!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 4.280328767330586e-01 2.63634e-12 1.11622e-10 2 -2.782440375818188e-01 -2.782440375821092e-01 2.90379e-13 6.83982e-11 3 -2.427589046723154e-01 -2.427589046609108e-01 1.14047e-11 2.38562e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.945380340091956e-01 -8.945380339884278e-01 2.07678e-11 4.68770e-10 2 8.101560045268054e-01 8.101560044987999e-01 2.80055e-11 5.20468e-10 3 1.045849926615589e+00 1.045849926613285e+00 2.30327e-12 3.72559e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.537894607054721e-01 8.537894607021369e-01 3.33522e-12 1.35881e-10 2 9.108791639994457e-01 9.108791639766476e-01 2.27981e-11 2.07385e-10 3 -7.459561105837478e-01 -7.459561106143646e-01 3.06168e-11 7.28410e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.237798708056375e+00 1.237798708022873e+00 3.35028e-11 9.77085e-11 2 3.237916928511598e-01 3.237916928899566e-01 3.87968e-11 1.74432e-10 3 1.020636549325685e+00 1.020636549373696e+00 4.80109e-11 1.54991e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.472543543080963e-01 5.472543543012859e-01 6.81044e-12 4.75964e-11 2 -3.646824746307750e-02 -3.646824747533839e-02 1.22609e-11 4.76420e-11 3 5.020282252220376e-01 5.020282252308356e-01 8.79796e-12 1.66050e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.277260560896313e-01 -7.277260560893249e-01 3.06311e-13 6.93775e-11 2 5.254050956219755e-01 5.254050956068531e-01 1.51223e-11 1.42231e-10 3 6.293922312948772e-01 6.293922312983442e-01 3.46700e-12 4.71325e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.755781631659976e-01 5.755781631742327e-01 8.23508e-12 1.29427e-10 2 -3.415419410299425e+00 -3.415419410282003e+00 1.74221e-11 5.28697e-11 3 -4.141310042401610e+00 -4.141310042470042e+00 6.84324e-11 9.35207e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.302770906190211e+00 -2.302770906298140e+00 1.07930e-10 6.99437e-10 2 -2.085438814099364e+00 -2.085438814116659e+00 1.72951e-11 2.93505e-10 3 -1.083380028391894e+00 -1.083380028381928e+00 9.96625e-12 4.65833e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.896242239080983e-01 -1.896242239178402e-01 9.74193e-12 7.38755e-10 2 -1.930117541762549e+00 -1.930117541739363e+00 2.31859e-11 1.52528e-10 3 -2.326305877843097e+00 -2.326305877883046e+00 3.99489e-11 7.13407e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.511550624239279e+00 -1.511550624247896e+00 8.61711e-12 4.06712e-11 2 9.907434353199636e-01 9.907434353228209e-01 2.85738e-12 1.13879e-10 3 -1.699345186624044e+00 -1.699345186654908e+00 3.08642e-11 2.59375e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.014909288274560e+00 -1.014909288302420e+00 2.78599e-11 3.18686e-10 2 -1.556578901430171e+00 -1.556578901451252e+00 2.10811e-11 2.33455e-10 3 2.190061454575464e+00 2.190061454561872e+00 1.35918e-11 8.10592e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.512112058010450e-01 4.512112058080534e-01 7.00834e-12 4.53519e-10 2 1.736567639882434e+00 1.736567639909528e+00 2.70945e-11 8.66018e-11 3 1.694858265144920e+00 1.694858265149054e+00 4.13425e-12 2.67504e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.474999677273866e+00 -2.474999677168625e+00 1.05241e-10 1.00064e-09 2 -3.293028711542441e+00 -3.293028711386335e+00 1.56105e-10 6.38225e-10 3 -4.692719167030596e+00 -4.692719167011851e+00 1.87450e-11 8.63984e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.399709843996595e+00 1.399709843827168e+00 1.69427e-10 5.81265e-10 2 