!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtAl__MO_793141037706_001 Supported species : Al Pt 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 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525777781686e-01 3.436525777789869e-01 8.18290e-13 1.29645e-10 2 -2.618081017011045e-02 -2.618081015340513e-02 1.67053e-11 5.11539e-10 3 3.437085397879976e-02 3.437085397977920e-02 9.79432e-13 9.33449e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099492507753e-01 -8.101099492662897e-01 1.55144e-11 4.23597e-11 2 8.600115966861267e-01 8.600115966830484e-01 3.07832e-12 1.08701e-09 3 3.127577224606043e-01 3.127577224581807e-01 2.42362e-12 1.21687e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242116206413917e-02 -8.242116208277357e-02 1.86344e-11 4.87705e-11 2 -4.844084502501719e-02 -4.844084502496743e-02 4.97519e-14 2.67754e-10 3 -2.547484676052219e-01 -2.547484676009412e-01 4.28074e-12 2.62076e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983907002141912e-01 4.983907002116579e-01 2.53331e-12 1.03228e-10 2 2.408672128817227e-01 2.408672128883001e-01 6.57743e-12 5.91383e-09 * 3 3.779437285394285e-01 3.779437285864135e-01 4.69850e-11 1.19979e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111756256044e-01 7.931111756167940e-01 8.81040e-12 1.58197e-10 2 -3.817071939783069e-01 -3.817071939834458e-01 5.13889e-12 1.11304e-10 3 2.806998974543358e-01 2.806998974736112e-01 1.92754e-11 1.85397e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254865405252e-01 -3.438254865339140e-01 6.61121e-12 6.17092e-11 2 2.501152999981243e-01 2.501153000068961e-01 8.77176e-12 4.75690e-11 3 3.380287206420653e-01 3.380287206445906e-01 2.52531e-12 1.32266e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681449334811e-01 2.574681449210906e-01 1.23905e-11 5.62612e-11 2 -1.219046715552038e+00 -1.219046715552729e+00 6.90559e-13 4.25471e-11 3 -1.651118845193655e+00 -1.651118845190873e+00 2.78222e-12 2.68806e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221783412804075e-01 -7.221783412846984e-01 4.29090e-12 2.52729e-10 2 -4.748263224135196e-01 -4.748263224002397e-01 1.32799e-11 3.38056e-10 3 -7.562197625266517e-01 -7.562197625503866e-01 2.37349e-11 1.23787e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288843080301614e-02 4.288843079600189e-02 7.01425e-12 4.85724e-11 2 -1.188167759371604e+00 -1.188167759354869e+00 1.67346e-11 7.64986e-09 * 3 -1.184618123110402e+00 -1.184618123108427e+00 1.97442e-12 6.54534e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398642150248488e-01 -5.398642150233884e-01 1.46039e-12 1.07804e-10 2 4.980765941934547e-01 4.980765942147646e-01 2.13099e-11 1.10833e-10 3 -7.222687285192682e-01 -7.222687285161937e-01 3.07443e-12 1.38275e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753141176417e-01 -3.572753141406754e-01 2.30337e-11 4.54618e-09 * 2 -8.581020428157491e-01 -8.581020428254961e-01 9.74698e-12 7.05590e-11 3 7.845981436853157e-01 7.845981437066596e-01 2.13439e-11 1.44588e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596029173342349e-02 2.596029174112931e-02 7.70582e-12 4.67028e-10 2 1.245097615522764e+00 1.245097615516435e+00 6.32916e-12 1.10157e-10 3 7.763445631480672e-01 7.763445631343584e-01 1.37088e-11 1.20286e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365341809758511e-01 -5.365341809408392e-01 3.50120e-11 7.02592e-11 2 -1.200162067396884e+00 -1.200162067398475e+00 1.59073e-12 1.27391e-10 3 -1.957549988117834e+00 -1.957549988124233e+00 6.39955e-12 1.86318e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988777900417583e-02 8.988777901387965e-02 9.70382e-12 5.07242e-11 2 4.855437212839862e-01 4.855437212635159e-01 