!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MaiselKoZhang_2017_VNiTi__MO_744610363128_001 Supported species : Ni Ti V 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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.280328767356949e-01 4.280328767330589e-01 2.63600e-12 1.11622e-10 2 -2.782440375818188e-01 -2.782440375821094e-01 2.90545e-13 6.83984e-11 3 -2.427589046723154e-01 -2.427589046609109e-01 1.14045e-11 2.38562e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.945380340091956e-01 -8.945380339884285e-01 2.07672e-11 4.68770e-10 2 8.101560045268054e-01 8.101560044988004e-01 2.80049e-11 5.20468e-10 3 1.045849926615589e+00 1.045849926613286e+00 2.30238e-12 3.72559e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.537894607054721e-01 8.537894607021373e-01 3.33478e-12 1.35881e-10 2 9.108791639994457e-01 9.108791639766483e-01 2.27974e-11 2.07385e-10 3 -7.459561105837478e-01 -7.459561106143651e-01 3.06173e-11 7.28410e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.237798708056375e+00 1.237798708022873e+00 3.35019e-11 9.77098e-11 2 3.237916928511598e-01 3.237916928899570e-01 3.87971e-11 1.74432e-10 3 1.020636549325685e+00 1.020636549373697e+00 4.80116e-11 1.54991e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.472543543080963e-01 5.472543543012864e-01 6.80989e-12 4.75953e-11 2 -3.646824746307750e-02 -3.646824747533842e-02 1.22609e-11 4.76420e-11 3 5.020282252220376e-01 5.020282252308359e-01 8.79830e-12 1.66050e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.277260560896313e-01 -7.277260560893253e-01 3.05977e-13 6.93777e-11 2 5.254050956219755e-01 5.254050956068534e-01 1.51220e-11 1.42231e-10 3 6.293922312948772e-01 6.293922312983447e-01 3.46745e-12 4.71327e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.755781631659976e-01 5.755781631742330e-01 8.23541e-12 1.29427e-10 2 -3.415419410299425e+00 -3.415419410282004e+00 1.74203e-11 5.28675e-11 3 -4.141310042401610e+00 -4.141310042470044e+00 6.84341e-11 9.35181e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.302770906190211e+00 -2.302770906298142e+00 1.07931e-10 6.99441e-10 2 -2.085438814099364e+00 -2.085438814116661e+00 1.72973e-11 2.93504e-10 3 -1.083380028391894e+00 -1.083380028381929e+00 9.96558e-12 4.65833e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.896242239080983e-01 -1.896242239178403e-01 9.74204e-12 7.38754e-10 2 -1.930117541762549e+00 -1.930117541739365e+00 2.31846e-11 1.52528e-10 3 -2.326305877843097e+00 -2.326305877883048e+00 3.99507e-11 7.13403e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.511550624239279e+00 -1.511550624247897e+00 8.61800e-12 4.06717e-11 2 9.907434353199636e-01 9.907434353228216e-01 2.85805e-12 1.13879e-10 3 -1.699345186624044e+00 -1.699345186654909e+00 3.08649e-11 2.59366e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.014909288274560e+00 -1.014909288302420e+00 2.78606e-11 3.18687e-10 2 -1.556578901430171e+00 -1.556578901451253e+00 2.10825e-11 2.33456e-10 3 2.190061454575464e+00 2.190061454561874e+00 1.35900e-11 8.10627e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.512112058010450e-01 4.512112058080536e-01 7.00862e-12 4.53519e-10 2 1.736567639882434e+00 1.736567639909529e+00 2.70957e-11 8.66009e-11 3 1.694858265144920e+00 1.694858265149055e+00 4.13536e-12 2.67505e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.474999677273866e+00 -2.474999677168626e+00 1.05240e-10 1.00064e-09 2 -3.293028711542441e+00 -3.293028711386337e+00 1.56104e-10 6.38227e-10 3 -4.692719167030596e+00 -4.692719167011854e+00 1.87415e-11 8.63984e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.399709843996595e+00 1.399709843827169e+00 1.69426e-10 5.81266e-10 2 2.147799148279333e+00 2.147799148266953e+00 1.23803e-11 1.81407e-10 3 -8.893409192519900e-01 -8.893409192455243e-01 6.46572e-12 2.13818e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.239730602320894e+00 4.239730602322691e+00 1.79678e-12 2.41403e-10 2 -1.612312898858614e+00 -1.612312898857927e+00 6.86340e-13 1.72364e-10 3 1.801700231978228e+00 1.801700232022085e+00 4.38571e-11 1.80503e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.211779180606273e+00 1.211779180594666e+00 1.16076e-11 1.12990e-10 2 2.994416887454669e+00 2.994416887478947e+00 2.42770e-11 1.82498e-10 3 1.824782724548206e+00 1.824782724565885e+00 1.76785e-11 