2.147799148279333e+00 2.147799148266951e+00 1.23821e-11 1.81406e-10 3 -8.893409192519900e-01 -8.893409192455238e-01 6.46616e-12 2.13823e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.239730602320894e+00 4.239730602322687e+00 1.79234e-12 2.41407e-10 2 -1.612312898858614e+00 -1.612312898857926e+00 6.87450e-13 1.72363e-10 3 1.801700231978228e+00 1.801700232022084e+00 4.38563e-11 1.80502e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.211779180606273e+00 1.211779180594665e+00 1.16080e-11 1.12989e-10 2 2.994416887454669e+00 2.994416887478944e+00 2.42748e-11 1.82498e-10 3 1.824782724548206e+00 1.824782724565883e+00 1.76772e-11 5.34946e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.481735581294049e+00 -1.481735581290283e+00 3.76610e-12 1.29659e-10 2 2.688543421187361e-01 2.688543421146443e-01 4.09184e-12 9.99513e-11 3 -5.997154326934538e-01 -5.997154326684735e-01 2.49804e-11 6.20467e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.490262752817055e-01 4.490262752510024e-01 3.07032e-11 8.87114e-09 * 2 2.184895010365657e+00 2.184895010345809e+00 1.98481e-11 2.11002e-10 3 -1.579490783917067e+00 -1.579490783924881e+00 7.81397e-12 1.59262e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.465607819059613e+00 1.465607819243768e+00 1.84155e-10 8.46549e-11 2 -1.040682678371498e+00 -1.040682678415294e+00 4.37961e-11 8.98619e-11 3 1.651663478065578e+00 1.651663478047123e+00 1.84552e-11 4.36540e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 2.930188062782392e-01 2.930188062592171e-01 1.90221e-11 1.44870e-10 2 6.104001046701170e-01 6.104001046790138e-01 8.89688e-12 3.22046e-10 3 -4.712963612394191e-01 -4.712963612386727e-01 7.46347e-13 6.33801e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.956201982469741e+00 -1.956201982524167e+00 5.44254e-11 2.40820e-10 2 1.455895920110597e-01 1.455895920185627e-01 7.50305e-12 7.80637e-11 3 8.949044710491075e-01 8.949044711342553e-01 8.51478e-11 1.82858e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.333010049909273e-01 5.333010049757990e-01 1.51282e-11 4.37278e-11 2 3.672237983755646e+00 3.672237983745933e+00 9.71312e-12 6.54614e-11 3 3.919255206278755e+00 3.919255206299190e+00 2.04357e-11 7.16825e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 5.353961637381675e-01 5.353961637566135e-01 1.84460e-11 1.14652e-10 2 -1.430183612765867e-01 -1.430183612810331e-01 4.44642e-12 1.09970e-10 3 -2.109345070058525e-01 -2.109345070061369e-01 2.84411e-13 6.07258e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.098919501786203e-01 -6.098919502016319e-01 2.30116e-11 4.46821e-11 2 9.537192037617891e-01 9.537192038103377e-01 4.85486e-11 5.26330e-10 3 -8.024843386620477e-01 -8.024843386614160e-01 6.31717e-13 1.67862e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.627087292130162e-01 -3.627087292148365e-01 1.82032e-12 9.65454e-11 2 -1.362245902171786e+00 -1.362245902121442e+00 5.03435e-11 1.91799e-09 * 3 3.902702788868161e-02 3.902702784075823e-02 4.79234e-11 2.49140e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.332009422383191e+00 -1.332009422381708e+00 1.48326e-12 1.19771e-10 2 9.934825220162331e-01 9.934825220061060e-01 1.01271e-11 9.42052e-11 3 -1.238105205848846e+00 -1.238105205846370e+00 2.47558e-12 2.49348e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.964564312201556e+00 1.964564312167880e+00 3.36760e-11 1.26184e-09 2 -4.706389970638294e+00 -4.706389970791807e+00 1.53513e-10 4.96565e-10 3 2.542328336849910e-01 2.542328336788262e-01 