!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 Supported species : Al 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 = Al | a0 = 4.05000019073 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.394044396292347e-01 1.394044397635391e-01 1.34304e-10 1.68802e-09 2 -1.750550910371517e-01 -1.750550909338179e-01 1.03334e-10 1.31945e-09 3 -2.750338188161598e-01 -2.750338193465692e-01 5.30409e-10 1.73200e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.229450348708706e+00 -1.229450348909322e+00 2.00616e-10 1.65045e-08 * 2 1.594977875526583e+00 1.594977875693981e+00 1.67398e-10 8.11969e-09 3 5.395880742636368e-01 5.395880744268491e-01 1.63212e-10 1.77640e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.668766228429068e-01 4.668766230489981e-01 2.06091e-10 3.46585e-09 2 5.940034440955452e-01 5.940034440327221e-01 6.28231e-11 1.37575e-09 3 3.597319471352476e-01 3.597319471287105e-01 6.53710e-12 1.07936e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.481566175229556e-01 5.481566173865783e-01 1.36377e-10 1.28888e-09 2 2.556398647908875e-01 2.556398646355253e-01 1.55362e-10 1.08863e-08 * 3 6.050921757571087e-01 6.050921741974135e-01 1.55970e-09 2.20428e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.586214010010166e-01 6.586214007263781e-01 2.74639e-10 7.85912e-10 2 -1.208283196154468e+00 -1.208283196198350e+00 4.38818e-11 7.50374e-09 3 2.082501045479062e-01 2.082501047339558e-01 1.86050e-10 7.42793e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.110331001952827e-01 -1.110331002094760e-01 1.41933e-11 1.47504e-09 2 7.740054795379803e-01 7.740054790328201e-01 5.05160e-10 1.34778e-10 3 3.437983080053574e-01 3.437983079615032e-01 4.38541e-11 6.65785e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.967623984021480e-01 5.967623983502582e-01 5.18897e-11 1.40048e-08 * 2 -1.662430446464995e+00 -1.662430445878163e+00 5.86832e-10 4.71447e-09 3 -1.761877544524106e+00 -1.761877544531884e+00 7.77800e-12 2.97226e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.813420217042995e+00 -1.813420217821560e+00 7.78564e-10 3.71590e-10 2 -4.835863171532873e-01 -4.835863171936098e-01 4.03225e-11 9.38615e-10 3 -2.858246302634637e-01 -2.858246301053635e-01 1.58100e-10 1.05438e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.740476893555687e-01 1.740476897496989e-01 3.94130e-10 1.70718e-09 2 -7.958638050234671e-01 -7.958638052813122e-01 2.57845e-10 8.77396e-10 3 -5.133476253460114e-01 -5.133476256470014e-01 3.00990e-10 2.29249e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.922367520331931e-01 -5.922367521350618e-01 1.01869e-10 6.11836e-10 2 2.116083849218184e-01 2.116083849013119e-01 2.05065e-11 2.80753e-09 3 -7.168448352872107e-01 -7.168448353000827e-01 1.28720e-11 3.02707e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.417601429906584e+00 1.417601429702767e+00 2.03817e-10 3.38538e-09 2 -8.897392052813554e-01 -8.897392052878965e-01 6.54110e-12 1.28436e-09 3 -2.423625930478088e-01 -2.423625927037191e-01 3.44090e-10 9.64562e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 4.575490778076952e-02 4.575490792813387e-02 1.47364e-10 6.90483e-11 2 8.451013800622946e-01 8.451013798542132e-01 2.08081e-10 1.66350e-09 3 4.550586690971005e-01 4.550586686278165e-01 4.69284e-10 3.97440e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.674410990345763e+00 -1.674410990101030e+00 2.44733e-10 8.49045e-10 2 -1.911717271578970e+00 -1.911717271501180e+00 7.77900e-11 2.79783e-09 3 -1.808607193292741e+00 -1.808607193343061e+00 5.03200e-11 2.19176e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.708107559182252e-01 5.708107555737355e-01 3.44490e-10 3.38383e-09 