5.34946e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.481735581294049e+00 -1.481735581290284e+00 3.76499e-12 1.29659e-10 2 2.688543421187361e-01 2.688543421146443e-01 4.09184e-12 9.99512e-11 3 -5.997154326934538e-01 -5.997154326684738e-01 2.49800e-11 6.20470e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.490262752817055e-01 4.490262752510021e-01 3.07034e-11 8.87115e-09 * 2 2.184895010365657e+00 2.184895010345810e+00 1.98468e-11 2.11006e-10 3 -1.579490783917067e+00 -1.579490783924882e+00 7.81508e-12 1.59262e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.465607819059613e+00 1.465607819243768e+00 1.84156e-10 8.46556e-11 2 -1.040682678371498e+00 -1.040682678415294e+00 4.37963e-11 8.98615e-11 3 1.651663478065578e+00 1.651663478047124e+00 1.84541e-11 4.36542e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 2.930188062782392e-01 2.930188062592173e-01 1.90218e-11 1.44870e-10 2 6.104001046701170e-01 6.104001046790143e-01 8.89733e-12 3.22046e-10 3 -4.712963612394191e-01 -4.712963612386731e-01 7.46014e-13 6.33805e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.956201982469741e+00 -1.956201982524168e+00 5.44267e-11 2.40820e-10 2 1.455895920110597e-01 1.455895920185628e-01 7.50314e-12 7.80640e-11 3 8.949044710491075e-01 8.949044711342560e-01 8.51484e-11 1.82858e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.333010049909273e-01 5.333010049757990e-01 1.51282e-11 4.37279e-11 2 3.672237983755646e+00 3.672237983745935e+00 9.71045e-12 6.54610e-11 3 3.919255206278755e+00 3.919255206299193e+00 2.04383e-11 7.16825e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 5.353961637381675e-01 5.353961637566139e-01 1.84465e-11 1.14651e-10 2 -1.430183612765867e-01 -1.430183612810332e-01 4.44650e-12 1.09970e-10 3 -2.109345070058525e-01 -2.109345070061371e-01 2.84578e-13 6.07257e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.098919501786203e-01 -6.098919502016322e-01 2.30119e-11 4.46826e-11 2 9.537192037617891e-01 9.537192038103381e-01 4.85491e-11 5.26329e-10 3 -8.024843386620477e-01 -8.024843386614166e-01 6.31162e-13 1.67862e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.627087292130162e-01 -3.627087292148367e-01 1.82049e-12 9.65457e-11 2 -1.362245902171786e+00 -1.362245902121441e+00 5.03442e-11 1.91799e-09 * 3 3.902702788868161e-02 3.902702784075827e-02 4.79233e-11 2.49140e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.332009422383191e+00 -1.332009422381709e+00 1.48215e-12 1.19770e-10 2 9.934825220162331e-01 9.934825220061066e-01 1.01265e-11 9.42052e-11 3 -1.238105205848846e+00 -1.238105205846371e+00 2.47491e-12 2.49347e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.964564312201556e+00 1.964564312167882e+00 3.36746e-11 1.26184e-09 2 -4.706389970638294e+00 -4.706389970791816e+00 1.53523e-10 4.96573e-10 3 2.542328336849910e-01 2.542328336788260e-01 6.16496e-12 2.93734e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.563228342504643e+00 -2.563228342543281e+00 3.86380e-11 2.83328e-10 2 2.603979029215322e+00 2.603979029181287e+00 3.40350e-11 1.18524e-10 3 -2.020190023021828e-01 -2.020190022911234e-01 1.10594e-11 1.14159e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.217893677284055e+00 -1.217893677223594e+00 6.04619e-11 1.97327e-10 2 -1.392987439983683e+00 -1.392987439998199e+00 1.45164e-11 8.44773e-11 3 1.460885371958480e+00 1.460885371943291e+00 1.51890e-11 1.60475e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.621043351719368e-02 5.621043352182374e-02 4.63006e-12 6.75397e-10 2 1.082967059653771e+00 1.082967059673700e+00 1.99292e-11 4.29465e-11 3 9.294662072676885e-01 9.294662073428201e-01 7.51317e-11 1.85179e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.124391364792160e+00 1.124391364797203e+00 5.04241e-12 4.96009e-10 2 -1.277258000772812e+00 -1.277258000776704e+00 3.89244e-12 1.97072e-10 3 5.596758415040582e-01 5.596758415207086e-01 1.66503e-11 4.87630e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.273387919756150e+00 1.273387919740520e+00 1.56304e-11 7.10416e-11 2 1.174307000748002e+00 1.174307000774298e+00 2.62952e-11 1.05201e-10 3 5.067418220658171e-01 5.067418220971959e-01 3.13788e-11 1.14449e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 1.22795e-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 = Ti | a0 = 4.111299514770508 