6.16485e-12 2.93734e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.563228342504643e+00 -2.563228342543283e+00 3.86402e-11 2.83333e-10 2 2.603979029215322e+00 2.603979029181286e+00 3.40359e-11 1.18525e-10 3 -2.020190023021828e-01 -2.020190022911232e-01 1.10596e-11 1.14159e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.217893677284055e+00 -1.217893677223592e+00 6.04632e-11 1.97328e-10 2 -1.392987439983683e+00 -1.392987439998197e+00 1.45144e-11 8.44766e-11 3 1.460885371958480e+00 1.460885371943290e+00 1.51901e-11 1.60474e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.621043351719368e-02 5.621043352182370e-02 4.63002e-12 6.75397e-10 2 1.082967059653771e+00 1.082967059673699e+00 1.99281e-11 4.29474e-11 3 9.294662072676885e-01 9.294662073428198e-01 7.51313e-11 1.85180e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.124391364792160e+00 1.124391364797203e+00 5.04308e-12 4.96010e-10 2 -1.277258000772812e+00 -1.277258000776703e+00 3.89133e-12 1.97072e-10 3 5.596758415040582e-01 5.596758415207085e-01 1.66502e-11 4.87629e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.273387919756150e+00 1.273387919740519e+00 1.56308e-11 7.10412e-11 2 1.174307000748002e+00 1.174307000774297e+00 2.62945e-11 1.05202e-10 3 5.067418220658171e-01 5.067418220971954e-01 3.13783e-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 6.609951180731750e-01 2.99838e-12 1.29653e-10 2 5.322517264714524e-01 5.322517264714696e-01 1.72085e-14 4.33876e-11 3 9.079650879962206e-01 9.079650879975857e-01 1.36513e-12 3.50607e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.054188795007412e+00 -1.054188795013531e+00 6.11911e-12 2.73044e-10 2 9.183280249935521e-01 9.183280249845840e-01 8.96816e-12 1.43051e-10 3 -1.073809860299723e+00 -1.073809860317448e+00 1.77249e-11 2.58520e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.440352340927646e+00 -1.440352340921147e+00 6.49836e-12 2.93067e-10 2 -9.842952137852043e-01 -9.842952137785987e-01 6.60560e-12 2.30227e-09 * 3 -5.855334671062800e-01 -5.855334671040177e-01 2.26230e-12 7.18257e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 7.243352712319168e-01 7.243352712406458e-01 8.72902e-12 6.54528e-11 2 2.803625707948388e-01 2.803625707836437e-01 1.11950e-11 4.88042e-11 3 6.673816500400747e-01 6.673816500114532e-01 2.86214e-11 1.52691e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.419706202987032e-01 -2.419706203054330e-01 6.72978e-12 1.78440e-10 2 -5.108774824955145e-02 -5.108774824408744e-02 5.46401e-12 4.42007e-11 3 1.243111334713797e-01 1.243111334714460e-01 6.63358e-14 8.68900e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.465546956770926e-01 1.465546956727367e-01 4.35590e-12 1.20834e-10 2 -1.663321183654448e-01 -1.663321183680796e-01 2.63478e-12 1.76134e-10 3 9.823467695635663e-02 9.823467696847872e-02 1.21221e-11 3.35226e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -6.752819600300802e-01 -6.752819600083421e-01 2.17382e-11 3.76820e-10 2 -1.642860738226645e-02 -1.642860740651933e-02 2.42529e-11 1.21637e-10 3 1.826236228206440e-01 1.826236228403453e-01 1.97013e-11 1.46296e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 1.692656588838383e+00 1.692656588885703e+00 4.73197e-11 2.82559e-09 * 2 2.137078558254115e+00 2.137078558092333e+00 1.61782e-10 2.22864e-10 3 1.237802424408867e+00 1.237802424423514e+00 1.46476e-11 1.63152e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.361416353377689e-01 -3.361416353244046e-01 1.33643e-11 1.34311e-10 2 -7.734689984011898e-01 -7.734689984062463e-01 5.05651e-12 4.49834e-11 3 -1.391023872422277e+00 -1.391023872424560e+00 2.28240e-12 7.66407e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -4.334541254874916e-01 -4.334541255147626e-01 2.72710e-11 6.97079e-11 2 1.917138789989654e+00 1.917138789960429e+00 2.92248e-11 1.49427e-10 3 -8.107674087171383e-01 -8.107674087069603e-01 1.01780e-11 2.54470e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.872160660772507e+00 1.872160660819296e+00 4.67899e-11 1.03469e-10 2 -2.564797910549991e+00 -2.564797910492599e+00 5.73923e-11 2.08991e-10 3 2.172632698207403e+00 2.172632698204553e+00 2.84928e-12 1.87494e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.947570835380734e-01 -7.947570835423756e-01 4.30223e-12 8.92406e-11 2 1.146906679624517e+00 1.146906679628007e+00 3.49076e-12 1.67497e-10 3 1.328042548517364e+00 1.328042548524188e+00 6.82454e-12 1.14451e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.066364259030174e+00 1.066364259075817e+00 4.56435e-11 4.55249e-11 2 -6.543023551005921e-01 -6.543023550662951e-01 3.42970e-11 3.02918e-10 3 1.434405991187382e-02 1.434405992234900e-02 1.04752e-11 1.41695e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -6.369188758255643e-01 -6.369188758295949e-01 4.03066e-12 3.37534e-11 2 -6.870687112901943e-01 -6.870687112832330e-01 6.96132e-12 3.83650e-11 3 2.213893719431149e-01 2.213893719344966e-01 8.61822e-12 1.29249e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.967577642518600e-01 2.967577642661370e-01 1.42770e-11 1.46393e-10 2 -1.527804819561485e+00 -1.527804819555328e+00 6.15730e-12 3.57032e-10 3 4.812517547992862e-01 4.812517548961940e-01 9.69078e-11 9.88349e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.719015100676822e+00 -1.719015100748583e+00 7.17615e-11 4.18088e-10 2 5.795352666334946e-01 5.795352666714466e-01 3.79520e-11 6.28037e-11 3 -3.177405897596959e-01 -3.177405898171010e-01 5.74051e-11 2.11346e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -8.949290837150377e-02 -8.949290836601759e-02 5.48618e-12 1.53158e-10 2 -6.691504993071495e-01 -6.691504992981756e-01 8.97393e-12 1.32287e-10 3 6.507324510055830e-02 6.507324511443745e-02 1.38791e-11 9.22850e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 7.786915375332761e-01 7.786915374736004e-01 5.96757e-11 6.09626e-09 * 2 7.948381640118221e-01 7.948381640372539e-01 2.54319e-11 1.84596e-10 3 -1.137221609317432e+00 -1.137221609320070e+00 2.63789e-12 3.39220e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -9.528200458635383e-01 -9.528200458571686e-01 6.36968e-12 1.96479e-10 2 3.695519224947236e-01 3.695519225085874e-01 1.38639e-11 1.26845e-09 * 3 1.023921250391419e+00 1.023921250389362e+00 2.05724e-12 7.95755e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.655750830177331e-01 -8.655750829979528e-01 1.97803e-11 2.11453e-09 * 2 -7.171769881751792e-01 -7.171769881936942e-01 1.85151e-11 1.11324e-10 3 4.161540636212432e-01 4.161540636202071e-01 1.03612e-12 1.89377e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 9.489945487849372e-01 9.489945487490022e-01 3.59349e-11 1.97890e-10 2 -9.973296459934299e-01 -9.973296459924547e-01 9.75220e-13 3.58674e-11 3 5.229867946504869e-02 5.229867943156731e-02 3.34814e-11 5.44159e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.181430568232393e+00 1.181430568242775e+00 1.03826e-11 1.24800e-11 2 1.966630728782471e+00 1.966630728824323e+00 4.18519e-11 1.71552e-10 3 4.870702160157473e-01 