2.04703e-11 2.36690e-11 3 -1.387145019222565e-01 -1.387145019273343e-01 5.07783e-12 1.30061e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761450999452695e+00 1.761450999408679e+00 4.40157e-11 4.78408e-10 2 -6.436069466496814e-01 -6.436069466455872e-01 4.09428e-12 2.91077e-10 3 7.520277243339391e-01 7.520277243224047e-01 1.15343e-11 6.19856e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495245216215e-01 5.978495245525152e-01 3.08936e-11 1.73008e-09 * 2 1.336599614438930e+00 1.336599614441797e+00 2.86726e-12 5.43354e-11 3 8.753612645036402e-01 8.753612644765491e-01 2.70911e-11 1.45333e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924801579920e-01 4.232924801452664e-01 1.27257e-11 8.62498e-11 2 3.604714563990837e-01 3.604714563963042e-01 2.77950e-12 1.44308e-11 3 -9.557914939476014e-02 -9.557914939449656e-02 2.63581e-13 4.65824e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049840264973078e-01 -5.049840264957116e-01 1.59617e-12 5.18006e-10 2 4.028592378991817e-01 4.028592379416375e-01 4.24559e-11 4.51109e-11 3 1.019487409242608e+00 1.019487409189535e+00 5.30738e-11 1.77272e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143803070710e-01 2.575143803036513e-01 3.41971e-12 1.07637e-09 2 3.794699640080649e-01 3.794699639905803e-01 1.74846e-11 3.53566e-10 3 -4.713116995951241e-01 -4.713116995942807e-01 8.43436e-13 1.69030e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062914125207773e-01 4.062914125081035e-01 1.26739e-11 2.31988e-11 2 3.113003415014676e-01 3.113003415018741e-01 4.06564e-13 4.88734e-11 3 -4.575011150168879e-01 -4.575011150183030e-01 1.41509e-12 7.89316e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520289133142010e-01 -9.520289132837606e-01 3.04404e-11 2.38710e-09 * 2 4.430034630478637e-02 4.430034632280948e-02 1.80231e-11 1.10211e-10 3 8.201315897963237e-01 8.201315898710863e-01 7.47625e-11 1.49463e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278506954202e-01 2.873278507069596e-01 1.15394e-11 2.75918e-10 2 1.511178822428332e+00 1.511178822478192e+00 4.98597e-11 7.58731e-11 3 1.447152319238931e+00 1.447152319288528e+00 4.95972e-11 2.54594e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440678199132e-01 -3.449440678387617e-01 1.88486e-11 6.65534e-11 2 3.006117620890759e-01 3.006117621077532e-01 1.86773e-11 2.46217e-10 3 -3.734060347948041e-01 -3.734060347471958e-01 4.76083e-11 2.93361e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371012141349e-02 7.546371012879928e-02 7.38579e-12 1.84646e-11 2 -5.937056671529708e-04 -5.937056782319576e-04 1.10790e-11 6.28413e-10 3 -6.192852559705164e-01 -6.192852559621835e-01 8.33289e-12 5.22939e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449926969014e-01 -3.619449926899140e-01 6.98747e-12 1.49089e-09 2 -8.543635987925017e-01 -8.543635988219326e-01 2.94309e-11 5.07598e-10 3 2.198724628463386e-01 2.198724628327354e-01 1.36032e-11 1.45910e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059973155013e-01 -4.995059973285123e-01 1.30110e-11 7.10867e-10 2 1.019971382645736e+00 1.019971382613695e+00 3.20415e-11 3.36824e-09 * 3 -7.917960975596938e-01 -7.917960975459949e-01 1.36989e-11 1.79332e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695348532973528e-01 5.695348533104151e-01 1.30623e-11 1.28014e-10 2 -2.394437021741479e+00 -2.394437021788088e+00 4.66089e-11 6.44379e-10 3 7.839689676147791e-01 7.839689675995773e-01 1.52017e-11 2.44766e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446234680363958e-01 -5.446234680494453e-01 1.30495e-11 1.43233e-10 2 6.944340814701587e-01 6.944340814704009e-01 2.42140e-13 3.48669e-11 3 -2.318279223657685e-01 -2.318279223797143e-01 1.39457e-11 