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.609951180701766e-01 6.609951180731753e-01 2.99871e-12 1.29654e-10 2 5.322517264714524e-01 5.322517264714698e-01 1.74305e-14 4.33868e-11 3 9.079650879962206e-01 9.079650879975862e-01 1.36569e-12 3.50610e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.054188795007412e+00 -1.054188795013532e+00 6.11999e-12 2.73043e-10 2 9.183280249935521e-01 9.183280249845848e-01 8.96738e-12 1.43051e-10 3 -1.073809860299723e+00 -1.073809860317448e+00 1.77254e-11 2.58527e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.440352340927646e+00 -1.440352340921147e+00 6.49858e-12 2.93067e-10 2 -9.842952137852043e-01 -9.842952137785982e-01 6.60616e-12 2.30227e-09 * 3 -5.855334671062800e-01 -5.855334671040181e-01 2.26186e-12 7.18254e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 7.243352712319148e-01 7.243352712406463e-01 8.73157e-12 6.54523e-11 2 2.803625707948388e-01 2.803625707836478e-01 1.11910e-11 4.88003e-11 3 6.673816500400727e-01 6.673816500114536e-01 2.86191e-11 1.52691e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.419706202987032e-01 -2.419706203054332e-01 6.72995e-12 1.78440e-10 2 -5.108774824955145e-02 -5.108774824408748e-02 5.46397e-12 4.42007e-11 3 1.243111334713797e-01 1.243111334714461e-01 6.64191e-14 8.68900e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.465546956770926e-01 1.465546956727369e-01 4.35577e-12 1.20835e-10 2 -1.663321183654448e-01 -1.663321183680797e-01 2.63486e-12 1.76134e-10 3 9.823467695635663e-02 9.823467696847875e-02 1.21221e-11 3.35226e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -6.752819600300802e-01 -6.752819600083426e-01 2.17376e-11 3.76821e-10 2 -1.642860738226645e-02 -1.642860740651934e-02 2.42529e-11 1.21637e-10 3 1.826236228206440e-01 1.826236228403454e-01 1.97014e-11 1.46295e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 1.692656588838383e+00 1.692656588885702e+00 4.73188e-11 2.82559e-09 * 2 2.137078558254115e+00 2.137078558092335e+00 1.61780e-10 2.22864e-10 3 1.237802424408867e+00 1.237802424423515e+00 1.46485e-11 1.63152e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.361416353377689e-01 -3.361416353244049e-01 1.33640e-11 1.34310e-10 2 -7.734689984011898e-01 -7.734689984062469e-01 5.05718e-12 4.49832e-11 3 -1.391023872422277e+00 -1.391023872424560e+00 2.28328e-12 7.66411e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -4.334541254874916e-01 -4.334541255147629e-01 2.72713e-11 6.97079e-11 2 1.917138789989654e+00 1.917138789960430e+00 2.92235e-11 1.49427e-10 3 -8.107674087171383e-01 -8.107674087069608e-01 1.01774e-11 2.54470e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.872160660772507e+00 1.872160660819300e+00 4.67939e-11 1.03466e-10 2 -2.564797910549991e+00 -2.564797910492600e+00 5.73914e-11 2.08991e-10 3 2.172632698207403e+00 2.172632698204555e+00 2.84750e-12 1.87495e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.947570835380734e-01 -7.947570835423763e-01 4.30289e-12 8.92405e-11 2 1.146906679624517e+00 1.146906679628008e+00 3.49143e-12 1.67498e-10 3 1.328042548517364e+00 1.328042548524189e+00 6.82499e-12 1.14450e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.066364259030174e+00 1.066364259075818e+00 4.56442e-11 4.55231e-11 2 -6.543023551005921e-01 -6.543023550662956e-01 3.42965e-11 3.02918e-10 3 1.434405991187382e-02 1.434405992234901e-02 1.04752e-11 1.41695e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -6.369188758255643e-01 -6.369188758295953e-01 4.03100e-12 3.37528e-11 2 -6.870687112901943e-01 -6.870687112832333e-01 6.96099e-12 3.83644e-11 3 2.213893719431149e-01 2.213893719344968e-01 8.61805e-12 1.29249e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.967577642518600e-01 2.967577642661372e-01 1.42772e-11 1.46393e-10 2 -1.527804819561485e+00 -1.527804819555329e+00 6.15641e-12 3.57032e-10 3 4.812517547992862e-01 4.812517548961943e-01 9.69081e-11 9.88349e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.719015100676822e+00 -1.719015100748585e+00 7.17626e-11 4.18088e-10 2 5.795352666334946e-01 5.795352666714472e-01 3.79525e-11 6.28041e-11 3 -3.177405897596959e-01 -3.177405898171012e-01 5.74052e-11 2.11346e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -8.949290837150377e-02 -8.949290836601766e-02 5.48611e-12 1.53158e-10 2 -6.691504993071495e-01 -6.691504992981758e-01 8.97371e-12 1.32286e-10 3 6.507324510055830e-02 6.507324511443749e-02 1.38792e-11 9.22850e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 7.786915375332779e-01 7.786915374736001e-01 5.96778e-11 6.09626e-09 * 2 7.948381640118221e-01 7.948381640372544e-01 2.54323e-11 1.84596e-10 3 -1.137221609317430e+00 -1.137221609320071e+00 2.64078e-12 3.39204e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -9.528200458635659e-01 -9.528200458571693e-01 6.39666e-12 1.96479e-10 2 3.695519224946856e-01 3.695519225085873e-01 1.39017e-11 1.26845e-09 * 3 1.023921250391414e+00 1.023921250389361e+00 2.05280e-12 7.95755e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.655750830177331e-01 -8.655750829979524e-01 1.97807e-11 2.11454e-09 * 2 -7.171769881751792e-01 -7.171769881936949e-01 1.85157e-11 1.11323e-10 3 4.161540636212432e-01 4.161540636202070e-01 1.03628e-12 1.89377e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 9.489945487849369e-01 9.489945487490029e-01 3.59340e-11 1.97890e-10 2 -9.973296459934319e-01 -9.973296459924553e-01 9.76552e-13 3.58674e-11 3 5.229867946504645e-02 5.229867943156735e-02 3.34791e-11 5.44159e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.181430568232393e+00 1.181430568242776e+00 1.03832e-11 1.24807e-11 2 1.966630728782471e+00 1.966630728824324e+00 4.18532e-11 1.71552e-10 3 4.870702160157473e-01 4.870702159580246e-01 5.77228e-11 1.84769e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -9.525982730538289e-01 -9.525982730689408e-01 1.51119e-11 2.39668e-11 2 8.583615436726978e-01 8.583615436434446e-01 2.92532e-11 2.00976e-10 3 -9.162132551390210e-01 -9.162132551660979e-01 2.70769e-11 1.44145e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -1.146702301568140e+00 -1.146702301602966e+00 3.48264e-11 4.28015e-09 * 2 -1.432530812073781e+00 -1.432530812070865e+00 2.91589e-12 2.96237e-10 3 -6.461208395322816e-01 -6.461208395094495e-01 2.28321e-11 2.31537e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.127470744183579e+00 -1.127470744220622e+00 3.70435e-11 3.78253e-09 * 2 -2.081506284320467e+00 -2.081506284340062e+00 1.95954e-11 1.78686e-10 3 -3.168347908653420e+00 -3.168347908588809e+00 6.46110e-11 5.37015e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.621653520249452e+00 2.621653520268195e+00 1.87432e-11 3.07638e-10 2 1.556180400843774e-01 1.556180401287056e-01 4.43283e-11 4.47605e-09 * 3 -1.266017510377079e+00 -1.266017510365689e+00 1.13902e-11 7.06374e-09 * ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.576481242650854e+00 3.576481242636220e+00 1.46341e-11 5.97624e-11 2 2.113018431507219e-02 2.113018428898748e-02 2.60847e-11 4.41706e-10 3 2.074080105100621e-01 2.074080105181694e-01 8.10738e-12 6.45878e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.758661638844927e+00 -1.758661638840601e+00 4.32521e-12 1.11714e-10 2 2.025507022622084e+00 2.025507022636598e+00 1.45133e-11 2.49933e-10 3 2.017927732958000e+00 2.017927732942263e+00 1.57372e-11 5.04052e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.041827171499692e+00 -1.041827171476965e+00 2.27272e-11 1.40191e-10 2 7.444821930292781e-01 7.444821929978626e-01 3.14155e-11 7.23454e-11 3 9.696186013818808e-01 9.696186012880267e-01 9.38541e-11 3.65956e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 4.150580388678112e-01 4.150580388399404e-01 2.78709e-11 2.01789e-10 2 4.886737253198438e-01 4.886737253053058e-01 1.45380e-11 1.64109e-10 3 -1.123870217223750e+00 -1.123870217212118e+00 1.16327e-11 7.13107e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 5.672632116484891e-01 5.672632116499136e-01 1.42442e-12 4.06532e-10 2 -6.768553314355366e-01 -6.768553314525196e-01 1.69831e-11 1.04001e-10 3 9.606847412309800e-02 9.606847411199594e-02 1.11021e-11 1.87887e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -1.282168322306790e+00 -1.282168322274251e+00 3.25386e-11 1.92673e-10 2 -9.362590971024900e-01 -9.362590970690000e-01 3.34900e-11 5.23347e-10 3 -3.348527640915345e-01 -3.348527640989635e-01 7.42906e-12 4.37635e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.47626e-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 = V | a0 = 3.7936487197875977 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 1.112632031827503e+00 1.112632031828573e+00 1.06981e-12 3.88845e-12 2 9.892388364602878e-01 