4.870702159580242e-01 5.77231e-11 1.84769e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -9.525982730538289e-01 -9.525982730689402e-01 1.51112e-11 2.39668e-11 2 8.583615436726978e-01 8.583615436434442e-01 2.92536e-11 2.00976e-10 3 -9.162132551390210e-01 -9.162132551660973e-01 2.70763e-11 1.44141e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -1.146702301568168e+00 -1.146702301602967e+00 3.47988e-11 4.28015e-09 * 2 -1.432530812073821e+00 -1.432530812070863e+00 2.95763e-12 2.96237e-10 3 -6.461208395322889e-01 -6.461208395094491e-01 2.28398e-11 2.31537e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.127470744183579e+00 -1.127470744220623e+00 3.70439e-11 3.78253e-09 * 2 -2.081506284320467e+00 -2.081506284340057e+00 1.95906e-11 1.78684e-10 3 -3.168347908653420e+00 -3.168347908588807e+00 6.46128e-11 5.36984e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.621653520249452e+00 2.621653520268192e+00 1.87406e-11 3.07637e-10 2 1.556180400843774e-01 1.556180401287057e-01 4.43283e-11 4.47605e-09 * 3 -1.266017510377079e+00 -1.266017510365689e+00 1.13898e-11 7.06374e-09 * ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.576481242650854e+00 3.576481242636217e+00 1.46367e-11 5.97624e-11 2 2.113018431507219e-02 2.113018428898746e-02 2.60847e-11 4.41706e-10 3 2.074080105100621e-01 2.074080105181693e-01 8.10726e-12 6.45878e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.758661638844927e+00 -1.758661638840600e+00 4.32632e-12 1.11714e-10 2 2.025507022622084e+00 2.025507022636596e+00 1.45119e-11 2.49933e-10 3 2.017927732958000e+00 2.017927732942261e+00 1.57385e-11 5.04054e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.041827171499692e+00 -1.041827171476964e+00 2.27280e-11 1.40192e-10 2 7.444821930292781e-01 7.444821929978620e-01 3.14161e-11 7.23452e-11 3 9.696186013818808e-01 9.696186012880260e-01 9.38548e-11 3.65956e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 4.150580388678112e-01 4.150580388399400e-01 2.78712e-11 2.01789e-10 2 4.886737253198438e-01 4.886737253053055e-01 1.45383e-11 1.64109e-10 3 -1.123870217223750e+00 -1.123870217212117e+00 1.16336e-11 7.13103e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 5.672632116484891e-01 5.672632116499139e-01 1.42475e-12 4.06532e-10 2 -6.768553314355366e-01 -6.768553314525193e-01 1.69827e-11 1.04001e-10 3 9.606847412309800e-02 9.606847411199587e-02 1.11021e-11 1.87888e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -1.282168322306790e+00 -1.282168322274251e+00 3.25391e-11 1.92673e-10 2 -9.362590971024900e-01 -9.362590970690005e-01 3.34895e-11 5.23347e-10 3 -3.348527640915345e-01 -3.348527640989638e-01 7.42928e-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 1.112632031828572e+00 1.06914e-12 3.88933e-12 2 9.892388364602878e-01 9.892388364640002e-01 3.71247e-12 2.18211e-11 3 1.155885057777855e+00 1.155885057770267e+00 7.58793e-12 4.11875e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.588590793667762e-01 -1.588590793650669e-01 1.70935e-12 8.04298e-12 2 -3.570300646338320e-01 -3.570300646374795e-01 3.64753e-12 3.74532e-11 3 -3.989155435508855e-01 -3.989155435564960e-01 5.61051e-12 1.85182e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.674257882912568e-01 -3.674257882882158e-01 3.04101e-12 4.71112e-11 2 3.450766937063323e-01 3.450766937122005e-01 5.86819e-12 4.31567e-11 3 4.486924692287966e-01 4.486924692395299e-01 1.07333e-11 1.84962e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -2.315987055009353e-01 -2.315987055047417e-01 