!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CrMn__MO_671124822359_000 Supported species : Cr Mn 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 5.852947722944563e-01 5.852947722753004e-01 1.91559e-11 5.43586e-10 2 3.008078523733292e-01 3.008078523540963e-01 1.92329e-11 1.38245e-11 3 3.908209275199029e-01 3.908209274529018e-01 6.70011e-11 7.00192e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.069760689195209e-01 -9.069760689285841e-01 9.06319e-12 1.21568e-10 2 2.004667921820985e-01 2.004667922071362e-01 2.50377e-11 1.08562e-10 3 8.719657843183702e-01 8.719657843049263e-01 1.34439e-11 7.05671e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783614804033665e-01 -1.783614805473201e-01 1.43954e-10 6.97574e-10 2 1.058170078178714e+00 1.058170078176468e+00 2.24576e-12 1.02236e-09 3 3.766226052393493e-01 3.766226052928777e-01 5.35283e-11 6.43183e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035022192315200e+00 1.035022192284741e+00 3.04596e-11 1.34007e-09 2 -2.816460346990436e-01 -2.816460346762629e-01 2.27807e-11 1.76030e-11 3 -5.313292266175000e-02 -5.313292267604264e-02 1.42926e-11 1.15269e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203568046303307e-01 5.203568046292406e-01 1.09013e-12 4.64697e-11 2 1.215878219454948e-01 1.215878219422862e-01 3.20863e-12 1.29422e-10 3 -2.294039971166973e-01 -2.294039971302748e-01 1.35775e-11 1.07040e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013442997542e-01 -7.207013443154733e-01 1.57191e-11 2.09900e-10 2 6.977719054074544e-01 6.977719053883182e-01 1.91361e-11 1.73175e-10 3 5.569511958516120e-01 5.569511958077611e-01 4.38509e-11 3.08036e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272624154131e+00 2.406272624167151e+00 1.30198e-11 5.93992e-11 2 -4.023963558204275e+00 -4.023963558165105e+00 3.91704e-11 1.06692e-10 3 -4.675014922535632e+00 -4.675014922536179e+00 5.47118e-13 3.22255e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112169302923256e+00 -2.112169302867844e+00 5.54112e-11 3.66498e-11 2 -4.211021399504699e-01 -4.211021399487311e-01 1.73872e-12 7.15619e-11 3 -1.476232197972814e+00 -1.476232197880156e+00 9.26588e-11 1.88128e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294306230721114e+00 -1.294306230726582e+00 5.46785e-12 2.71032e-10 2 -2.214008639843424e+00 -2.214008639846644e+00 3.22009e-12 1.04390e-10 3 -2.068971267427018e-01 -2.068971267175826e-01 2.51192e-11 4.13207e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247042085251e-01 2.919247042248803e-01 1.63551e-11 7.61021e-11 2 2.018933868542343e+00 2.018933868528926e+00 1.34164e-11 4.48663e-11 3 -1.171508928486331e+00 -1.171508928491531e+00 5.19984e-12 1.13333e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728215526913e+00 -1.057728215507325e+00 1.95877e-11 1.38124e-10 2 6.818484453980049e-02 6.818484456244756e-02 2.26471e-11 1.86371e-10 3 8.518832928043794e-01 8.518832927577529e-01 4.66265e-11 3.76174e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990022255977871e-01 4.990022256096846e-01 1.18975e-11 3.82945e-10 2 3.068515051913381e-01 3.068515052075971e-01 1.62590e-11 3.84189e-11 3 4.962043846206114e-01 4.962043846204965e-01 1.14908e-13 1.10474e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433260918371e+00 -1.721433260933490e+00 1.51188e-11 7.20613e-10 2 -2.238938376693627e+00 -2.238938376694016e+00 3.88578e-13 4.04916e-11 3 -3.389651960080418e+00 -3.389651960074350e+00 6.06803e-12 2.32024e-09 * ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855540731600e-01 5.496855540597921e-01 1.33679e-11 2.19151e-10 2 1.038241233191927e+00 1.038241233182236e+00 9.69114e-12 2.25217e-10 3 -4.066077395593009e-01 -4.066077395532552e-01 6.04561e-12 