2 1.016069462630465e+00 1.016069463707252e+00 1.07679e-09 1.46362e-09 3 -1.969160375962082e-01 -1.969160378188218e-01 2.22614e-10 1.02884e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.896854554005941e+00 1.896854555318314e+00 1.31237e-09 9.73502e-09 2 -1.324616314410703e+00 -1.324616314411446e+00 7.43627e-13 1.60321e-09 3 6.402173240054950e-01 6.402173235241613e-01 4.81334e-10 1.41424e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.132465102864018e-01 4.132465103141638e-01 2.77620e-11 1.19133e-09 2 1.212121280222437e+00 1.212121280477081e+00 2.54644e-10 1.90764e-09 3 8.719254999566259e-01 8.719254998789493e-01 7.76766e-11 5.84410e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.293346452043544e-01 -2.293346450895105e-01 1.14844e-10 9.11614e-10 2 1.884383919039758e-01 1.884383918126929e-01 9.12829e-11 6.80940e-10 3 -5.032311019962981e-01 -5.032311023130464e-01 3.16748e-10 2.08298e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.372666461452968e-01 1.372666461670928e-01 2.17960e-11 1.36082e-09 2 1.207239227048634e+00 1.207239227525966e+00 4.77333e-10 1.88840e-09 3 -1.608885117463800e+00 -1.608885117194099e+00 2.69701e-10 9.15963e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.048015955948878e-01 5.048015957793162e-01 1.84428e-10 2.15100e-09 2 -7.138765257798748e-01 -7.138765261290922e-01 3.49217e-10 5.60830e-10 3 4.928668142204641e-01 4.928668144775400e-01 2.57076e-10 1.70357e-08 * ----------------------------------------------------------------------------------------------------- 20 Al 1 1.987313271600436e-01 1.987313270484677e-01 1.11576e-10 1.41324e-08 * 2 6.834460934464530e-01 6.834460934655694e-01 1.91164e-11 1.45906e-09 3 -2.460879114350454e-01 -2.460879113273991e-01 1.07646e-10 2.42741e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.683144800713841e+00 -1.683144800684568e+00 2.92728e-11 7.69147e-10 2 -1.034134776938887e-01 -1.034134769933228e-01 7.00566e-10 4.49538e-09 3 1.461741676778714e-01 1.461741679448348e-01 2.66963e-10 1.72992e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.010938681413379e-01 5.010938681592674e-01 1.79294e-11 1.22100e-08 * 2 2.373479158738965e+00 2.373479158473377e+00 2.65588e-10 1.86376e-08 * 3 1.620198450488511e+00 1.620198450317693e+00 1.70818e-10 1.23957e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.794874254311017e-02 5.794874237992133e-02 1.63189e-10 1.75030e-09 2 1.187700942642236e-01 1.187700943062089e-01 4.19852e-11 6.26990e-10 3 4.478636997326220e-01 4.478636997144528e-01 1.81691e-11 2.12102e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 5.850791720485006e-01 5.850791720199818e-01 2.85187e-11 5.43809e-10 2 4.391840506197028e-01 4.391840507335447e-01 1.13842e-10 6.02134e-10 3 -2.888003160646961e-01 -2.888003157459640e-01 3.18732e-10 1.06980e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.483835464659129e-01 -9.483835464280963e-01 3.78166e-11 1.99776e-09 2 -9.511220405623227e-01 -9.511220404755473e-01 8.67755e-11 9.48436e-10 3 1.074577500758195e+00 1.074577501285756e+00 5.27561e-10 3.48185e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.891596635580480e-01 -6.891596636148751e-01 5.68271e-11 7.46541e-10 2 1.002555770993424e+00 1.002555770969255e+00 2.41693e-11 6.28517e-09 3 -1.389720332305139e+00 -1.389720332240454e+00 6.46858e-11 6.71761e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.254993632098111e-01 8.254993631599190e-01 4.98921e-11 3.31811e-10 2 -2.856377810132642e+00 -2.856377810667457e+00 5.34815e-10 1.27903e-09 3 5.850912069504319e-01 5.850912067172026e-01 2.33229e-10 6.64334e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.110107360016509e+00 -1.110107360104271e+00 8.77611e-11 1.01340e-09 2 1.067564349174865e+00 1.067564349306215e+00 1.31350e-10 8.19286e-10 3 -3.473432231165303e-02 -3.473432225874526e-02 5.29078e-11 2.89335e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.376113871328989e-01 -7.376113870473991e-01 8.54997e-11 1.51423e-09 2 -9.605403562362206e-01 -9.605403560184175e-01 2.17803e-10 3.10592e-08 * 3 3.387193215428050e-01 3.387193213709925e-01 1.71813e-10 3.34621e-08 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.784015638896691e-01 -1.784015638023226e-01 8.73465e-11 5.14053e-11 2 6.145977526948039e-01 6.145977526563140e-01 3.84899e-11 3.10171e-09 3 6.562903984947653e-01 6.562903985473644e-01 5.25990e-11 3.12379e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.570858183487059e-01 5.570858185027702e-01 1.54064e-10 1.32474e-09 2 -8.727336733937823e-01 -8.727336730092700e-01 3.84512e-10 1.70127e-10 3 8.216310095148607e-02 8.216310091469686e-02 3.67892e-11 1.39050e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.010505154637267e-01 7.010505152738107e-01 1.89916e-10 2.57452e-10 2 7.105534702300689e-01 7.105534702145622e-01 1.55067e-11 1.01960e-09 3 4.046666161647123e-01 4.046666166209676e-01 4.56255e-10 3.17212e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.77442e-09 max{(|F_model|+|F_numer|)/2, 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 = 3.52000045776 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.305115496329253e-01 5.305115496508978e-01 1.79724e-11 1.65083e-09 2 5.575151995591376e-02 5.575151970726325e-02 2.48651e-10 9.90873e-10 3 1.304955048447548e-01 1.304955048631713e-01 1.84165e-11 3.29936e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.028963281307307e+00 1.028963281370904e+00 6.35967e-11 1.26228e-09 2 -1.360812294365729e+00 -1.360812294386942e+00 2.12133e-11 1.52973e-09 3 -5.912690896989925e-01 -5.912690899741626e-01 2.75170e-10 2.00404e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 3.209762192474353e-01 3.209762192009631e-01 4.64722e-11 5.37630e-09 2 4.253174549742990e-01 4.253174546777506e-01 2.96548e-10 1.39792e-09 3 -2.007446783383143e-01 -2.007446786596980e-01 3.21384e-10 1.54577e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.475668127496045e-01 -3.475668128915305e-01 1.41926e-10 1.60174e-09 2 5.462969092667745e-01 5.462969092858203e-01 1.90458e-11 7.54423e-10 3 1.354480775549074e+00 1.354480775968696e+00 4.19621e-10 7.03842e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.649977322891946e+00 -2.649977322823860e+00 6.80855e-11 1.03473e-09 2 1.286230746638594e-01 1.286230748187039e-01 1.54845e-10 5.19455e-09 3 -8.794377726117069e-01 -8.794377724553060e-01 1.56401e-10 1.66439e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.449376650487375e+00 1.449376650195584e+00 2.91790e-10 2.33396e-09 2 6.988918568841225e-02 6.988918552647565e-02 1.61937e-10 6.92778e-10 3 6.059699784676889e-01 6.059699784872751e-01 1.95862e-11 1.32782e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.884884621518346e-01 5.884884620424147e-01 1.09420e-10 6.43175e-10 2 1.120228923464689e+00 1.120228923207883e+00 2.56807e-10 1.77381e-10 3 2.358983077656324e+00 2.358983077318741e+00 3.37583e-10 1.30413e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.055717014847870e-02 1.055717042394442e-02 2.75466e-10 3.40688e-10 2 -2.371440332236635e+00 -2.371440332210387e+00 2.62479e-11 1.40300e-09 3 -7.722890472142437e-01 -7.722890472153324e-01 1.08868e-12 2.96491e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.174807329505031e-01 6.174807326406799e-01 3.09823e-10 2.80591e-10 2 1.922063262925208e-01 1.922063263348337e-01 4.23129e-11 5.25922e-09 3 7.891240617003178e-01 