9.892388364640009e-01 3.71314e-12 2.18211e-11 3 1.155885057777855e+00 1.155885057770266e+00 7.58860e-12 4.11884e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.588590793667762e-01 -1.588590793650670e-01 1.70922e-12 8.04298e-12 2 -3.570300646338320e-01 -3.570300646374794e-01 3.64736e-12 3.74531e-11 3 -3.989155435508855e-01 -3.989155435564964e-01 5.61090e-12 1.85182e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.674257882912568e-01 -3.674257882882161e-01 3.04068e-12 4.71115e-11 2 3.450766937063323e-01 3.450766937122006e-01 5.86836e-12 4.31564e-11 3 4.486924692287966e-01 4.486924692395297e-01 1.07331e-11 1.84962e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -2.315987055009358e-01 -2.315987055047416e-01 3.80584e-12 9.82728e-11 2 -3.207257624638516e-01 -3.207257624628821e-01 9.69502e-13 3.15195e-11 3 -1.277144452765496e+00 -1.277144452766671e+00 1.17506e-12 1.14013e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.656444778183842e-03 3.656444776078812e-03 2.10503e-12 6.25078e-11 2 7.889322569551626e-01 7.889322569619764e-01 6.81388e-12 3.71222e-11 3 7.283515000931317e-01 7.283515000896064e-01 3.52529e-12 6.30170e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -9.179235466016346e-01 -9.179235465932835e-01 8.35110e-12 5.98223e-11 2 2.056356877960470e-01 2.056356877935796e-01 2.46739e-12 2.08656e-11 3 5.450661145247395e-01 5.450661145276459e-01 2.90634e-12 4.86281e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.901655943421690e-01 -5.901655943388401e-01 3.32889e-12 1.27258e-10 2 9.359666134893361e-01 9.359666134840985e-01 5.23759e-12 6.53488e-11 3 -7.861945056000667e-02 -7.861945055046415e-02 9.54252e-12 6.57474e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 8.614016023598432e-01 8.614016023805273e-01 2.06841e-11 4.03965e-11 2 -4.107246010498164e-02 -4.107246010998978e-02 5.00814e-12 4.09204e-11 3 7.691538053322194e-01 7.691538053215378e-01 1.06817e-11 1.30821e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.050421568393116e-01 7.050421568269385e-01 1.23731e-11 7.01922e-11 2 -1.772313155334655e-01 -1.772313155293792e-01 4.08623e-12 1.67055e-10 3 8.629453228499462e-01 8.629453228569701e-01 7.02394e-12 3.74860e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -7.882590841113819e-01 -7.882590841114234e-01 4.15223e-14 1.22059e-11 2 9.715763452179655e-01 9.715763451704071e-01 4.75584e-11 8.61715e-11 3 -1.228959996035038e+00 -1.228959996032279e+00 2.75935e-12 1.57024e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.153919068410837e+00 -1.153919068397077e+00 1.37601e-11 1.63511e-10 2 -1.805715776432115e+00 -1.805715776379158e+00 5.29572e-11 1.47254e-10 3 9.917561451987329e-01 9.917561452044941e-01 5.76117e-12 2.91944e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 1.144389150363792e-01 1.144389150392800e-01 2.90082e-12 1.26721e-10 2 -7.170304455575466e-01 -7.170304455626170e-01 5.07039e-12 5.28547e-11 3 2.916839816469494e-02 2.916839818024841e-02 1.55535e-11 2.73907e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 1.270225062917463e+00 1.270225062920748e+00 3.28471e-12 8.82561e-11 2 -4.978441330749234e-01 -4.978441330363675e-01 3.85559e-11 6.30686e-11 3 -1.203268009671666e-01 -1.203268009736152e-01 6.44862e-12 6.56104e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.099985585308724e+00 -1.099985585304916e+00 3.80740e-12 5.01174e-10 * 2 -1.427506227697955e+00 -1.427506227706977e+00 9.02234e-12 2.48261e-10 3 1.121406226336580e+00 1.121406226346067e+00 9.48663e-12 6.11078e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.052707912796483e+00 -1.052707912801049e+00 4.56568e-12 1.43337e-10 2 -1.304342245544516e-01 -1.304342245546147e-01 1.63120e-13 2.55497e-10 3 4.875445037782397e-01 4.875445037896979e-01 1.14583e-11 4.18965e-12 ----------------------------------------------------------------------------------------------------- 16 V 1 1.518968687134777e+00 1.518968687120055e+00 1.47218e-11 2.48378e-10 2 4.581293317649612e-01 4.581293317684673e-01 3.50608e-12 2.35358e-10 3 1.068421641097907e+00 1.068421641085223e+00 1.26843e-11 3.43314e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 1.932359267981862e-01 1.932359268109171e-01 1.27309e-11 1.03457e-10 2 2.566874792328555e-01 2.566874792322522e-01 6.03295e-13 4.64475e-11 3 -4.256092579881686e-01 -4.256092579950121e-01 