5.70936e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919477541191e-01 -2.440919478337609e-01 7.96418e-11 8.58419e-10 2 -7.057629582510309e-01 -7.057629582648147e-01 1.37839e-11 9.11375e-10 3 6.755892023811944e-01 6.755892023861736e-01 4.97924e-12 1.52940e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998221429038806e-02 -7.998221429095004e-02 5.61981e-13 1.11826e-10 2 6.365059544845194e-01 6.365059544752060e-01 9.31344e-12 1.17382e-10 3 -3.994793941741123e-01 -3.994793941437859e-01 3.03264e-11 1.36302e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127878177827e-02 -7.196127882492123e-02 4.31430e-11 1.02845e-10 2 -9.584853233711357e-01 -9.584853233522528e-01 1.88829e-11 8.84384e-11 3 4.908345934478448e-01 4.908345934800766e-01 3.22318e-11 6.09298e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661912445942923e-01 5.661912446427277e-01 4.84355e-11 2.03288e-10 2 3.764683069606953e-01 3.764683069884105e-01 2.77152e-11 1.33943e-10 3 1.162559225527424e-01 1.162559225465397e-01 6.20272e-12 1.19605e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 1.86607e-08 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 = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.304500745019204e+00 1.304500745020180e+00 9.75664e-13 3.49472e-09 * 2 1.449201870985355e+00 1.449201871004788e+00 1.94325e-11 1.21289e-09 3 1.442006279225248e+00 1.442006279226735e+00 1.48659e-12 1.96048e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.081234724044719e+00 2.081234724099514e+00 5.47953e-11 1.82000e-10 2 -2.506196297335394e+00 -2.506196297365422e+00 3.00280e-11 1.99949e-10 3 5.230979540625833e-01 5.230979540354621e-01 2.71212e-11 1.29838e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -1.041004726148735e+00 -1.041004726158349e+00 9.61342e-12 7.85656e-11 2 1.608479021035599e+00 1.608479021046945e+00 1.13463e-11 3.03053e-11 3 9.330944161385357e-01 9.330944161537841e-01 1.52484e-11 1.33898e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.080302682410244e+00 1.080302682444188e+00 3.39442e-11 1.15910e-09 2 4.967181582511470e-01 4.967181582525469e-01 1.39988e-12 3.04565e-10 3 -1.433958429081191e+00 -1.433958429152765e+00 7.15741e-11 2.64397e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.338482280946627e+00 -1.338482280940929e+00 5.69855e-12 9.14208e-09 * 2 -1.975788318713092e+00 -1.975788318744531e+00 3.14395e-11 1.83306e-08 * 3 -3.425295389480130e+00 -3.425295389486257e+00 6.12754e-12 4.08155e-09 * ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.235585940746520e+00 1.235585940785743e+00 3.92235e-11 4.30472e-10 2 9.412558194661379e-01 9.412558194757239e-01 9.58600e-12 1.34488e-09 3 -2.541874196135324e+00 -2.541874196143780e+00 8.45546e-12 5.72475e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.502552089938209e+00 4.502552089967725e+00 2.95168e-11 2.33040e-10 2 -4.351480766149778e+00 -4.351480766156560e+00 6.78213e-12 3.54862e-10 3 2.557090721146326e+00 2.557090721130308e+00 1.60174e-11 2.04012e-08 * ----------------------------------------------------------------------------------------------------- 8 Pt 1 -7.878643457339683e+00 -7.878643457219801e+00 1.19882e-10 8.82678e-10 2 2.070251356884235e+00 2.070251356873394e+00 1.08415e-11 5.76089e-10 3 2.826588959474059e+00 2.826588959231826e+00 2.42234e-10 6.58364e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -7.627293139829950e-01 -7.627293139829288e-01 6.62803e-14 3.05707e-10 2 1.922486254049672e+00 1.922486254020228e+00 2.94440e-11 5.00680e-10 3 1.925267896218122e+00 1.925267896229326e+00 1.12037e-11 3.86070e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -7.985582948193246e-02 -7.985582947351079e-02 8.42167e-12 9.08030e-10 