!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.852947722753008e-01 1.91555e-11 5.43586e-10 2 3.008078523733292e-01 3.008078523540965e-01 1.92327e-11 1.38244e-11 3 3.908209275199029e-01 3.908209274529021e-01 6.70008e-11 7.00192e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.069760689195158e-01 -9.069760689285847e-01 9.06897e-12 1.21569e-10 2 2.004667921820980e-01 2.004667922071364e-01 2.50384e-11 1.08562e-10 3 8.719657843183665e-01 8.719657843049259e-01 1.34406e-11 7.05671e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783614804033665e-01 -1.783614803489344e-01 5.44321e-11 3.50456e-10 2 1.058170078178714e+00 1.058170078176468e+00 2.24598e-12 1.02236e-09 3 3.766226052393493e-01 3.766226052955354e-01 5.61861e-11 6.45672e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035022192315195e+00 1.035022192284740e+00 3.04554e-11 1.34007e-09 2 -2.816460346990433e-01 -2.816460346762632e-01 2.27801e-11 1.76028e-11 3 -5.313292266174578e-02 -5.313292267604269e-02 1.42969e-11 1.15269e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203568046303307e-01 5.203568046292411e-01 1.08968e-12 4.64703e-11 2 1.215878219454948e-01 1.215878219394658e-01 6.02908e-12 6.63785e-11 3 -2.294039971166973e-01 -2.294039971302750e-01 1.35777e-11 1.07040e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013442997542e-01 -7.207013443274266e-01 2.76724e-11 3.09972e-09 * 2 6.977719054074544e-01 6.977719053883189e-01 1.91355e-11 1.73175e-10 3 5.569511958516120e-01 5.569511959377275e-01 8.61154e-11 2.34193e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272624154131e+00 2.406272624167153e+00 1.30216e-11 5.93974e-11 2 -4.023963558204275e+00 -4.023963558165109e+00 3.91660e-11 1.06688e-10 3 -4.675014922535632e+00 -4.675014922536183e+00 5.50671e-13 3.22254e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112169302923256e+00 -2.112169302862005e+00 6.12510e-11 1.75678e-10 2 -4.211021399504699e-01 -4.211021399487315e-01 1.73833e-12 7.15619e-11 3 -1.476232197972814e+00 -1.476232197880157e+00 9.26577e-11 1.88128e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294306230721114e+00 -1.294306230726582e+00 5.46896e-12 2.71033e-10 2 -2.214008639843423e+00 -2.214008639846646e+00 3.22231e-12 1.04392e-10 3 -2.068971267427022e-01 -2.068971267175828e-01 2.51195e-11 4.13207e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247042085247e-01 2.919247042248804e-01 1.63558e-11 7.61020e-11 2 2.018933868542343e+00 2.018933868528928e+00 1.34142e-11 4.48672e-11 3 -1.171508928486332e+00 -1.171508928491532e+00 5.20051e-12 1.13333e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728215526913e+00 -1.057728215507326e+00 1.95868e-11 1.38125e-10 2 6.818484453980060e-02 6.818484456244762e-02 2.26470e-11 1.86371e-10 3 8.518832928043794e-01 8.518832927577535e-01 4.66258e-11 3.76174e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990022255977868e-01 4.990022256096850e-01 1.18983e-11 3.82945e-10 2 3.068515051913386e-01 3.068515052075974e-01 1.62588e-11 3.84189e-11 3 4.962043846206117e-01 4.962043846204969e-01 1.14797e-13 1.10473e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433260918370e+00 -1.721433260933492e+00 1.51212e-11 7.20613e-10 2 -2.238938376693627e+00 -2.238938376694017e+00 3.89466e-13 4.04916e-11 3 -3.389651960080418e+00 -3.389651960074353e+00 6.06493e-12 2.32024e-09 * ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855540731600e-01 5.496855540597927e-01 1.33673e-11 2.19151e-10 2 1.038241233191927e+00 1.038241233182237e+00 9.69003e-12 2.25217e-10 3 -4.066077395593009e-01 -4.066077395532555e-01 6.04533e-12 