3.80646e-12 9.82728e-11 2 -3.207257624638518e-01 -3.207257624628819e-01 9.69946e-13 3.15192e-11 3 -1.277144452765495e+00 -1.277144452766672e+00 1.17639e-12 1.14012e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 3.656444778183842e-03 3.656444776078814e-03 2.10503e-12 6.25078e-11 2 7.889322569551626e-01 7.889322569619758e-01 6.81322e-12 3.71229e-11 3 7.283515000931317e-01 7.283515000896058e-01 3.52585e-12 6.30176e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -9.179235466016346e-01 -9.179235465932829e-01 8.35165e-12 5.98220e-11 2 2.056356877960362e-01 2.056356877935795e-01 2.45676e-12 2.08657e-11 3 5.450661145247400e-01 5.450661145276453e-01 2.90534e-12 4.86285e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.901655943421690e-01 -5.901655943388396e-01 3.32934e-12 1.27258e-10 2 9.359666134893361e-01 9.359666134840978e-01 5.23825e-12 6.53486e-11 3 -7.861945056000667e-02 -7.861945055046418e-02 9.54249e-12 6.57473e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 8.614016023598428e-01 8.614016023805271e-01 2.06843e-11 4.03968e-11 2 -4.107246010498158e-02 -4.107246010998976e-02 5.00817e-12 4.09204e-11 3 7.691538053322197e-01 7.691538053215372e-01 1.06825e-11 1.30822e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.050421568393116e-01 7.050421568269380e-01 1.23735e-11 7.01913e-11 2 -1.772313155334655e-01 -1.772313155293793e-01 4.08615e-12 1.67055e-10 3 8.629453228499462e-01 8.629453228569697e-01 7.02349e-12 3.74855e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -7.882590841113819e-01 -7.882590841114232e-01 4.13003e-14 1.22062e-11 2 9.715763452179655e-01 9.715763451704066e-01 4.75590e-11 8.61712e-11 3 -1.228959996035038e+00 -1.228959996032279e+00 2.75957e-12 1.57026e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.153919068410837e+00 -1.153919068397076e+00 1.37605e-11 1.63512e-10 2 -1.805715776432115e+00 -1.805715776379159e+00 5.29565e-11 1.47256e-10 3 9.917561451987329e-01 9.917561452044934e-01 5.76050e-12 2.91944e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 1.144389150363792e-01 1.144389150392800e-01 2.90087e-12 1.26721e-10 2 -7.170304455575466e-01 -7.170304455626173e-01 5.07072e-12 5.28551e-11 3 2.916839816469494e-02 2.916839818024837e-02 1.55534e-11 2.73907e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 1.270225062917463e+00 1.270225062920748e+00 3.28426e-12 8.82565e-11 2 -4.978441330749234e-01 -4.978441330363672e-01 3.85562e-11 6.30686e-11 3 -1.203268009671666e-01 -1.203268009736151e-01 6.44854e-12 6.56104e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.099985585308723e+00 -1.099985585304916e+00 3.80784e-12 5.01174e-10 * 2 -1.427506227697944e+00 -1.427506227706977e+00 9.03255e-12 2.48263e-10 3 1.121406226336580e+00 1.121406226346067e+00 9.48708e-12 6.11080e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.052707912796483e+00 -1.052707912801048e+00 4.56457e-12 1.43337e-10 2 -1.304342245544516e-01 -1.304342245546148e-01 1.63203e-13 2.55497e-10 3 4.875445037782394e-01 4.875445037896976e-01 1.14582e-11 4.18965e-12 ----------------------------------------------------------------------------------------------------- 16 V 1 1.518968687134777e+00 1.518968687120055e+00 1.47211e-11 2.48378e-10 2 4.581293317649612e-01 4.581293317684675e-01 3.50631e-12 2.35358e-10 3 1.068421641097907e+00 1.068421641085222e+00 1.26852e-11 3.43314e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 1.932359267981862e-01 1.932359268109172e-01 1.27310e-11 1.03457e-10 2 