6.84358e-12 1.44570e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 1.052105196295928e+00 1.052105196300747e+00 4.81903e-12 1.52052e-10 2 -3.450930871317521e-01 -3.450930871356734e-01 3.92136e-12 1.05630e-10 3 -4.787027980520178e-02 -4.787027978721665e-02 1.79851e-11 1.41334e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.133677171149948e-01 -2.133677171002085e-01 1.47863e-11 6.37533e-11 2 5.955764013626224e-01 5.955764013520246e-01 1.05977e-11 4.07914e-11 3 -5.330717498575686e-01 -5.330717498762574e-01 1.86888e-11 2.60502e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 7.330114616160780e-01 7.330114616098123e-01 6.26565e-12 7.30571e-10 * 2 1.067231552837677e-01 1.067231552764234e-01 7.34432e-12 3.06462e-11 3 1.623707405862314e-01 1.623707405764785e-01 9.75289e-12 1.10159e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.384572799642757e+00 -1.384572799667628e+00 2.48717e-11 6.91789e-11 2 1.762989739234827e-01 1.762989739184674e-01 5.01535e-12 5.27260e-11 3 -2.130371854052532e+00 -2.130371854052453e+00 7.90479e-14 1.29569e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.676406443122384e-01 -1.676406443128244e-01 5.86031e-13 2.79863e-10 2 9.952417547386536e-01 9.952417547436635e-01 5.00988e-12 8.17936e-11 3 -9.255829776653155e-01 -9.255829776538004e-01 1.15151e-11 3.73721e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 4.643014203611818e-01 4.643014203693087e-01 8.12683e-12 7.24947e-11 2 -2.163772280403659e-01 -2.163772280366543e-01 3.71161e-12 3.13750e-11 3 9.384504591254431e-01 9.384504591417469e-01 1.63037e-11 7.30516e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 2.674327848257642e-01 2.674327848698382e-01 4.40740e-11 8.41733e-11 2 -5.758129949758928e-01 -5.758129949763318e-01 4.38982e-13 6.04884e-11 3 5.039258093929814e-01 5.039258093902822e-01 2.69917e-12 3.08089e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.437697642125537e-02 -1.437697640998832e-02 1.12670e-11 3.47528e-11 2 1.087307270185556e+00 1.087307270194904e+00 9.34830e-12 6.60050e-11 3 6.150781078661326e-01 6.150781078774744e-01 1.13418e-11 1.19411e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -8.648203232526697e-01 -8.648203232800215e-01 2.73518e-11 6.23170e-11 2 3.458546141054473e-01 3.458546140836848e-01 2.17625e-11 1.50434e-10 3 1.098724499918808e+00 1.098724499954780e+00 3.59723e-11 8.69236e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -1.126938919529622e+00 -1.126938919472045e+00 5.75777e-11 1.29132e-10 2 6.963573498438227e-01 6.963573498464447e-01 2.62201e-12 2.33807e-11 3 5.995585243417376e-01 5.995585243253773e-01 1.63604e-11 3.94228e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 2.467779774039231e+00 2.467779774061847e+00 2.26166e-11 7.49805e-11 2 -2.365109118851049e+00 -2.365109118850222e+00 8.27338e-13 1.53972e-10 3 -2.256297176721334e+00 -2.256297176748808e+00 2.74745e-11 2.92868e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.209808205230259e+00 1.209808205248172e+00 1.79121e-11 3.96525e-11 2 6.548850339541347e-01 6.548850339514410e-01 2.69362e-12 4.70457e-11 3 -9.931020825002743e-01 -9.931020824957075e-01 4.56679e-12 8.77794e-10 * ----------------------------------------------------------------------------------------------------- 30 V 1 -1.001251116814349e+00 -1.001251116807726e+00 6.62315e-12 2.59597e-11 2 -1.045972604102718e+00 -1.045972604095353e+00 7.36455e-12 5.00870e-11 3 -2.727670285888373e-01 -2.727670285786434e-01 1.01939e-11 4.55517e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 -8.849037640157373e-01 -8.849037640194422e-01 3.70481e-12 4.77784e-11 2 7.363519747146935e-02 7.363519746834334e-02 3.12601e-12 1.29481e-10 3 -8.312092314864936e-01 -8.312092314967284e-01 1.02348e-11 1.01415e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 4.467695577373093e-02 4.467695577092258e-02 2.80835e-12 7.24924e-11 2 3.398324476629967e-01 3.398324476638841e-01 8.87401e-13 8.17720e-11 3 -6.066514430698599e-01 -6.066514430809243e-01 1.10645e-11 6.66118e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 7.83687e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ni Ti V | a0 = 3.8558521991299735 | (Configuration in file "config-NiTiV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 8.289255373477029e-01 8.289255373482139e-01 5.11036e-13 4.08122e-10 2 