4.32490e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090528866392e+00 2.954090528934031e+00 6.76388e-11 5.24943e-10 2 -2.922357041055858e+00 -2.922357041099404e+00 4.35461e-11 6.05610e-10 3 3.902160755727536e-01 3.902160755284846e-01 4.42690e-11 1.78228e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692478096282699e-01 6.692478096063720e-01 2.18979e-11 2.23470e-10 2 1.757211024587613e+00 1.757211024512664e+00 7.49492e-11 1.59041e-10 3 1.748653201147509e+00 1.748653201173458e+00 2.59492e-11 1.80100e-09 * ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.532331043290737e-01 4.532331043248344e-01 4.23922e-12 3.51868e-10 2 6.729908537229666e-01 6.729908536776920e-01 4.52747e-11 7.78911e-10 3 2.501681644614684e-01 2.501681644952252e-01 3.37568e-11 6.49220e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.998838686674349e-02 2.998838685980961e-02 6.93388e-12 3.40384e-10 2 8.534043496213410e-01 8.534043495112799e-01 1.10061e-10 3.32549e-10 3 -1.231975791947581e+00 -1.231975791935404e+00 1.21771e-11 2.78174e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597473091351945e-01 -5.597473091540350e-01 1.88405e-11 2.45501e-10 2 3.682388729005811e-02 3.682388734277185e-02 5.27137e-11 4.77831e-10 3 7.660837634792780e-02 7.660837636063110e-02 1.27033e-11 1.02839e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483166329791335e-01 7.483166329181605e-01 6.09730e-11 2.67167e-10 2 -6.145939597945120e-02 -6.145939599346429e-02 1.40131e-11 9.06531e-11 3 -8.101672064000640e-01 -8.101672063903367e-01 9.72733e-12 2.51975e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091605262652620e+00 -2.091605262632576e+00 2.00440e-11 8.00582e-11 2 -1.860460004759038e-02 -1.860460005016739e-02 2.57701e-12 2.04301e-10 3 3.016867322639484e+00 3.016867322666073e+00 2.65894e-11 2.17896e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110506654068e+00 1.133110506621883e+00 3.21849e-11 1.06500e-10 2 2.799882339001482e+00 2.799882338991622e+00 9.86011e-12 2.55887e-10 3 3.050255399632027e+00 3.050255399635993e+00 3.96616e-12 4.26681e-11 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.115846125826982e-01 -8.115846125923963e-01 9.69813e-12 1.09155e-10 2 6.194649929785659e-01 6.194649929723255e-01 6.24045e-12 2.74453e-11 3 -7.751646051501430e-01 -7.751646051724173e-01 2.22743e-11 1.85190e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183941186015e-01 7.331183941413172e-01 2.27157e-11 6.00651e-10 2 -3.287164997125773e-01 -3.287164997472403e-01 3.46630e-11 5.51339e-10 3 -8.095002067358660e-01 -8.095002067622992e-01 2.64332e-11 1.31955e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037489248560385e+00 -1.037489248578323e+00 1.79374e-11 5.03021e-10 2 -2.482120949291640e+00 -2.482120949266374e+00 2.52665e-11 1.18548e-10 3 -1.007569178572335e+00 -1.007569178546938e+00 2.53972e-11 7.67655e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594579814360921e-01 -4.594579814248740e-01 1.12181e-11 4.04855e-10 2 1.390343797946897e+00 1.390343797984315e+00 3.74181e-11 2.11302e-10 3 -2.165159025278866e+00 -2.165159025303714e+00 2.48477e-11 1.69681e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183754936904e+00 2.478183754995833e+00 5.89289e-11 1.36551e-10 2 -3.052020262384939e+00 -3.052020262571024e+00 1.86085e-10 3.28361e-10 3 6.367151625929468e-01 6.367151625924633e-01 4.83502e-13 2.28389e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547200185870e+00 -2.600547200199284e+00 1.34142e-11 8.70450e-11 2 2.905925167044840e+00 2.905925167053158e+00 8.31823e-12 2.80420e-10 3 8.848929892579833e-01 8.848929892210886e-01 3.68947e-11 