2 -1.361069224090572e+00 -1.361069224109179e+00 1.86069e-11 1.51780e-10 3 9.456901266654200e-01 9.456901265684358e-01 9.69842e-11 1.50828e-09 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -2.123320852820307e+00 -2.123320852895038e+00 7.47304e-11 1.10955e-09 2 3.515768626710817e+00 3.515768626744895e+00 3.40785e-11 2.13841e-10 3 -2.012526498172913e+00 -2.012526498107437e+00 6.54756e-11 1.00189e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.925606799395842e+00 1.925606799410499e+00 1.46574e-11 1.20723e-09 2 -1.512166955232601e+00 -1.512166955214560e+00 1.80402e-11 3.32921e-09 * 3 2.507938196634795e-01 2.507938196694561e-01 5.97661e-12 5.13779e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.956470000680857e+00 -3.956470000732017e+00 5.11600e-11 5.97231e-10 2 -1.521663278968378e+00 -1.521663278963448e+00 4.92983e-12 1.35260e-10 3 -2.617741257013510e+00 -2.617741257048055e+00 3.45457e-11 1.25037e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.270524175152403e+00 2.270524175083967e+00 6.84364e-11 7.89134e-10 2 1.128908630533606e+00 1.128908630546614e+00 1.30076e-11 4.99079e-10 3 4.226044797377490e-02 4.226044798831963e-02 1.45447e-11 1.43257e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.559719202928104e+00 2.559719202944666e+00 1.65619e-11 5.81015e-11 2 3.356676582481933e+00 3.356676582507940e+00 2.60072e-11 2.04200e-10 3 7.863247609132839e-05 7.863248110887996e-05 5.01755e-12 2.75839e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.090791338486019e+00 -1.090791338456040e+00 2.99791e-11 5.92467e-10 2 3.104682972707605e-01 3.104682973292659e-01 5.85054e-11 2.21635e-09 3 1.815422240797175e+00 1.815422240972529e+00 1.75354e-10 6.27107e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.498567566548072e+00 1.498567566532398e+00 1.56741e-11 3.47916e-10 2 -2.917016630214709e+00 -2.917016629974345e+00 2.40364e-10 6.34204e-10 3 -3.135639147085209e+00 -3.135639147077990e+00 7.21911e-12 5.36319e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -5.692709327766186e-01 -5.692709327905813e-01 1.39627e-11 1.60819e-09 2 -6.147032099049549e+00 -6.147032099049474e+00 7.54952e-14 1.54597e-10 3 -1.165083362942183e+00 -1.165083363028415e+00 8.62326e-11 6.17703e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.305472197424591e+00 2.305472197419018e+00 5.57376e-12 4.37692e-10 2 -1.664114215600232e+00 -1.664114215581836e+00 1.83962e-11 8.66816e-11 3 -1.297383216871641e+00 -1.297383216883181e+00 1.15401e-11 4.50444e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.828122457161815e+00 -2.828122457161923e+00 1.08358e-13 3.84337e-10 2 5.999979162875629e+00 5.999979162862128e+00 1.35012e-11 6.02580e-10 3 3.490409531152190e+00 3.490409531241137e+00 8.89466e-11 3.58943e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.753660907930907e+00 -1.753660907873339e+00 5.75675e-11 3.94783e-10 2 -1.320588595488898e+00 -1.320588595439725e+00 4.91733e-11 6.20401e-10 3 -1.289005906019602e+00 -1.289005906006407e+00 1.31952e-11 2.96996e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.811330997297669e+00 1.811330997238351e+00 5.93179e-11 3.03936e-10 2 -1.800203593711471e+00 -1.800203593618056e+00 9.34148e-11 8.26681e-10 3 1.838962621982210e+00 1.838962621959938e+00 2.22717e-11 1.24084e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 1.134210825665417e+00 1.134210825668588e+00 3.17102e-12 1.65983e-11 2 -3.605826280442170e-02 -3.605826282500333e-02 2.05816e-11 5.94178e-11 3 -4.529348064903311e-01 -4.529348065175156e-01 2.71844e-11 4.61401e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -2.524907862153288e+00 -2.524907862142258e+00 1.10294e-11 3.60534e-11 2 -2.839493951508543e-02 -2.839493951417723e-02 9.08194e-13 2.97912e-10 3 2.666894688152944e+00 2.666894688167179e+00 1.42357e-11 7.64663e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -2.082041513808078e+00 -2.082041513752696e+00 5.53824e-11 5.06422e-10 2 -1.030122649147967e+00 -1.030122649178829e+00 3.08613e-11 4.91069e-10 3 -2.337467834769866e+00 -2.337467834790729e+00 2.08629e-11 1.12226e-09 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -8.319428377086137e-01 -8.319428378286273e-01 1.20014e-10 1.74922e-10 2 8.239392768725459e-02 8.239392771923197e-02 3.19774e-11 4.15585e-10 3 -1.809175831169279e-01 -1.809175834255800e-01 3.08652e-10 8.59059e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -4.470823589270039e+00 -4.470823589303076e+00 3.30367e-11 2.00821e-10 2 1.601253710159346e+00 1.601253710293937e+00 1.34591e-10 6.61762e-10 3 7.194072534546959e+00 7.194072534534969e+00 1.19904e-11 5.67582e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 2.611980771742539e+00 2.611980771707149e+00 3.53904e-11 1.17251e-09 2 -9.902659197109399e-01 -9.902659195919205e-01 1.19019e-10 5.45976e-10 3 -1.314280657673205e+00 -1.314280657701338e+00 2.81337e-11 9.08292e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 7.153133200838180e+00 7.153133200832079e+00 6.10090e-12 8.04623e-10 2 3.879273690311265e+00 3.879273690302682e+00 8.58291e-12 1.91318e-10 3 -4.806507033415544e+00 -4.806507033399731e+00 1.58131e-11 1.27971e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.621496227662903e-01 -8.621496226983324e-01 6.79579e-11 4.01566e-10 2 1.398613220423379e-01 1.398613220385872e-01 3.75069e-12 1.86789e-10 3 1.061858572608218e+00 1.061858572575360e+00 3.28582e-11 2.06228e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 6.562617760784230e-01 6.562617760072760e-01 7.11470e-11 1.02010e-10 2 1.682421945418001e+00 1.682421945402563e+00 1.54383e-11 4.91200e-11 3 -7.147169056190257e-01 -7.147169056461746e-01 2.71489e-11 1.17897e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.323382823266861e-02 6.323382818964331e-02 4.30253e-11 1.09087e-09 2 -1.023236630430008e+00 -1.023236630425857e+00 4.15112e-12 5.42442e-11 3 -7.882572183967334e-01 -7.882572184403134e-01 4.35800e-11 5.15518e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 6.38102e-08 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 = Al Pt | a0 = 3.8722011695317633 | (Configuration in file "config-AlPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.322397407907809e+00 1.322397407898117e+00 9.69247e-12 1.21533e-10 2 1.362042393453230e+00 1.362042393426455e+00 2.67755e-11 6.16955e-11 3 1.114083566046604e+00 1.114083566046686e+00 8.12683e-14 6.10583e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.549848184274540e+00 -1.549848184282147e+00 7.60680e-12 1.63038e-10 2 -1.912497612656349e+00 -1.912497612581592e+00 7.47566e-11 2.27806e-10 3 -9.498169494269268e-01 -9.498169494453118e-01 1.83850e-11 1.41887e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.159597547059619e+00 1.159597547053651e+00 5.96745e-12 8.25697e-11 2 -1.509085598354450e+00 -1.509085598369640e+00 1.51896e-11 1.17422e-10 3 -1.168986087691716e+00 -1.168986087721002e+00 2.92855e-11 3.31664e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -2.223549394740593e+00 -2.223549394712401e+00 2.81921e-11 1.75595e-10 2 -7.387639483791374e-01 -7.387639483761043e-01 3.03313e-12 3.60850e-10 3 -4.360750812735521e-01 -4.360750812568374e-01 1.67147e-11 2.50998e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -4.721815591152335e-01 -4.721815590934899e-01 2.17436e-11 3.44559e-10 2 4.642241004123007e-01 4.642241003724867e-01 3.98140e-11 3.15481e-10 3 2.600842273834835e-01 2.600842273796226e-01 