1.323712092425027e+00 1.323712092437149e+00 1.21216e-11 6.93701e-11 3 1.252094174966479e+00 1.252094174997403e+00 3.09235e-11 2.11940e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.671223979092639e-01 -6.671223979014743e-01 7.78955e-12 2.84032e-11 2 -7.911023878609708e-01 -7.911023877998749e-01 6.10959e-11 5.50361e-11 3 6.913028658028753e-01 6.913028657875664e-01 1.53089e-11 7.09243e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 9.483448521863652e-01 9.483448522005111e-01 1.41459e-11 3.19536e-09 * 2 2.358447606472424e-01 2.358447606376203e-01 9.62208e-12 2.86770e-10 3 -1.039786495474748e+00 -1.039786495459427e+00 1.53209e-11 2.48654e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -8.633968956300562e-01 -8.633968955874393e-01 4.26169e-11 2.49988e-10 2 -8.239377974781331e-03 -8.239378041052079e-03 6.62707e-11 1.26337e-09 3 -1.394135668834057e+00 -1.394135668822325e+00 1.17315e-11 2.03046e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.195933400510252e-01 -1.195933400871090e-01 3.60837e-11 1.04097e-10 2 9.993261154177292e-01 9.993261154239683e-01 6.23912e-12 4.50557e-10 3 1.096781862153884e+00 1.096781862155241e+00 1.35669e-12 1.99914e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.059949222661759e+00 -1.059949222639383e+00 2.23759e-11 1.91318e-11 2 4.831389286244789e-01 4.831389286311732e-01 6.69431e-12 1.27359e-10 3 9.931823608040442e-01 9.931823607821291e-01 2.19151e-11 1.78707e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.106797123254134e+00 -1.106797123254693e+00 5.59330e-13 8.86891e-11 2 8.844489069523620e-01 8.844489069479444e-01 4.41758e-12 1.01455e-10 3 5.193080585522105e-01 5.193080585388725e-01 1.33380e-11 1.50361e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.874752959427658e+00 1.874752959443265e+00 1.56068e-11 5.84125e-10 2 2.097645899293292e-01 2.097645899422295e-01 1.29003e-11 7.24863e-10 3 -7.784313802156172e-01 -7.784313803342582e-01 1.18641e-10 4.06050e-09 * ----------------------------------------------------------------------------------------------------- 9 V 1 -2.074934794261807e-01 -2.074934794176630e-01 8.51763e-12 1.88769e-10 2 -1.488961971525911e+00 -1.488961971530188e+00 4.27680e-12 1.03044e-10 3 9.462388056837749e-01 9.462388056677521e-01 1.60228e-11 2.79380e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 2.349914713261186e+00 2.349914713214738e+00 4.64482e-11 3.37522e-10 2 1.248012087345371e+00 1.248012087318416e+00 2.69549e-11 3.06464e-11 3 -3.474288187272667e-01 -3.474288186396152e-01 8.76515e-11 3.61580e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.164554869451772e+00 -1.164554869531192e+00 7.94200e-11 6.87179e-10 2 9.907872069704908e-01 9.907872069567876e-01 1.37033e-11 5.46467e-10 3 -2.530215771687140e+00 -2.530215771673571e+00 1.35687e-11 5.31328e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 -1.105702016974913e+00 -1.105702016900198e+00 7.47153e-11 5.26698e-10 2 -6.341284276194313e-01 -6.341284276191042e-01 3.27183e-13 2.29800e-10 3 6.632083055309401e-01 6.632083055105196e-01 2.04206e-11 8.98831e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.960443860149171e-01 7.960443860051164e-01 9.80072e-12 9.52832e-11 2 -9.885076963926082e-01 -9.885076963641928e-01 2.84154e-11 3.85011e-10 3 2.958390006523539e-01 2.958390006507291e-01 1.62481e-12 1.34466e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -8.048559442308838e-01 -8.048559442310813e-01 1.97509e-13 1.06751e-10 2 -7.834585092263225e-01 -7.834585091889602e-01 3.73623e-11 1.86290e-10 3 9.105740905683148e-01 9.105740905777203e-01 9.40548e-12 2.82981e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.220207366979824e+00 -1.220207366970176e+00 9.64762e-12 1.39869e-10 2 5.304952188700217e-01 5.304952188850623e-01 1.50406e-11 1.07504e-10 3 -1.323339104153645e+00 -1.323339104224137e+00 7.04927e-11 3.52689e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 -3.827832872234083e-01 -3.827832871817797e-01 4.16286e-11 1.94977e-10 2 7.369542823576848e-01 7.369542823772181e-01 1.95333e-11 1.63682e-09 * 3 -1.200144236726459e+00 -1.200144236702631e+00 2.38283e-11 1.22210e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.360743816520373e-01 3.360743815476154e-01 1.04422e-10 2.22621e-10 2 -3.927160833718517e-01 -3.927160833838444e-01 1.19927e-11 6.13602e-10 3 1.758441927818616e+00 