7.891240616561979e-01 4.41199e-11 7.04416e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -8.814721313640704e-02 -8.814721309244677e-02 4.39603e-11 9.06221e-10 2 3.471808817191404e-01 3.471808820145475e-01 2.95407e-10 1.15248e-08 * 3 -1.063154442691235e+00 -1.063154442796929e+00 1.05693e-10 2.94971e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.328517817661891e+00 -1.328517817556611e+00 1.05280e-10 8.43760e-10 2 9.669098491376348e-01 9.669098489988415e-01 1.38793e-10 1.77788e-09 3 2.766975597947354e+00 2.766975598063256e+00 1.15902e-10 1.58413e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.527653013042230e-01 4.527653011966382e-01 1.07585e-10 7.07348e-09 2 -9.815311426464544e-01 -9.815311425105075e-01 1.35947e-10 5.68134e-09 3 1.017045168926040e+00 1.017045169025135e+00 9.90954e-11 5.41761e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -9.683783240255134e-02 -9.683783252412161e-02 1.21570e-10 1.37386e-09 2 2.065298944666564e+00 2.065298944309444e+00 3.57120e-10 8.82433e-10 3 -1.144008627501027e-01 -1.144008625256191e-01 2.24484e-10 1.51208e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.616418417485648e-01 -4.616418421301327e-01 3.81568e-10 2.70052e-09 2 1.655615791943850e-01 1.655615790265165e-01 1.67868e-10 1.04523e-09 3 -7.167053004942808e-01 -7.167053004705490e-01 2.37318e-11 6.26592e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.303662831210152e+00 1.303662831125861e+00 8.42912e-11 6.56051e-10 2 -2.769874145675972e+00 -2.769874145670192e+00 5.78027e-12 1.89131e-10 3 2.267304160926433e-01 2.267304160599736e-01 3.26697e-11 2.37171e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.426900417262835e+00 -1.426900417220070e+00 4.27656e-11 1.57146e-09 2 1.219395687293791e+00 1.219395687055494e+00 2.38297e-10 2.24596e-10 3 -5.137271526319215e-01 -5.137271525230345e-01 1.08887e-10 2.70798e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.015337058634264e+00 -1.015337058743814e+00 1.09550e-10 1.05651e-08 * 2 -2.651887029916317e+00 -2.651887029869477e+00 4.68399e-11 9.24692e-09 3 -1.997528319066715e+00 -1.997528319002529e+00 6.41855e-11 2.37701e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 3.153401178917015e+00 3.153401178944679e+00 2.76641e-11 1.07166e-09 2 3.059695626151779e+00 3.059695625984184e+00 1.67595e-10 1.94973e-09 3 -2.087872938839385e+00 -2.087872938932181e+00 9.27964e-11 7.84970e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.360610127579926e+00 -1.360610127753747e+00 1.73821e-10 1.59239e-08 * 2 -1.020154281371149e-02 -1.020154282842176e-02 1.47103e-11 1.38584e-09 3 2.226589827128792e+00 2.226589827196370e+00 6.75784e-11 2.27161e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.016721536245439e+00 -1.016721536269473e+00 2.40339e-11 4.81112e-09 2 2.258096876825219e+00 2.258096876920777e+00 9.55573e-11 1.05164e-09 3 2.706656234497550e+00 2.706656234499586e+00 2.03570e-12 3.33803e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.307372226952608e+00 2.307372227226593e+00 2.73985e-10 8.38886e-10 2 9.408264030964171e-01 9.408264034780252e-01 3.81608e-10 1.23846e-09 3 -2.213480021289894e+00 -2.213480021496158e+00 2.06264e-10 2.91882e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.528332435242223e-01 6.528332435235156e-01 7.06768e-13 4.31764e-10 2 -1.135773259428036e+00 -1.135773258807798e+00 6.20238e-10 2.28319e-09 3 -1.917705153461508e+00 -1.917705153517928e+00 5.64202e-11 4.79918e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.203012913932456e+00 -1.203012914027360e+00 9.49048e-11 4.10062e-09 2 4.720773064707597e-01 4.720773064920608e-01 2.13011e-11 1.02309e-09 3 -3.909676591372591e-01 -3.909676592250656e-01 8.78065e-11 6.14409e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.017557129574062e+00 -1.017557129495033e+00 7.90294e-11 1.41610e-09 2 9.850068848854260e-02 9.850068871078344e-02 2.22241e-10 2.33661e-09 3 -3.916870593150080e-01 -3.916870587185785e-01 5.96429e-10 6.22131e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.168826856434202e+00 1.168826856318034e+00 1.16167e-10 1.36485e-09 2 -6.576648867429614e-01 -6.576648867336161e-01 9.34530e-12 1.09474e-08 * 3 -7.446175981335538e-01 -7.446175981707990e-01 3.72452e-11 2.34256e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.165136396621902e-01 -4.165136401299941e-01 4.67804e-10 4.93347e-09 2 -1.227076107690268e+00 -1.227076107698599e+00 8.33134e-12 1.76725e-09 3 -7.382904242216969e-01 -7.382904241938388e-01 2.78580e-11 1.06142e-08 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 7.953695077160277e-01 7.953695077301786e-01 1.41509e-11 1.10249e-09 2 -9.739306199552984e-01 -9.739306197098673e-01 2.45431e-10 3.36807e-09 3 -9.959565976690222e-01 -9.959565976013532e-01 6.76690e-11 3.16953e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.454359214795213e-01 1.454359215476770e-01 6.81556e-11 2.40425e-09 2 4.405330249129047e-01 4.405330248543791e-01 5.85256e-11 5.99673e-10 3 -1.339629360791594e-01 -1.339629360355839e-01 4.35755e-11 1.06587e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.735755253015704e+00 -1.735755252455742e+00 5.59962e-10 1.98652e-08 * 2 -2.990850868593912e-01 -2.990850867954628e-01 6.39285e-11 3.97924e-09 3 2.779217954817716e+00 2.779217955098408e+00 2.80692e-10 7.27310e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -4.990019258989027e-01 -4.990019260627162e-01 1.63813e-10 9.88446e-10 2 -5.619633221843509e-01 -5.619633223159082e-01 1.31557e-10 8.14224e-10 3 7.458985942419711e-01 7.458985940303771e-01 2.11594e-10 1.03301e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -6.712821590223574e-01 -6.712821592943485e-01 2.71991e-10 6.49334e-10 2 1.158983942516007e+00 1.158983942715381e+00 1.99374e-10 2.10049e-09 3 -1.540128197312703e-01 -1.540128197243178e-01 6.95249e-12 1.49264e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.093598679552718e-01 8.093598680892837e-01 1.34012e-10 7.32172e-10 2 -7.301344342644887e-01 -7.301344346957286e-01 4.31240e-10 3.96122e-09 3 -1.090357318494956e+00 -1.090357318687887e+00 1.92930e-10 1.09685e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.60928e-08 max{(|F_model|+|F_numer|)/2, 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 = Al Ni | a0 = 3.64139226255 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -7.157611243815395e-01 -7.066686127491637e-01 9.09251e-03 4.28429e-10 2 -7.273568280621628e-01 -6.802955340372241e-01 4.70613e-02 9.51705e-10 3 7.797948894147405e-01 8.739173959946056e-01 9.41225e-02 1.65017e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 2.916361626043994e+00 2.845361352876566e+00 7.10003e-02 1.07024e-08 2 -1.326534118120774e+00 -1.344747529956348e+00 1.82134e-02 1.01553e-09 3 -1.488592058686240e+00 -1.457511978753372e+00 3.10801e-02 1.12635e-08 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.085498863464059e+00 -1.085628309116202e+00 1.29446e-04 1.87739e-09 2 -1.526980738291121e+00 -1.518280833058205e+00 8.69991e-03 3.32096e-10 3 -1.776458520889717e+00 -1.834222955741341e+00 5.77644e-02 8.97641e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.618006096389533e-01 -3.361762191481880e-01 2.56244e-02 2.34200e-09 2 -1.685711666988907e+00 -1.575934430577427e+00 1.09777e-01 7.44163e-10 3 1.542185886921603e+00 1.368413996565513e+00 1.73772e-01 4.84072e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.900993528825165e-01 -2.393338005271044e-01 5.07656e-02 8.08478e-10 2 7.905047761191611e-01 7.579679344388398e-01 3.25368e-02 5.98760e-09 3 6.821500535969643e-01 6.552007221685517e-01 2.69493e-02 5.99652e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.547051025797598e-01 -9.386954976400389e-01 1.60096e-02 1.29178e-09 2 -1.029811643540474e+00 -1.025730221392057e+00 4.08142e-03 5.68829e-09 3 -3.080357642955096e-01 -3.196412859194463e-01 1.16055e-02 9.32426e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.096175934174670e+00 2.151510055135411e+00 5.53341e-02 4.10338e-09 2 -2.647551961036428e-01 -2.680286425974092e-01 3.27345e-03 1.72063e-09 3 -2.226824846032724e+00 -2.099534973729885e+00 1.27290e-01 1.67349e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 8.893800360283712e-01 8.027496469166570e-01 8.66304e-02 1.30803e-08 2 2.804942240360917e+00 2.802936287765401e+00 2.00595e-03 1.43292e-08 3 -1.189385305881037e+00 -1.053041040918504e+00 1.36344e-01 3.58030e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.969659816499338e+00 -1.973274150979079e+00 3.61433e-03 7.15597e-10 2 1.261718563898873e+00 1.196450594862601e+00 6.52680e-02 2.87285e-09 3 -2.194799451547213e+00 -2.090605794710408e+00 1.04194e-01 2.56536e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.248781569989174e+00 -2.241407475167748e+00 7.37409e-03 1.27052e-08 2 1.178579694477417e+00 1.210075705224419e+00 3.14960e-02 6.75863e-09 3 -5.203750685846481e-01 -5.582973607196128e-01 3.79223e-02 2.53320e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -9.645500379225400e-01 -9.625960988750785e-01 1.95394e-03 1.11300e-09 2 -1.005604570783838e+00 -1.067479100657994e+00 6.18745e-02 9.65113e-09 3 3.726839062191194e+00 3.772215649767245e+00 4.53766e-02 6.14774e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 9.060274994377214e-01 8.736669622632982e-01 3.23605e-02 4.70615e-09 2 3.837575559079729e-01 3.934085108613676e-01 9.65095e-03 8.40700e-09 3 6.847288060816014e-01 6.538878780627809e-01 3.08409e-02 4.84008e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.681235863410650e+00 2.631821360619348e+00 4.94145e-02 2.10567e-09 2 -2.643184270183687e+00 -2.675005840579082e+00 3.18216e-02 4.36751e-09 3 -2.244815901016210e+00 -2.260839253285848e+00 1.60234e-02 1.51013e-08 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.797339823496232e-01 -8.643659694007407e-01 1.53680e-02 1.03698e-09 2 -7.560798789366766e-01 -7.330680365953294e-01 2.30118e-02 1.28188e-08 3 8.724108296457422e-01 9.409937854258552e-01 6.85830e-02 4.06524e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.124929681695904e+00 -1.098782286276385e+00 2.61474e-02 2.81022e-08 2 7.771504331373018e-01 8.837199550266073e-01 1.06570e-01 8.79489e-09 3 1.405117495802827e+00 1.371588982020194e+00 3.35285e-02 7.09636e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.197440117530118e+00 2.155910073899156e+00 4.15300e-02 1.33248e-09 2 2.598996211973285e+00 2.630239702614800e+00 3.12435e-02 2.28380e-09 3 9.264028248473937e-01 9.725262978153063e-01 4.61235e-02 1.13813e-08 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.080850362050005e+00 1.114478807546303e+00 3.36284e-02 1.58528e-09 2 1.436154802965708e+00 1.475233397117942e+00 3.90786e-02 8.59226e-09 3 -8.495736208611511e-02 -9.101402542346951e-02 6.05666e-03 9.04520e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.917104043418008e-01 -6.506455972536705e-01 2.41065e-01 4.54133e-09 2 2.184831544739306e+00 2.117129740698501e+00 6.77018e-02 4.82906e-09 3 1.874625715766302e+00 2.011472113210638e+00 1.36846e-01 2.52815e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.020760283173676e+00 