3.86091e-12 8.38101e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.780830889581802e+00 2.780830889496682e+00 8.51204e-11 3.02766e-09 * 2 -8.939460580324086e-01 -8.939460581246524e-01 9.22439e-11 4.89983e-10 3 -1.629482175267877e+00 -1.629482175273683e+00 5.80602e-12 1.28351e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.049564084317599e+00 -1.049564084295612e+00 2.19869e-11 3.41768e-09 * 2 1.083450190894072e+00 1.083450190896554e+00 2.48268e-12 8.58298e-11 3 3.550436072641824e-01 3.550436072738344e-01 9.65195e-12 2.35274e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.610981863474196e+00 -4.610981863439053e+00 3.51426e-11 4.73119e-10 2 -4.083773619573678e+00 -4.083773619603064e+00 2.93863e-11 3.21918e-10 3 4.471775659833209e+00 4.471775659873372e+00 4.01634e-11 2.29303e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.379499892878591e+00 1.379499892869238e+00 9.35296e-12 4.99272e-10 2 -7.720302975271066e-01 -7.720302975103764e-01 1.67302e-11 9.87815e-10 3 4.473128024642387e-01 4.473128025013829e-01 3.71442e-11 6.12697e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -5.355226187202787e+00 -5.355226187200089e+00 2.69740e-12 7.58575e-11 2 6.364336695542628e-01 6.364336695604398e-01 6.17695e-12 1.66325e-11 3 -6.068691409282855e+00 -6.068691409293915e+00 1.10605e-11 3.29321e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -9.475296478277649e-01 -9.475296478223427e-01 5.42222e-12 2.63099e-10 2 1.560166258655044e+00 1.560166258653275e+00 1.76903e-12 8.60465e-11 3 -1.080885396800172e-01 -1.080885396632097e-01 1.68075e-11 1.61677e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.908273124764941e-01 -3.908273124825097e-01 6.01558e-12 1.37784e-10 2 -2.910785687899416e-01 -2.910785688825779e-01 9.26363e-11 8.72762e-10 3 1.868547352585617e+00 1.868547352624156e+00 3.85383e-11 3.63605e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.284704280472305e+00 1.284704280455034e+00 1.72713e-11 3.95391e-09 * 2 2.448371010013190e+00 2.448371009997726e+00 1.54641e-11 7.52466e-10 3 -2.191299854892178e+00 -2.191299854762395e+00 1.29783e-10 3.06119e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -8.965755337890066e-01 -8.965755337895889e-01 5.82312e-13 1.98150e-10 2 -8.308853214082919e-01 -8.308853214124536e-01 4.16178e-12 2.19665e-11 3 1.268896095922815e+00 1.268896095930154e+00 7.33835e-12 1.94234e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.059877221295084e+00 3.059877221283687e+00 1.13971e-11 1.05624e-10 2 2.380223265500281e+00 2.380223265519130e+00 1.88489e-11 6.24726e-10 3 -1.707991480732109e+00 -1.707991480486689e+00 2.45420e-10 5.53896e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 7.851837845523688e+00 7.851837845425582e+00 9.81064e-11 8.67116e-10 2 3.732541445557817e-01 3.732541445532752e-01 2.50644e-12 2.90574e-10 3 6.504742294339441e+00 6.504742294123091e+00 2.16350e-10 1.26839e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.351938094123670e-01 -5.351938094042606e-01 8.10640e-12 1.61341e-10 2 -4.832003043770172e-01 -4.832003043275901e-01 4.94271e-11 1.11574e-10 3 -5.808189338794996e-01 -5.808189338574433e-01 2.20562e-11 1.37684e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.957025724218327e+00 1.957025724223949e+00 5.62261e-12 5.94440e-10 2 1.905561667403010e-01 1.905561666870275e-01 5.32734e-11 1.41193e-10 3 -1.202001987702621e+00 -1.202001987730174e+00 2.75533e-11 8.51750e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 1.144169566958896e+00 1.144169566953775e+00 5.12124e-12 1.88605e-10 2 -6.276718020706624e-01 -6.276718020852299e-01 1.45675e-11 1.45701e-09 3 -2.025944911441414e-01 -2.025944911254619e-01 1.86794e-11 