1.758441927813772e+00 4.84457e-12 5.27725e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.554814884467346e+00 -1.554814884493300e+00 2.59539e-11 1.48786e-10 2 -1.970248567565289e+00 -1.970248567565314e+00 2.48690e-14 1.59540e-09 * 3 2.302219631043446e+00 2.302219631051817e+00 8.37108e-12 1.03639e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -4.226406965844509e-01 -4.226406965835277e-01 9.23150e-13 3.22963e-09 * 2 4.180113837715652e-01 4.180113837715067e-01 5.85088e-14 2.23385e-09 * 3 2.344969762581674e-01 2.344969762621713e-01 4.00388e-12 1.54181e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 7.315129654459890e-01 7.315129654393702e-01 6.61882e-12 1.37001e-10 2 -7.105990586756440e-01 -7.105990586442682e-01 3.13758e-11 1.58537e-10 3 -4.428947167547335e-01 -4.428947167755931e-01 2.08596e-11 2.06108e-09 * ----------------------------------------------------------------------------------------------------- 21 V 1 1.263799853991867e+00 1.263799853985778e+00 6.08913e-12 6.70931e-09 * 2 1.018691498990288e+00 1.018691498992229e+00 1.94111e-12 3.14001e-10 3 -1.002887840213620e+00 -1.002887840117071e+00 9.65488e-11 2.81612e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.485677398074960e-01 -4.485677398120478e-01 4.55186e-12 1.85620e-10 2 -3.939797016051219e+00 -3.939797015973594e+00 7.76250e-11 8.11786e-11 3 -5.790491715133136e+00 -5.790491715108624e+00 2.45119e-11 5.83471e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.286308760070888e-02 -2.286308759395652e-02 6.75236e-12 1.92209e-10 2 3.464738004419036e-01 3.464738004143259e-01 2.75777e-11 4.74847e-10 3 1.149861200055391e+00 1.149861200069636e+00 1.42448e-11 6.38984e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.045360709862099e+00 -1.045360709831603e+00 3.04963e-11 7.10985e-11 2 1.451598641998176e+00 1.451598641997552e+00 6.24167e-13 1.68640e-10 3 -1.254483236815420e+00 -1.254483236855563e+00 4.01423e-11 2.57647e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.652194316192150e-01 -6.652194316280815e-01 8.86646e-12 1.23008e-10 2 -9.348947140705797e-01 -9.348947140787569e-01 8.17724e-12 4.91449e-10 3 -2.828192539105114e+00 -2.828192539106709e+00 1.59428e-12 3.00471e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.930776176538177e+00 2.930776176533683e+00 4.49418e-12 7.21907e-11 2 1.059260605870779e+00 1.059260605860912e+00 9.86677e-12 5.17741e-09 * 3 -1.364702765085134e+00 -1.364702764854698e+00 2.30436e-10 3.12483e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 9.213345867251949e-01 9.213345867208602e-01 4.33464e-12 3.25343e-10 2 -1.631187641470413e+00 -1.631187641495973e+00 2.55600e-11 2.76291e-10 3 1.118340712644490e+00 1.118340712630320e+00 1.41700e-11 3.17340e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.616148679057184e+00 -1.616148679117109e+00 5.99247e-11 8.04459e-11 2 1.409825278895383e+00 1.409825278890624e+00 4.75864e-12 1.67818e-10 3 2.589487754156597e+00 2.589487754146123e+00 1.04734e-11 4.61491e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 2.169734306870318e+00 2.169734306967219e+00 9.69016e-11 7.89295e-10 2 1.168370170392332e+00 1.168370170276399e+00 1.15933e-10 4.28393e-10 3 -2.905506139459163e-02 -2.905506138755741e-02 7.03422e-12 7.18303e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 4.054368863385110e-01 4.054368863399961e-01 1.48509e-12 1.61482e-10 2 -7.111907336617052e-01 -7.111907336763823e-01 1.46771e-11 3.35440e-10 3 1.335929915591040e+00 1.335929915599665e+00 8.62488e-12 2.33571e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -8.206737568330761e-01 -8.206737568323217e-01 7.54397e-13 6.53420e-09 * 2 1.292381196251569e+00 1.292381196264186e+00 1.26168e-11 1.69782e-09 * 3 4.766854508497201e+00 4.766854508510511e+00 1.33094e-11 2.86830e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.579066761751271e-01 -2.579066761753719e-01 2.44804e-13 3.33659e-11 2 -8.220645806850064e-01 -8.220645807130031e-01 2.79967e-11 1.28413e-10 3 -1.297972800459145e+00 -1.297972800391022e+00 6.81231e-11 5.26437e-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 = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 8.04317e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.04317e-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 8.04317e-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.