7.70427e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054732767038995e+00 -4.054732766994733e+00 4.42624e-11 1.65127e-10 2 -7.913861582435603e-01 -7.913861583870104e-01 1.43450e-10 2.97278e-10 3 -2.390105639132635e+00 -2.390105639178806e+00 4.61706e-11 2.65739e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324842905978617e-01 -3.324842905956120e-01 2.24976e-12 6.50299e-10 2 1.597046626586477e+00 1.597046626596855e+00 1.03779e-11 1.67345e-08 * 3 1.777268102365261e+00 1.777268102369873e+00 4.61231e-12 4.57266e-08 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581531835000e+00 3.850581531823422e+00 1.15783e-11 2.72215e-09 * 2 -7.256736560825050e-01 -7.256736560610014e-01 2.15036e-11 7.29894e-11 3 3.518504065226748e+00 3.518504065232025e+00 5.27711e-12 1.58796e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895048414235e+00 1.001895048436963e+00 2.27278e-11 1.17939e-10 2 1.117888371856224e+00 1.117888371951854e+00 9.56293e-11 2.39613e-09 * 3 1.903494398774804e+00 1.903494398759976e+00 1.48284e-11 4.76499e-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 2.654439929338323e-01 2.30171e-12 5.17609e-11 2 4.125845187062041e-01 4.125845187268570e-01 2.06529e-11 2.40893e-10 3 3.480401355016862e-01 3.480401355283845e-01 2.66983e-11 4.89904e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -9.106194839292432e-01 -9.106194839454221e-01 1.61789e-11 1.69778e-10 2 3.012597150408043e-01 3.012597150568036e-01 1.59993e-11 4.29773e-09 * 3 1.415041665343897e-01 1.415041665332858e-01 1.10389e-12 7.54398e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.446092385189752e-01 1.446092385193491e-01 3.73951e-13 4.06196e-09 * 2 5.450198950988755e-02 5.450198950571186e-02 4.17569e-12 6.05530e-10 3 1.857249560903013e-01 1.857249560969940e-01 6.69276e-12 1.23346e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -8.461089399763916e-02 -8.461089402428083e-02 2.66417e-11 8.46199e-11 2 8.948130101544519e-01 8.948130101515135e-01 2.93843e-12 7.91458e-11 3 -1.964990996415368e+00 -1.964990996463668e+00 4.82994e-11 4.72467e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 9.090218955172781e-01 9.090218955577718e-01 4.04937e-11 9.82725e-12 2 -2.857621619121387e-01 -2.857621619203048e-01 8.16613e-12 4.40283e-11 3 1.852919079128837e-01 1.852919079161182e-01 3.23450e-12 2.37874e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -2.462250037692283e-01 -2.462250037543580e-01 1.48703e-11 5.47326e-09 * 2 8.220197919426017e-02 8.220197919079680e-02 3.46337e-12 1.09884e-10 3 2.343465410264911e-01 2.343465410165143e-01 9.97688e-12 2.88548e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -4.310183864068278e-01 -4.310183864221721e-01 1.53443e-11 1.55578e-10 2 3.322961848376220e-01 3.322961848450047e-01 7.38271e-12 2.39974e-09 * 3 1.536092523622198e-02 1.536092523033538e-02 5.88660e-12 2.06498e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.502098572683320e-01 4.502098573118171e-01 4.34852e-11 3.31263e-11 2 -1.257191776285690e+00 -1.257191776257701e+00 2.79894e-11 6.10485e-10 3 1.100514660254440e+00 1.100514660304309e+00 4.98697e-11 7.72202e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -6.003082065121075e-01 -6.003082065111042e-01 1.00331e-12 6.85527e-11 2 -9.935988350373919e-02 -9.935988351253962e-02 8.80043e-12 8.99547e-11 3 -8.981471092830829e-01 -8.981471092997179e-01 1.66349e-11 9.45831e-09 * ----------------------------------------------------------------------------------------------------- 10 Mn 1 3.567365058956226e-01 3.567365059106999e-01 1.50774e-11 1.07081e-10 2 -3.751888188697381e-01 -3.751888188715288e-01 1.79062e-12 7.67169e-11 3 9.280994332633806e-02 