4.32490e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090528866392e+00 2.954090528933144e+00 6.67524e-11 2.04806e-10 2 -2.922357041055858e+00 -2.922357041099402e+00 4.35434e-11 6.05608e-10 3 3.902160755727536e-01 3.902160755315013e-01 4.12523e-11 3.87425e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692478096282699e-01 6.692478095988182e-01 2.94517e-11 5.15216e-10 2 1.757211024587613e+00 1.757211024512662e+00 7.49505e-11 1.59042e-10 3 1.748653201147509e+00 1.748653201173456e+00 2.59477e-11 1.80100e-09 * ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.532331043290737e-01 4.532331043248340e-01 4.23961e-12 3.51868e-10 2 6.729908537229666e-01 6.729908536776914e-01 4.52752e-11 7.78910e-10 3 2.501681644614684e-01 2.501681644952249e-01 3.37566e-11 6.49220e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.998838686674346e-02 2.998838685980959e-02 6.93388e-12 3.40384e-10 2 8.534043496213428e-01 8.534043494244793e-01 1.96864e-10 5.17101e-10 3 -1.231975791947580e+00 -1.231975791935402e+00 1.21771e-11 2.78173e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597473091351945e-01 -5.597473091540344e-01 1.88398e-11 2.45501e-10 2 3.682388729005811e-02 3.682388734277182e-02 5.27137e-11 4.77831e-10 3 7.660837634792779e-02 7.660837636063104e-02 1.27033e-11 1.02839e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483166329791335e-01 7.483166329694534e-01 9.68015e-12 9.17102e-10 2 -6.145939597945120e-02 -6.145939594227994e-02 3.71713e-11 1.18282e-10 3 -8.101672064000640e-01 -8.101672063903361e-01 9.72789e-12 2.51975e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091605262652620e+00 -2.091605262632574e+00 2.00457e-11 8.00577e-11 2 -1.860460004759038e-02 -1.860460005016737e-02 2.57699e-12 2.04301e-10 3 3.016867322639484e+00 3.016867322750691e+00 1.11207e-10 3.74424e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110506654068e+00 1.133110506621160e+00 3.29081e-11 1.05193e-10 2 2.799882339001482e+00 2.799882338991619e+00 9.86233e-12 2.55884e-10 3 3.050255399632027e+00 3.050255399635989e+00 3.96216e-12 4.26663e-11 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.115846125826982e-01 -8.115846125923956e-01 9.69735e-12 1.09155e-10 2 6.194649929785659e-01 6.194649929723250e-01 6.24090e-12 2.74450e-11 3 -7.751646051501430e-01 -7.751646051859534e-01 3.58105e-11 1.75563e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183941186012e-01 7.331183941413166e-01 2.27154e-11 6.00652e-10 2 -3.287164997125777e-01 -3.287164997472400e-01 3.46624e-11 5.51338e-10 3 -8.095002067358655e-01 -8.095002067622984e-01 2.64329e-11 1.31955e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037489248560385e+00 -1.037489248578321e+00 1.79359e-11 5.03020e-10 2 -2.482120949291640e+00 -2.482120949266371e+00 2.52687e-11 1.18549e-10 3 -1.007569178572335e+00 -1.007569178557449e+00 1.48868e-11 6.50500e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594579814360922e-01 -4.594579814248736e-01 1.12186e-11 4.04855e-10 2 1.390343797946896e+00 1.390343798061197e+00 1.14300e-10 5.17144e-10 3 -2.165159025278866e+00 -2.165159025303712e+00 2.48455e-11 1.69685e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183754936904e+00 2.478183754995831e+00 5.89271e-11 1.36551e-10 2 -3.052020262384941e+00 -3.052020262571022e+00 1.86080e-10 3.28359e-10 3 6.367151625929455e-01 6.367151625924629e-01 4.82614e-13 2.28390e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547200185870e+00 -2.600547200199282e+00 1.34119e-11 8.70419e-11 2 2.905925167044840e+00 2.905925167052815e+00 7.97495e-12 2.84818e-10 3 8.848929892579833e-01 8.848929892210879e-01 3.68954e-11 7.70433e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054732767038995e+00 -4.054732766994730e+00 