7.29878e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 5.853454185838808e-01 5.853454185920413e-01 8.16047e-12 3.47067e-09 * 2 -4.219567073699109e-01 -4.219567073953311e-01 2.54202e-11 9.19954e-11 3 1.110229295914932e+00 1.110229295896148e+00 1.87839e-11 7.85072e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 2.006038136627143e-01 2.006038137095240e-01 4.68096e-11 2.20054e-10 2 6.259006741376588e-01 6.259006741159322e-01 2.17266e-11 9.27932e-11 3 -1.078325232136027e+00 -1.078325232125224e+00 1.08036e-11 1.15643e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 6.697192257898010e-04 6.697192359890440e-04 1.01992e-11 2.50097e-09 * 2 3.607863029721342e-01 3.607863029787692e-01 6.63503e-12 2.50523e-09 * 3 3.939456707936239e-01 3.939456707849050e-01 8.71891e-12 3.79191e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -3.995696173986878e-01 -3.995696174062631e-01 7.57533e-12 1.72960e-10 2 -2.623150481913802e-01 -2.623150481828285e-01 8.55171e-12 4.68934e-10 3 5.324765126725818e-01 5.324765126306005e-01 4.19813e-11 5.66081e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -8.359534868123404e-01 -8.359534867844008e-01 2.79395e-11 3.16185e-09 * 2 6.191301511933961e-01 6.191301512004252e-01 7.02916e-12 4.71791e-10 3 8.540765694788850e-02 8.540765694496755e-02 2.92096e-12 1.70237e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.344271809771252e+00 3.344271809759274e+00 1.19780e-11 3.26305e-10 2 -1.089747193317868e+00 -1.089747193307460e+00 1.04075e-11 1.89760e-09 * 3 1.702497812090733e+00 1.702497812067416e+00 2.33169e-11 3.24743e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 5.843743749706874e-01 5.843743749728757e-01 2.18825e-12 8.87806e-11 2 -4.336852483215699e-01 -4.336852483355928e-01 1.40229e-11 6.44369e-09 * 3 1.009164324963343e+00 1.009164324955552e+00 7.79088e-12 2.15954e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.303618414688866e-01 3.303618414145164e-01 5.43702e-11 2.49822e-10 2 -5.394024023779213e-01 -5.394024023567350e-01 2.11863e-11 3.40382e-10 3 9.760912590573859e-01 9.760912590835169e-01 2.61310e-11 4.43344e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -2.158082073252066e+00 -2.158082073247497e+00 4.56923e-12 5.04390e-10 2 2.394541568007016e+00 2.394541568022526e+00 1.55098e-11 4.56391e-10 3 -1.338822771639648e+00 -1.338822771652401e+00 1.27527e-11 1.39401e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.087045105185789e-01 5.087045105055046e-01 1.30743e-11 6.99038e-10 2 -6.606020091650440e-01 -6.606020091585946e-01 6.44940e-12 5.05365e-11 3 2.679387080852350e-01 2.679387080725907e-01 1.26443e-11 3.60324e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 9.897107911137212e-01 9.897107910806697e-01 3.30515e-11 6.11581e-10 2 8.183420926785088e-01 8.183420926196627e-01 5.88460e-11 1.92443e-10 3 3.540829237615460e-01 3.540829237683993e-01 6.85324e-12 1.17023e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.888295274521865e-01 -4.888295274536443e-01 1.45783e-12 3.82261e-11 2 -6.204006055377875e-01 -6.204006055461463e-01 8.35876e-12 4.71969e-11 3 8.866778365015388e-01 8.866778364960328e-01 5.50593e-12 1.73790e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.147022733661318e+00 -1.147022733683515e+00 2.21967e-11 5.44049e-09 * 2 7.860609340573240e-01 7.860609341584464e-01 1.01122e-10 2.80571e-10 3 -1.038929740533741e+00 -1.038929740585862e+00 5.21214e-11 2.80011e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.707020474276683e+00 -1.707020474302777e+00 2.60942e-11 3.89495e-11 2 -9.042290992558570e-01 -9.042290992637639e-01 7.90690e-12 5.41304e-09 * 3 -2.453185013345764e+00 -2.453185013295735e+00 5.00289e-11 3.04422e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 7.626095288035144e-01 7.626095287894150e-01 1.40994e-11 3.00760e-10 2 2.057526140727696e-01 2.057526140927002e-01 1.99306e-11 1.02494e-10 3 7.251698701275536e-01 7.251698702346380e-01 1.07084e-10 4.74828e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.149908696164868e+00 -2.149908696150943e+00 1.39257e-11 4.83587e-11 2 -2.264872758482483e+00 -2.264872758531044e+00 4.85607e-11 4.54773e-10 3 1.699434851280004e+00 1.699434851256858e+00 2.31457e-11 1.80148e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -3.109932363447633e-01 -3.109932363673760e-01 2.26127e-11 1.91461e-10 2 7.231926403393876e-01 7.231926403544449e-01 1.50573e-11 2.28662e-10 3 -3.626977821436803e-01 -3.626977821066024e-01 3.70779e-11 3.35964e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 8.705224464593143e-01 8.705224464643330e-01 5.01865e-12 6.36778e-11 2 -8.769859372260708e-02 -8.769859372658871e-02 3.98163e-12 1.30118e-09 3 -7.183529009981984e-01 -7.183529009637319e-01 3.44664e-11 3.50662e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 5.762724353735177e-01 5.762724353736118e-01 9.41469e-14 1.06655e-10 2 1.323989176092911e+00 1.323989176073310e+00 1.96012e-11 2.69923e-10 3 -6.518531096490441e-01 -6.518531096532274e-01 4.18332e-12 9.58678e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -2.916427046591643e-01 -2.916427046457041e-01 1.34602e-11 1.48083e-10 2 -2.454298095776517e+00 -2.454298095737932e+00 3.85842e-11 1.29911e-10 3 -1.451951696492359e+00 -1.451951696487471e+00 4.88765e-12 1.09273e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -3.669139277765222e-01 -3.669139276720826e-01 1.04440e-10 1.13270e-10 2 -4.461056562561476e-02 -4.461056564783763e-02 2.22229e-11 2.08112e-10 3 -3.147867940394947e-01 -3.147867940352675e-01 4.22717e-12 9.22591e-11 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -4.803012246257160e-01 -4.803012245330728e-01 9.26431e-11 2.84250e-09 * 2 -7.475860329400771e-02 -7.475860328470021e-02 9.30750e-12 5.42578e-09 * 3 -8.967781931501269e-01 -8.967781931300328e-01 2.00940e-11 1.76844e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.407209638898482e-02 7.407209640452024e-02 1.55354e-11 2.83744e-10 2 -1.142555423986158e+00 -1.142555423986488e+00 3.30180e-13 2.63843e-10 3 -5.646117559727022e-01 -5.646117559620469e-01 1.06553e-11 1.29381e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.282214065311499e+00 1.282214065333095e+00 2.15958e-11 3.15113e-10 2 1.036132090154730e+00 1.036132090233878e+00 7.91480e-11 3.37649e-10 3 -6.033480553349230e-01 -6.033480552743029e-01 6.06201e-11 6.89753e-09 * ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.346106471483510e-01 -3.346106471200581e-01 2.82929e-11 4.09603e-10 2 -9.796564214919644e-01 -9.796564213316257e-01 1.60339e-10 2.39750e-10 3 -4.488107285288311e-01 -4.488107285448449e-01 1.60139e-11 1.87524e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.420796991907953e-01 -1.420796992046197e-01 1.38244e-11 4.09475e-10 2 1.275976335251656e-01 1.275976335190790e-01 6.08658e-12 5.88086e-11 3 6.210387657834950e-01 6.210387658001255e-01 1.66305e-11 3.86109e-09 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.713907909767149e+00 1.713907909763936e+00 3.21299e-12 2.49722e-10 2 1.853519965932618e+00 1.853519965928786e+00 3.83227e-12 3.04236e-10 3 1.242341093743521e+00 1.242341093691081e+00 5.24401e-11 2.76334e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 1.436855023241822e+00 1.436855023204811e+00 3.70115e-11 2.05565e-10 2 -4.198005133736305e-01 -4.198005133646251e-01 9.00541e-12 9.92461e-11 3 2.125923716705906e+00 2.125923716715988e+00 1.00813e-11 1.92607e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.651015038925601e-01 -5.651015038964998e-01 3.93974e-12 3.51473e-10 2 1.791259986467608e+00 1.791259986405380e+00 6.22280e-11 1.70002e-10 3 1.403672274394901e+00 1.403672274400507e+00 5.60640e-12 2.71273e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 3.077532498813566e-01 3.077532499518936e-01 7.05370e-11 9.97148e-10 2 -5.097610250268553e-01 -5.097610250271147e-01 2.59459e-13 2.66994e-10 3 -1.127904271916286e+00 -1.127904271914042e+00 2.24443e-12 2.61658e-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 = ----------------------- = 4.98153e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.56359e-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 3.56359e-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.