9.280994331032168e-02 1.60164e-11 1.15877e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 1.340320827475891e+00 1.340320827465758e+00 1.01328e-11 4.90374e-10 2 -4.821513049994241e-01 -4.821513049626306e-01 3.67935e-11 3.79317e-10 3 5.321540433606977e-01 5.321540433554179e-01 5.27978e-12 2.98800e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -6.594902438952635e-01 -6.594902438795719e-01 1.56916e-11 1.44203e-10 2 1.003915148130992e+00 1.003915148135147e+00 4.15490e-12 2.25617e-10 3 4.261016654075456e-01 4.261016655388156e-01 1.31270e-10 4.80588e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 3.713279180969805e-01 3.713279181402590e-01 4.32785e-11 7.96580e-10 2 1.322498193386142e+00 1.322498193388444e+00 2.30216e-12 7.52993e-11 3 -3.677359586857388e-01 -3.677359586968430e-01 1.11042e-11 3.73711e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -2.782474673448949e-01 -2.782474673400520e-01 4.84290e-12 7.67865e-10 2 -4.573507522134652e-01 -4.573507522392610e-01 2.57958e-11 2.08955e-10 3 3.037695451432156e-01 3.037695451546893e-01 1.14737e-11 4.12917e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -6.743773578108196e-01 -6.743773578160218e-01 5.20217e-12 2.86738e-10 2 3.950200963763869e-01 3.950200963705819e-01 5.80502e-12 1.96861e-09 3 -3.589329253686188e-01 -3.589329253520087e-01 1.66100e-11 1.77790e-09 ----------------------------------------------------------------------------------------------------- 16 Mn 1 2.505635236658459e-01 2.505635237433138e-01 7.74679e-11 5.55645e-10 2 -7.016819657101172e-01 -7.016819657222113e-01 1.20941e-11 1.79020e-09 3 -2.716260198946572e-01 -2.716260199312023e-01 3.65450e-11 4.65527e-11 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.505674194872115e-01 -1.505674194711294e-01 1.60821e-11 2.51650e-10 2 -1.648890036543258e+00 -1.648890036551942e+00 8.68416e-12 7.19915e-11 3 1.164075274639857e+00 1.164075274652999e+00 1.31419e-11 3.28753e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 2.031463222246819e+00 2.031463222259025e+00 1.22058e-11 4.53882e-09 * 2 -6.428453030117647e-01 -6.428453029787210e-01 3.30437e-11 1.16509e-10 3 -4.468711612381207e-01 -4.468711612444204e-01 6.29968e-12 2.33297e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 6.828880234289944e-02 6.828880232819350e-02 1.47059e-11 1.48786e-10 2 3.555916813026888e-01 3.555916813154953e-01 1.28066e-11 2.04601e-10 3 -4.561924811936399e-01 -4.561924812062846e-01 1.26447e-11 1.51922e-09 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.374684957761712e-01 -4.374684957812868e-01 5.11557e-12 1.60231e-10 2 3.635746312863224e-03 3.635746276681566e-03 3.61817e-11 2.05228e-10 3 7.139708166658669e-01 7.139708166709879e-01 5.12101e-12 5.57120e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.882189024141449e-01 2.882189023093234e-01 1.04822e-10 4.29840e-10 2 3.810934659960344e-01 3.810934659807770e-01 1.52574e-11 1.88384e-10 3 3.267346841644734e-01 3.267346841279689e-01 3.65045e-11 1.10872e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 4.556475433016729e-01 4.556475432957735e-01 5.89939e-12 9.68960e-10 2 -1.424331499647546e+00 -1.424331499660713e+00 1.31661e-11 4.42206e-09 * 3 -7.680480210191084e-01 -7.680480210574944e-01 3.83860e-11 7.45020e-09 * ----------------------------------------------------------------------------------------------------- 23 Mn 1 -5.282823940075347e-01 -5.282823940042772e-01 3.25751e-12 1.90817e-11 2 5.372279253142361e-01 5.372279253071265e-01 7.10965e-12 1.19073e-11 3 -5.231092724518429e-01 -5.231092724420816e-01 9.76130e-12 5.51845e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 -5.304268778135979e-01 -5.304268776497284e-01 1.63869e-10 2.02928e-10 2 -1.343655643388417e+00 -1.343655643403579e+00 1.51623e-11 2.37681e-10 3 5.432625114731021e-01 5.432625114629561e-01 1.01460e-11 7.13121e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -4.318214500527096e-01 -4.318214501183074e-01 6.55979e-11 4.57323e-10 2 1.102107137247635e+00 1.102107137324791e+00 7.71558e-11 2.01486e-10 3 5.024389097625507e-01 5.024389097870893e-01 2.45386e-11 3.04390e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -5.480602797851289e-01 -5.480602798066061e-01 2.14772e-11 5.39757e-10 2 -4.505463281560150e-01 -4.505463281813815e-01 2.53665e-11 1.41768e-10 3 2.043639702703910e-01 2.043639703789550e-01 1.08564e-10 4.42124e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -6.752107517855842e-01 -6.752107517292183e-01 5.63659e-11 5.87274e-10 2 8.302223205678284e-01 8.302223205482635e-01 1.95649e-11 9.11544e-11 3 4.886331183624020e-01 4.886331183391530e-01 2.32491e-11 1.47468e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 6.581973939348967e-01 6.581973938938874e-01 4.10093e-11 5.80621e-11 2 -5.097173040604608e-01 -5.097173040629425e-01 2.48168e-12 4.02461e-11 3 -5.829022361361514e-01 -5.829022361668136e-01 3.06621e-11 7.70652e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -5.296026014854280e-01 -5.296026015511845e-01 6.57565e-11 2.33775e-10 2 1.682673993301154e+00 1.682673993307810e+00 6.65556e-12 8.07015e-09 * 3 -1.062150034690539e+00 -1.062150034649163e+00 4.13760e-11 4.26306e-11 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -4.762924030569022e-01 -4.762924030663291e-01 9.42685e-12 2.29388e-10 2 -4.020064451251631e-01 -4.020064451266531e-01 1.49003e-12 1.89968e-09 3 -1.005947933667710e-01 -1.005947933731785e-01 6.40751e-12 1.05556e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 2.832819126280501e-01 2.832819126282791e-01 2.28928e-13 5.14203e-10 2 7.183087627259569e-01 7.183087627703019e-01 4.43450e-11 1.01057e-09 3 4.989459392807207e-01 4.989459392841737e-01 3.45307e-12 1.08541e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 3.192981806773532e-01 3.192981806475410e-01 2.98122e-11 2.68029e-11 2 -3.292726446782106e-01 -3.292726446827000e-01 4.48941e-12 7.43851e-11 3 -2.067427046699353e-01 -2.067427046694012e-01 5.34101e-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 -1.699481353977851e-03 4.83391e-13 9.40684e-11 2 9.706373090017827e-02 9.706373089555721e-02 4.62105e-12 2.56308e-11 3 -2.150221607817781e-01 -2.150221607731534e-01 8.62477e-12 7.01841e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 4.742265782598348e+00 4.742265782591114e+00 7.23333e-12 3.48493e-10 2 2.304159103066466e-01 2.304159103035715e-01 3.07510e-12 4.68581e-11 3 -5.226200598330087e+00 -5.226200598296434e+00 3.36531e-11 3.16402e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 6.767285319008388e-01 6.767285319024121e-01 1.57330e-12 9.27025e-11 2 -9.459863112384306e-03 -9.459863120230326e-03 7.84602e-12 6.00670e-11 3 3.024582227600582e-01 3.024582227410071e-01 1.90511e-11 1.86866e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -4.972233472982972e+00 -4.972233472967817e+00 1.51550e-11 6.89608e-11 2 5.681428201048970e-01 5.681428200761164e-01 2.87806e-11 4.50568e-11 3 5.732149983518794e+00 5.732149983461597e+00 5.71969e-11 7.64819e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.751809411694238e-01 5.751809411772333e-01 7.80953e-12 2.22033e-10 2 5.112259462950557e-01 5.112259462893904e-01 5.66525e-12 5.32998e-10 3 8.792018707507586e-01 8.792018707361250e-01 1.46336e-11 