4.42659e-11 1.65126e-10 2 -7.913861582435600e-01 -7.913861581525358e-01 9.10242e-11 2.23921e-09 * 3 -2.390105639132635e+00 -2.390105639178803e+00 4.61680e-11 2.65736e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324842905978617e-01 -3.324842905956121e-01 2.24964e-12 6.50299e-10 2 1.597046626586477e+00 1.597046626620772e+00 3.42950e-11 1.67684e-08 * 3 1.777268102365261e+00 1.777268102369874e+00 4.61320e-12 4.57266e-08 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581531835000e+00 3.850581531823424e+00 1.15765e-11 2.72215e-09 * 2 -7.256736560825050e-01 -7.256736560590479e-01 2.34571e-11 1.33297e-10 3 3.518504065226748e+00 3.518504065243634e+00 1.68860e-11 1.02584e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895048414235e+00 1.001895048436962e+00 2.27267e-11 1.17939e-10 2 1.117888371856224e+00 1.117888371951853e+00 9.56284e-11 2.39613e-09 * 3 1.903494398774804e+00 1.903494398759974e+00 1.48301e-11 4.76503e-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 = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 1.43151e-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 = Mn | a0 = 3.685784339904785 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.654439929315306e-01 2.654439929338316e-01 2.30099e-12 5.17604e-11 2 4.125845187062041e-01 4.125845187268566e-01 2.06525e-11 2.40892e-10 3 3.480401355016862e-01 3.480401355283842e-01 2.66980e-11 4.89904e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -9.106194839292432e-01 -9.106194839454214e-01 1.61782e-11 1.69778e-10 2 3.012597150408043e-01 3.012597150568038e-01 1.59994e-11 4.29773e-09 * 3 1.415041665343897e-01 1.415041665332857e-01 1.10398e-12 7.54400e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.446092385189752e-01 1.446092385193492e-01 3.74034e-13 4.06196e-09 * 2 5.450198950988755e-02 5.450198950571188e-02 4.17567e-12 6.05530e-10 3 1.857249560903013e-01 1.857249560969939e-01 6.69259e-12 1.23346e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -8.461089399763916e-02 -8.461089402428078e-02 2.66416e-11 8.46199e-11 2 8.948130101544519e-01 8.948130101515128e-01 2.93909e-12 7.91457e-11 3 -1.964990996415368e+00 -1.964990996463666e+00 4.82976e-11 4.72467e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 9.090218955172781e-01 9.090218955577709e-01 4.04928e-11 9.82703e-12 2 -2.857621619121387e-01 -2.857621619203046e-01 8.16591e-12 4.40283e-11 3 1.852919079128837e-01 1.852919079161180e-01 3.23433e-12 2.37874e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -2.462250037692283e-01 -2.462250037543581e-01 1.48702e-11 5.47326e-09 * 2 8.220197919426017e-02 8.220197919079672e-02 3.46345e-12 1.09884e-10 3 2.343465410264911e-01 2.343465410165140e-01 9.97710e-12 2.88548e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -4.310183864068278e-01 -4.310183864221717e-01 1.53439e-11 1.55578e-10 2 3.322961848376220e-01 3.322961848450048e-01 7.38282e-12 2.39974e-09 * 3 1.536092523622198e-02 1.536092523033537e-02 5.88661e-12 2.06498e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.502098572683320e-01 4.502098573118167e-01 4.34848e-11 3.31264e-11 2 -1.257191776285690e+00 -1.257191776257699e+00 2.79907e-11 6.10485e-10 3 1.100514660254440e+00 1.100514660304309e+00 4.98688e-11 7.72209e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -6.003082065121075e-01 -6.003082065111036e-01 1.00386e-12 6.85525e-11 2 -9.935988350373919e-02 -9.935988351253952e-02 8.80034e-12 8.99548e-11 3 -8.981471092830829e-01 -8.981471092997183e-01 1.66354e-11 9.45831e-09 * ----------------------------------------------------------------------------------------------------- 10 Mn 1 3.567365058956280e-01 3.567365059106996e-01 1.50716e-11 1.07081e-10 2 -3.751888188697362e-01 -3.751888188715286e-01 1.79240e-12 7.67168e-11 3 9.280994332633107e-02 9.280994331032161e-02 1.60095e-11 1.15877e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 1.340320827475891e+00 1.340320827465757e+00 1.01339e-11 4.90373e-10 2 -4.821513049994241e-01 -4.821513049626301e-01 3.67940e-11 3.79317e-10 3 5.321540433606977e-01 5.321540433554176e-01 5.28011e-12 2.98800e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -6.594902438952690e-01 -6.594902438795709e-01 1.56981e-11 1.44203e-10 2 1.003915148130990e+00 1.003915148135146e+00 4.15623e-12 2.25616e-10 3 4.261016654075526e-01 4.261016655388157e-01 1.31263e-10 4.80593e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.713279180969805e-01 3.713279181402586e-01 4.32782e-11 7.96580e-10 2 1.322498193386142e+00 1.322498193388443e+00 2.30083e-12 7.52993e-11 3 -3.677359586857388e-01 -3.677359586968427e-01 1.11039e-11 3.73707e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.782474673448949e-01 -2.782474673400521e-01 4.84279e-12 7.67865e-10 2 -4.573507522134652e-01 -4.573507522392612e-01 2.57960e-11 2.08955e-10 3 3.037695451432156e-01 3.037695451546894e-01 1.14738e-11 4.12917e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -6.743773578108196e-01 -6.743773578160212e-01 5.20151e-12 2.86738e-10 2 3.950200963763869e-01 3.950200963705821e-01 5.80486e-12 1.96861e-09 3 -3.589329253686188e-01 -3.589329253520084e-01 1.66104e-11 1.77790e-09 ----------------------------------------------------------------------------------------------------- 16 Mn 1 2.505635236658459e-01 2.505635237433135e-01 7.74676e-11 5.55645e-10 2 -7.016819657101172e-01 -7.016819657222115e-01 1.20943e-11 1.79020e-09 3 -2.716260198946572e-01 -2.716260199312021e-01 3.65449e-11 4.65527e-11 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.505674194872115e-01 -1.505674194711293e-01 1.60822e-11 2.51650e-10 2 -1.648890036543258e+00 -1.648890036551941e+00 8.68261e-12 7.19915e-11 3 1.164075274639857e+00 1.164075274652999e+00 1.31410e-11 3.28752e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 2.031463222246819e+00 2.031463222259026e+00 1.22071e-11 4.53882e-09 * 2 -6.428453030117647e-01 -6.428453029787204e-01 3.30442e-11 1.16509e-10 3 -4.468711612381207e-01 -4.468711612444201e-01 6.29935e-12 2.33297e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 6.828880234289944e-02 6.828880232819343e-02 1.47060e-11 1.48786e-10 2 3.555916813026888e-01 3.555916813154955e-01 1.28068e-11 2.04601e-10 3 -4.561924811936399e-01 -4.561924812062849e-01 1.26449e-11 1.51922e-09 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.374684957761712e-01 -4.374684957812864e-01 5.11519e-12 1.60231e-10 2 3.635746312863224e-03 3.635746276681562e-03 3.61817e-11 2.05228e-10 3 7.139708166658669e-01 7.139708166709873e-01 5.12035e-12 5.57119e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.882189024141449e-01 2.882189023093232e-01 1.04822e-10 4.29840e-10 2 3.810934659960344e-01 3.810934659807768e-01 1.52576e-11 1.88384e-10 3 3.267346841644734e-01 3.267346841279686e-01 3.65048e-11 1.10872e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 4.556475433016729e-01 4.556475432957737e-01 5.89917e-12 9.68960e-10 2 -1.424331499647546e+00 -1.424331499660713e+00 1.31670e-11 4.42206e-09 * 3 -7.680480210191084e-01 -7.680480210574945e-01 3.83861e-11 7.45020e-09 * ----------------------------------------------------------------------------------------------------- 23 Mn 1 -5.282823940075347e-01 -5.282823940042768e-01 3.25795e-12 1.90814e-11 2 5.372279253142361e-01 5.372279253071262e-01 7.10998e-12 1.19073e-11 3 -5.231092724518429e-01 -5.231092724420812e-01 9.76175e-12 5.51840e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 -5.304268778135979e-01 -5.304268776497281e-01 1.63870e-10 2.02928e-10 2 -1.343655643388417e+00 -1.343655643403577e+00 1.51601e-11 2.37682e-10 3 5.432625114731021e-01 5.432625114629565e-01 1.01457e-11 7.13121e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -4.318214500527096e-01 -4.318214501183070e-01 6.55975e-11 4.57324e-10 2 1.102107137247635e+00 1.102107137324790e+00 7.71547e-11 2.01487e-10 3 5.024389097625507e-01 5.024389097870888e-01 2.45381e-11 3.04391e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -5.480602797851289e-01 -5.480602798066055e-01 2.14766e-11 5.39758e-10 2 -4.505463281560150e-01 -4.505463281813811e-01 2.53662e-11 1.41768e-10 3 2.043639702703910e-01 2.043639703789548e-01 1.08564e-10 4.42124e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -6.752107517855842e-01 -6.752107517292177e-01 5.63665e-11 5.87274e-10 2 8.302223205678284e-01 8.302223205482629e-01 1.95655e-11 9.11549e-11 3 4.886331183624020e-01 4.886331183391526e-01 2.32495e-11 1.47468e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 6.581973939348967e-01 6.581973938938860e-01 4.10108e-11 5.80629e-11 2 -5.097173040604608e-01 -5.097173040629419e-01 2.48113e-12 4.02464e-11 3 -5.829022361361514e-01 -5.829022361668131e-01 3.06617e-11 7.70652e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -5.296026014854500e-01 -5.296026015511840e-01 6.57340e-11 2.33775e-10 2 1.682673993301153e+00 1.682673993307811e+00 6.65779e-12 8.07015e-09 * 3 -1.062150034690558e+00 -1.062150034642046e+00 4.85121e-11 1.11951e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -4.762924030569022e-01 -4.762924030663287e-01 9.42646e-12 2.29389e-10 2 -4.020064451251631e-01 -4.020064451266533e-01 1.49020e-12 1.89968e-09 3 -1.005947933667710e-01 -1.005947933731784e-01 6.40743e-12 1.05556e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 2.832819126280721e-01 2.832819126282788e-01 2.06668e-13 5.14203e-10 2 7.183087627259583e-01 7.183087627703012e-01 4.43429e-11 1.01058e-09 3 4.989459392807401e-01 4.989459392841734e-01 3.43325e-12 1.08541e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 3.192981806773532e-01 3.192981806475408e-01 2.98124e-11 2.68033e-11 2 -3.292726446782106e-01 -3.292726446826997e-01 4.48908e-12 7.43852e-11 3 -2.067427046699353e-01 -2.067427046694010e-01 5.34295e-13 1.01468e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 9.95165e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cr Mn | a0 = 3.6708969189203344 | (Configuration in file "config-CrMn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -1.699481354461242e-03 -1.699481353977850e-03 4.83392e-13 9.40684e-11 2 9.706373090017827e-02 9.706373089555712e-02 4.62115e-12 2.56308e-11 3 -2.150221607817781e-01 -2.150221607731532e-01 8.62493e-12 7.01842e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 4.742265782598348e+00 4.742265782591111e+00 7.23688e-12 3.48502e-10 2 2.304159103066466e-01 2.304159103035713e-01 3.07529e-12 4.68580e-11 3 -5.226200598330087e+00 -5.226200598296430e+00 3.36575e-11 3.16398e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 6.767285319008388e-01 6.767285319024114e-01 1.57263e-12 9.27023e-11 2 -9.459863112384306e-03 -9.459863120230318e-03 7.84601e-12 6.00670e-11 3 3.024582227600582e-01 3.024582227410069e-01 1.90514e-11 1.86866e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -4.972233472982972e+00 -4.972233472967813e+00 1.51594e-11 6.89591e-11 2 5.681428201048970e-01 5.681428200761157e-01 2.87813e-11 4.50563e-11 3 5.732149983518794e+00 5.732149983461593e+00 5.72014e-11 7.64818e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.751809411694425e-01 5.751809411772328e-01 7.79032e-12 2.22033e-10 2 5.112259462950558e-01 5.112259462893906e-01 5.66525e-12 5.32998e-10 