4.06667e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.688515741218885e+00 -1.688515741177592e+00 4.12936e-11 4.09891e-10 2 1.264496436359765e+00 1.264496436308470e+00 5.12943e-11 8.73840e-10 3 2.177354858443155e+00 2.177354858494279e+00 5.11244e-11 1.20238e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.930793018155547e+00 -1.930793017944795e+00 2.10752e-10 2.87030e-10 2 -1.822292355332155e+00 -1.822292355336308e+00 4.15290e-12 4.79295e-10 3 -1.647390956002168e+00 -1.647390955984338e+00 1.78300e-11 5.44845e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.430259487851071e+00 2.430259487783211e+00 6.78608e-11 3.27685e-10 2 1.807079892628376e+00 1.807079892604590e+00 2.37865e-11 5.94108e-10 3 -1.871391470544817e+00 -1.871391470488355e+00 5.64617e-11 1.93139e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.343235219052593e-01 5.343235219084177e-01 3.15836e-12 9.17256e-11 2 -5.155023625092002e-01 -5.155023625130628e-01 3.86258e-12 5.95467e-11 3 9.858377159086266e-01 9.858377159424417e-01 3.38152e-11 7.21551e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -7.108818442800556e-01 -7.108818441215523e-01 1.58503e-10 3.82896e-10 2 1.889144042097072e-01 1.889144042062849e-01 3.42226e-12 8.88164e-10 3 2.007617912218389e+00 2.007617912217091e+00 1.29807e-12 3.00266e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.411195174871634e-01 -6.411195174804705e-01 6.69298e-12 2.13725e-09 * 2 1.697241502361493e+00 1.697241502339214e+00 2.22795e-11 1.67587e-10 3 1.449009176178797e-01 1.449009174076306e-01 2.10249e-10 4.65808e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -9.393630813926228e-01 -9.393630813828084e-01 9.81437e-12 5.49760e-09 * 2 1.017965209894663e-01 1.017965210164860e-01 2.70197e-11 5.48092e-10 3 -1.299392287195620e+00 -1.299392287198118e+00 2.49845e-12 5.77707e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.130116111771043e+00 1.130116111781849e+00 1.08067e-11 3.56890e-10 2 -1.999519090924240e+00 -1.999519090945184e+00 2.09448e-11 3.40618e-10 3 1.450307472869569e+00 1.450307472771079e+00 9.84901e-11 3.72533e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 5.548554484427252e-01 5.548554484431818e-01 4.56635e-13 1.06203e-10 2 7.122244261865446e-02 7.122244261937649e-02 7.22034e-13 1.85127e-10 3 -1.382395331709887e+00 -1.382395331701799e+00 8.08797e-12 6.39795e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.498805737836653e+00 -1.498805737790958e+00 4.56954e-11 3.17667e-10 2 9.930122161296561e-01 9.930122161429098e-01 1.32537e-11 5.59885e-10 3 2.749229895067701e-01 2.749229895218848e-01 1.51147e-11 6.13867e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.872291347270436e-01 -2.872291346591491e-01 6.78945e-11 6.67047e-10 2 3.367435432527889e-01 3.367435430753450e-01 1.77444e-10 7.46186e-10 3 -1.206558076726222e-02 -1.206558062819486e-02 1.39067e-10 7.07880e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -6.411153373473855e-01 -6.411153373821153e-01 3.47299e-11 6.66560e-10 2 -2.913421057875664e-01 -2.913421057301078e-01 5.74585e-11 1.03741e-10 3 -5.828941369275530e-01 -5.828941369329714e-01 5.41844e-12 7.74874e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.201939567902847e-01 -2.201939567705493e-01 1.97354e-11 4.95467e-10 2 -1.876391126061681e-01 -1.876391125771570e-01 2.90110e-11 3.76137e-10 3 -2.900507182831799e-01 -2.900507182707016e-01 1.24783e-11 5.61535e-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 = 3: |F_model - F_numer| error = ----------------------- = 1.15260e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.38102e-08 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 6.38102e-08 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.