9.30932e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -8.176059188814861e-01 -8.176059188702475e-01 1.12387e-11 8.24460e-11 2 6.602360614684413e-02 6.602360614579475e-02 1.04938e-12 2.07699e-06 * 3 4.633621819891131e-01 4.633621819941669e-01 5.05385e-12 5.86404e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -3.796444371717762e-01 -3.796444371792410e-01 7.46475e-12 1.29728e-10 2 4.346030713907165e-01 4.346030714027254e-01 1.20089e-11 7.44248e-11 3 9.189950064788163e-02 9.189950064808167e-02 2.00034e-13 1.16690e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.896339056062059e+00 -1.896339056064254e+00 2.19491e-12 1.44258e-11 2 -9.580157389700790e-01 -9.580157389621135e-01 7.96552e-12 2.04289e-10 3 -7.430131107643407e-01 -7.430131107983038e-01 3.39631e-11 1.04278e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.760154053907533e-01 2.760154053707820e-01 1.99713e-11 1.95461e-11 2 1.689000311526306e-01 1.689000311514180e-01 1.21253e-12 6.34104e-11 3 2.279393113695681e-01 2.279393113738490e-01 4.28085e-12 7.70420e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -1.695425935541072e+00 -1.695425935513041e+00 2.80309e-11 2.32099e-10 2 1.284356385637967e+00 1.284356385636820e+00 1.14708e-12 2.15707e-10 3 3.239376020364316e-01 3.239376020450575e-01 8.62588e-12 5.98183e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 8.415866661350571e-01 8.415866661200292e-01 1.50279e-11 1.09433e-10 2 -8.007576031591679e-01 -8.007576031111011e-01 4.80668e-11 3.38496e-10 3 -5.548841303272499e-01 -5.548841302837495e-01 4.35004e-11 6.57303e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -4.408959240077591e-01 -4.408959240172828e-01 9.52372e-12 1.09455e-09 2 2.843564141342105e-01 2.843564141633229e-01 2.91123e-11 2.97634e-11 3 3.385440568335037e-02 3.385440568084713e-02 2.50323e-12 5.23491e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 2.245466413265762e+00 2.245466413244389e+00 2.13727e-11 5.06932e-11 2 -1.359914499581037e+00 -1.359914499610965e+00 2.99283e-11 2.55178e-10 3 5.752979107762287e-01 5.752979107783923e-01 2.16360e-12 6.49198e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -7.801416921929648e-01 -7.801416921887070e-01 4.25782e-12 4.86758e-10 2 -6.874343505643058e-01 -6.874343505450143e-01 1.92915e-11 2.99583e-11 3 6.383317843462143e-01 6.383317843064938e-01 3.97204e-11 2.57360e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 8.658220370133216e-01 8.658220370133999e-01 7.82707e-14 2.35794e-11 2 1.580085966602900e+00 1.580085966583705e+00 1.91953e-11 8.69631e-10 3 -4.238653270588070e-01 -4.238653270674321e-01 8.62510e-12 4.23040e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -7.680338754018152e-01 -7.680338753991133e-01 2.70195e-12 8.83665e-11 2 -7.892830466546599e-01 -7.892830466547097e-01 4.98490e-14 2.18882e-10 3 -1.306172957654088e+00 -1.306172957663165e+00 9.07718e-12 1.58239e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.627222931251450e-01 4.627222931318335e-01 6.68854e-12 1.22174e-10 2 3.436110600936865e-01 3.436110600790974e-01 1.45891e-11 7.05677e-10 3 5.644334851541992e-01 5.644334851541477e-01 5.15143e-14 2.66791e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -9.564502863928552e-01 -9.564502863978877e-01 5.03242e-12 1.53431e-10 2 -1.412737978595002e+00 -1.412737978567999e+00 2.70026e-11 2.98004e-11 3 -1.404601880415642e+00 -1.404601880419447e+00 3.80540e-12 1.78241e-09 * ----------------------------------------------------------------------------------------------------- 19 Mn 1 -7.032351701152573e-01 -7.032351701206044e-01 5.34717e-12 7.50620e-11 2 -2.609160086672918e-01 -2.609160086668463e-01 