3 8.792018707507782e-01 8.792018707361241e-01 1.46541e-11 9.30939e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -8.176059188814861e-01 -8.176059188702467e-01 1.12395e-11 8.24458e-11 2 6.602360614684413e-02 6.602360614579476e-02 1.04937e-12 2.07699e-06 * 3 4.633621819891131e-01 4.633621819941665e-01 5.05340e-12 5.86404e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -3.796444371717951e-01 -3.796444371792407e-01 7.44566e-12 1.29728e-10 2 4.346030713907163e-01 4.346030714027250e-01 1.20087e-11 7.44246e-11 3 9.189950064786209e-02 9.189950064808163e-02 2.19533e-13 1.16690e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.896339056062059e+00 -1.896339056064252e+00 2.19313e-12 1.44258e-11 2 -9.580157389700790e-01 -9.580157389621127e-01 7.96629e-12 2.04289e-10 3 -7.430131107643407e-01 -7.430131107983032e-01 3.39625e-11 1.04278e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.760154053907533e-01 2.760154053707818e-01 1.99715e-11 1.95461e-11 2 1.689000311526306e-01 1.689000311514179e-01 1.21264e-12 6.34103e-11 3 2.279393113695681e-01 2.279393113738488e-01 4.28066e-12 7.70421e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -1.695425935541072e+00 -1.695425935513040e+00 2.80325e-11 2.32099e-10 2 1.284356385637967e+00 1.284356385636819e+00 1.14841e-12 2.15707e-10 3 3.239376020364316e-01 3.239376020450573e-01 8.62566e-12 5.98183e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 8.415866661350571e-01 8.415866661200284e-01 1.50286e-11 1.09433e-10 2 -8.007576031591679e-01 -8.007576031111003e-01 4.80675e-11 3.38496e-10 3 -5.548841303272499e-01 -5.548841302837492e-01 4.35008e-11 6.57303e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -4.408959240077591e-01 -4.408959240172823e-01 9.52327e-12 1.09455e-09 2 2.843564141342105e-01 2.843564141633226e-01 2.91120e-11 2.97636e-11 3 3.385440568335037e-02 3.385440568084710e-02 2.50326e-12 5.23491e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 2.245466413265762e+00 2.245466413244386e+00 2.13753e-11 5.06937e-11 2 -1.359914499581037e+00 -1.359914499610964e+00 2.99267e-11 2.55178e-10 3 5.752979107762287e-01 5.752979107783919e-01 2.16316e-12 6.49198e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -7.801416921929648e-01 -7.801416921887074e-01 4.25737e-12 4.86757e-10 2 -6.874343505643058e-01 -6.874343505450135e-01 1.92923e-11 2.99586e-11 3 6.383317843462143e-01 6.383317843064942e-01 3.97201e-11 2.57360e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 8.658220370133216e-01 8.658220370133991e-01 7.74936e-14 2.35796e-11 2 1.580085966602900e+00 1.580085966583703e+00 1.91969e-11 8.69632e-10 3 -4.238653270588070e-01 -4.238653270674317e-01 8.62477e-12 4.23040e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -7.680338754018152e-01 -7.680338753991127e-01 2.70250e-12 8.83663e-11 2 -7.892830466546599e-01 -7.892830466547089e-01 4.90719e-14 2.18882e-10 3 -1.306172957654088e+00 -1.306172957663164e+00 9.07630e-12 1.58239e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.627222931251450e-01 4.627222931318331e-01 6.68815e-12 1.22174e-10 2 3.436110600936865e-01 3.436110600790970e-01 1.45895e-11 7.05677e-10 3 5.644334851541992e-01 5.644334851541474e-01 5.18474e-14 2.66791e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -9.564502863928586e-01 -9.564502863978868e-01 5.02820e-12 1.53431e-10 2 -1.412737978595001e+00 -1.412737978567998e+00 2.70035e-11 2.97979e-11 3 -1.404601880415644e+00 -1.404601880419448e+00 3.80340e-12 1.78241e-09 * ----------------------------------------------------------------------------------------------------- 19 Mn 1 -7.032351701152573e-01 -7.032351701206065e-01 5.34928e-12 7.50650e-11 2 -2.609160086672918e-01 -2.609160086668464e-01 4.45421e-13 