1.023136112133709e+00 2.37583e-03 1.54859e-08 2 -2.322094251644289e-01 -2.235984196085374e-01 8.61101e-03 1.54770e-09 3 -9.749313784307000e-01 -9.836889505266841e-01 8.75757e-03 4.74889e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -5.874681987950465e-01 -5.838265022426531e-01 3.64170e-03 5.35530e-09 2 -1.431895361683455e-01 -1.817434582247968e-01 3.85539e-02 1.26753e-08 3 -9.114432508716618e-01 -9.090949612662133e-01 2.34829e-03 2.32520e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.529001694921655e+00 -1.653355020082694e+00 1.24353e-01 8.35080e-09 2 -1.277523766516231e+00 -1.162346900788889e+00 1.15177e-01 5.17368e-09 3 2.836916059465205e+00 2.791073039655761e+00 4.58430e-02 2.33048e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -3.897940397974353e-01 -5.107409303929230e-01 1.20947e-01 1.57055e-09 2 9.072430190119802e-01 7.831418221257308e-01 1.24101e-01 4.89326e-10 3 4.338528687371284e-01 4.011613094349640e-01 3.26916e-02 2.71515e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.964408151138450e-01 -7.663215157345299e-01 3.01193e-02 9.31757e-10 2 7.695538089169653e-01 7.774003663722122e-01 7.84656e-03 4.17461e-09 3 -9.686374951595256e-01 -1.000068871697049e+00 3.14314e-02 1.52001e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -7.558760979610955e-01 -8.010708944786372e-01 4.51948e-02 4.20463e-10 2 -1.739070120631439e+00 -1.727505458942338e+00 1.15647e-02 1.45761e-09 3 1.225585958766104e+00 1.122999667930087e+00 1.02586e-01 5.49124e-08 * ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.508822949734071e-01 -7.522460473124338e-01 1.36375e-03 4.05238e-09 2 -3.654485435339767e-01 -4.084386352914597e-01 4.29901e-02 1.10071e-09 3 -1.111969756219667e+00 -1.189401750976486e+00 7.74320e-02 9.16962e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -7.545619074457840e-01 -9.026623493015075e-01 1.48100e-01 8.66268e-09 2 6.743921432668254e-02 -3.684006672280601e-02 1.04279e-01 1.78074e-09 3 -1.196719327141136e+00 -1.125822446782937e+00 7.08969e-02 1.14001e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 2.655496822664977e+00 2.695229390691236e+00 3.97326e-02 7.08344e-10 2 -1.237473478596557e+00 -1.163282330947916e+00 7.41911e-02 2.54027e-08 3 1.301560535138102e+00 1.226263125682508e+00 7.52974e-02 1.34956e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -3.235347091856945e-01 -3.004961936622265e-01 2.30385e-02 4.02910e-09 2 8.755188373474719e-01 9.047112394346860e-01 2.91924e-02 1.99996e-08 3 -1.194713649092076e-01 -1.670969202491322e-01 4.76256e-02 1.15138e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.363105103190305e+00 -1.395215901914425e+00 3.21108e-02 2.46668e-09 2 -4.995178439219404e-01 -5.417449953524968e-01 4.22272e-02 6.57432e-09 3 -1.782953241725379e+00 -1.801207043878081e+00 1.82538e-02 1.54983e-08 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.503514328946822e+00 1.574869748386485e+00 7.13554e-02 1.69923e-09 2 1.279711825831233e+00 1.297900997323482e+00 1.81892e-02 3.49566e-09 3 -6.163916605521979e-01 -6.329544979533461e-01 1.65628e-02 6.95380e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.175057519605883e+00 1.159269874081993e+00 1.57876e-02 8.38007e-09 2 -3.994507259595893e-01 -4.243145746994393e-01 2.48638e-02 1.94364e-08 3 9.360939906777825e-01 9.460120544340419e-01 9.91806e-03 2.78695e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.844049859374118e-01 -2.644940376686826e-01 1.19911e-01 7.97368e-09 2 -4.562001775104857e-01 -4.719312546021539e-01 1.57311e-02 1.11320e-09 3 4.884967769761968e-01 4.663181307347801e-01 2.21786e-02 5.46513e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.