4.45477e-13 1.15816e-09 * 3 -8.557279518560335e-02 -8.557279518271906e-02 2.88429e-12 8.12291e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 5.758121695906658e-01 5.758121695836985e-01 6.96732e-12 1.04261e-10 2 2.945664609959628e-02 2.945664616195606e-02 6.23598e-11 3.32009e-11 3 -8.739052981639012e-01 -8.739052981512215e-01 1.26796e-11 4.35945e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 2.059459655369175e-01 2.059459655543110e-01 1.73934e-11 2.04733e-10 2 4.928325197511662e-01 4.928325197871909e-01 3.60247e-11 8.20676e-10 3 3.021459298283793e-01 3.021459298131415e-01 1.52379e-11 2.03979e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.154091760519964e-01 -2.154091760177654e-01 3.42310e-11 1.27316e-10 2 -6.679912010873432e-01 -6.679912010741085e-01 1.32347e-11 4.79814e-11 3 8.659007545005812e-01 8.659007544401172e-01 6.04641e-11 5.27593e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.941108969065943e-01 -4.941108969087584e-01 2.16410e-12 1.02479e-09 2 6.703657927165123e-01 6.703657927147022e-01 1.81011e-12 3.10905e-10 3 -8.725141684149293e-01 -8.725141684111569e-01 3.77243e-12 4.73264e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.186685970126189e+00 1.186685970153279e+00 2.70903e-11 2.01091e-10 2 -1.374789703234532e+00 -1.374789703228554e+00 5.97811e-12 1.03408e-06 * 3 4.116690739727154e-01 4.116690739788709e-01 6.15552e-12 1.10383e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.274657601072716e-01 3.274657600776129e-01 2.96587e-11 3.71701e-11 2 1.791722898418286e-01 1.791722898098297e-01 3.19990e-11 1.29593e-10 3 4.591643921125654e-01 4.591643920730867e-01 3.94788e-11 2.54645e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 2.867030735058375e-01 2.867030735812671e-01 7.54296e-11 5.66899e-10 2 -1.067364420511256e-01 -1.067364420876478e-01 3.65222e-11 2.94383e-10 3 3.642924413375549e-01 3.642924413575436e-01 1.99887e-11 3.34266e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.206673263425247e+00 -1.206673263496306e+00 7.10587e-11 4.32583e-11 2 1.311438333689205e+00 1.311438333659646e+00 2.95595e-11 8.23825e-11 3 8.728941713457785e-01 8.728941713300552e-01 1.57233e-11 7.34474e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 9.498611454599841e-01 9.498611454633498e-01 3.36564e-12 5.23449e-10 2 -6.357549768297901e-01 -6.357549768263209e-01 3.46922e-12 9.65936e-10 3 -7.751053826195216e-01 -7.751053826085829e-01 1.09387e-11 4.05658e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.099553940957595e+00 1.099553941057682e+00 1.00086e-10 2.86450e-10 2 1.449685867807472e+00 1.449685867764825e+00 4.26472e-11 5.11444e-11 3 -9.340646359441050e-01 -9.340646359195208e-01 2.45842e-11 2.48072e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -5.096559316552007e-03 -5.096559299245142e-03 1.73069e-11 2.07373e-10 2 -5.247408172946841e-01 -5.247408172505600e-01 4.41241e-11 1.97670e-10 3 1.169859028934974e+00 1.169859028891197e+00 4.37770e-11 1.54350e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 8.018298223863146e-02 8.018298223396184e-02 4.66963e-12 2.90065e-09 * 2 7.026674816427139e-01 7.026674816517323e-01 9.01845e-12 4.62278e-09 * 3 -2.881653608459475e-01 -2.881653608526307e-01 6.68327e-12 1.01985e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -6.500393231687390e-02 -6.500393238615679e-02 6.92829e-11 2.27967e-10 2 -8.158716445128257e-01 -8.158716444472461e-01 6.55795e-11 1.43120e-10 3 -5.757042445591485e-01 -5.757042445575071e-01 1.64135e-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 = ----------------------- = 3.39579e-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.