1.15816e-09 * 3 -8.557279518560335e-02 -8.557279518271899e-02 2.88436e-12 8.12291e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 5.758121695906658e-01 5.758121695836980e-01 6.96787e-12 1.04261e-10 2 2.945664609959628e-02 2.945664616195604e-02 6.23598e-11 3.32010e-11 3 -8.739052981639012e-01 -8.739052981512220e-01 1.26792e-11 4.35945e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 2.059459655369175e-01 2.059459655543108e-01 1.73933e-11 2.04733e-10 2 4.928325197511662e-01 4.928325197871904e-01 3.60243e-11 8.20676e-10 3 3.021459298283793e-01 3.021459298131413e-01 1.52381e-11 2.03979e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.154091760519964e-01 -2.154091760177653e-01 3.42312e-11 1.27316e-10 2 -6.679912010873432e-01 -6.679912010741076e-01 1.32356e-11 4.79810e-11 3 8.659007545005812e-01 8.659007544401164e-01 6.04649e-11 5.27593e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.941108969065943e-01 -4.941108969087587e-01 2.16438e-12 1.02479e-09 2 6.703657927165123e-01 6.703657927147024e-01 1.80989e-12 3.10905e-10 3 -8.725141684149293e-01 -8.725141684111574e-01 3.77198e-12 4.73263e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.186685970126192e+00 1.186685970153279e+00 2.70863e-11 2.01091e-10 2 -1.374789703234532e+00 -1.374789703228555e+00 5.97766e-12 1.03408e-06 * 3 4.116690739727182e-01 4.116690739788705e-01 6.15236e-12 1.10383e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.274657601072716e-01 3.274657600776126e-01 2.96590e-11 3.71698e-11 2 1.791722898418286e-01 1.791722898098295e-01 3.19991e-11 1.29593e-10 3 4.591643921125654e-01 4.591643920730863e-01 3.94791e-11 2.54645e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 2.867030735058375e-01 2.867030735812670e-01 7.54294e-11 5.66899e-10 2 -1.067364420511256e-01 -1.067364420876478e-01 3.65222e-11 2.94383e-10 3 3.642924413375549e-01 3.642924413575433e-01 1.99884e-11 3.34266e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.206673263425247e+00 -1.206673263496305e+00 7.10576e-11 4.32587e-11 2 1.311438333689205e+00 1.311438333659645e+00 2.95604e-11 8.23834e-11 3 8.728941713457785e-01 8.728941713300544e-01 1.57241e-11 7.34471e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 9.498611454599841e-01 9.498611454633503e-01 3.36620e-12 5.23449e-10 2 -6.357549768297901e-01 -6.357549768263213e-01 3.46878e-12 9.65936e-10 3 -7.751053826195216e-01 -7.751053826085832e-01 1.09384e-11 4.05658e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.099553940957594e+00 1.099553941057680e+00 1.00086e-10 2.86449e-10 2 1.449685867807486e+00 1.449685867764823e+00 4.26628e-11 5.11433e-11 3 -9.340646359440941e-01 -9.340646359195199e-01 2.45741e-11 2.48072e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -5.096559316552007e-03 -5.096559299245136e-03 1.73069e-11 2.07373e-10 2 -5.247408172946841e-01 -5.247408172505604e-01 4.41237e-11 1.97671e-10 3 1.169859028934974e+00 1.169859028891196e+00 4.37776e-11 1.54350e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 8.018298223863146e-02 8.018298223396188e-02 4.66958e-12 2.90065e-09 * 2 7.026674816427139e-01 7.026674816517325e-01 9.01867e-12 4.62278e-09 * 3 -2.881653608459475e-01 -2.881653608526305e-01 6.68304e-12 1.01985e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -6.500393231687279e-02 -6.500393238615675e-02 6.92840e-11 2.27967e-10 2 -8.158716445128393e-01 -8.158716444472455e-01 6.55939e-11 1.43120e-10 3 -5.757042445591595e-01 -5.757042445575067e-01 1.65279e-12 1.87377e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 3.39580e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.95165e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.95165e-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.