2.566874792328555e-01 2.566874792322520e-01 6.03462e-13 4.64475e-11 3 -4.256092579881686e-01 -4.256092579950124e-01 6.84380e-12 1.44570e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 1.052105196295914e+00 1.052105196300747e+00 4.83236e-12 1.52053e-10 2 -3.450930871317401e-01 -3.450930871356730e-01 3.93297e-12 1.05630e-10 3 -4.787027980520289e-02 -4.787027978721661e-02 1.79863e-11 1.41334e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.133677171149948e-01 -2.133677171002084e-01 1.47864e-11 6.37533e-11 2 5.955764013626224e-01 5.955764013520249e-01 1.05974e-11 4.07916e-11 3 -5.330717498575686e-01 -5.330717498762571e-01 1.86885e-11 2.60502e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 7.330114616160780e-01 7.330114616098118e-01 6.26621e-12 7.30571e-10 * 2 1.067231552837677e-01 1.067231552764233e-01 7.34443e-12 3.06462e-11 3 1.623707405862308e-01 1.623707405764784e-01 9.75239e-12 1.10160e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.384572799642743e+00 -1.384572799667629e+00 2.48863e-11 6.91789e-11 2 1.762989739234707e-01 1.762989739184674e-01 5.00330e-12 5.27261e-11 3 -2.130371854052531e+00 -2.130371854052453e+00 7.72715e-14 1.29569e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.676406443122384e-01 -1.676406443128242e-01 5.85865e-13 2.79863e-10 2 9.952417547386536e-01 9.952417547436628e-01 5.00922e-12 8.17936e-11 3 -9.255829776653155e-01 -9.255829776537998e-01 1.15157e-11 3.73719e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 4.643014203611818e-01 4.643014203693089e-01 8.12705e-12 7.24946e-11 2 -2.163772280403659e-01 -2.163772280366539e-01 3.71200e-12 3.13747e-11 3 9.384504591254431e-01 9.384504591417462e-01 1.63031e-11 7.30517e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 2.674327848257642e-01 2.674327848698380e-01 4.40738e-11 8.41728e-11 2 -5.758129949758928e-01 -5.758129949763314e-01 4.38649e-13 6.04877e-11 3 5.039258093929814e-01 5.039258093902819e-01 2.69951e-12 3.08089e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.437697642125537e-02 -1.437697640998831e-02 1.12671e-11 3.47528e-11 2 1.087307270185556e+00 1.087307270194904e+00 9.34874e-12 6.60048e-11 3 6.150781078661326e-01 6.150781078774741e-01 1.13415e-11 1.19411e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -8.648203232526697e-01 -8.648203232800199e-01 2.73502e-11 6.23182e-11 2 3.458546141054473e-01 3.458546140836851e-01 2.17623e-11 1.50434e-10 3 1.098724499918808e+00 1.098724499954779e+00 3.59712e-11 8.69238e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -1.126938919529622e+00 -1.126938919472044e+00 5.75779e-11 1.29133e-10 2 6.963573498438227e-01 6.963573498464444e-01 2.62168e-12 2.33806e-11 3 5.995585243417376e-01 5.995585243253769e-01 1.63607e-11 3.94228e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 2.467779774039231e+00 2.467779774061849e+00 2.26179e-11 7.49805e-11 2 -2.365109118851049e+00 -2.365109118850223e+00 8.26006e-13 1.53971e-10 3 -2.256297176721334e+00 -2.256297176748807e+00 2.74727e-11 2.92877e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.209808205230259e+00 1.209808205248172e+00 1.79126e-11 3.96523e-11 2 6.548850339541347e-01 6.548850339514406e-01 2.69407e-12 4.70448e-11 3 -9.931020825002743e-01 -9.931020824957069e-01 4.56746e-12 8.77794e-10 * ----------------------------------------------------------------------------------------------------- 30 V 1 -1.001251116814349e+00 -1.001251116807725e+00 6.62381e-12 2.59597e-11 2 -1.045972604102718e+00 -1.045972604095354e+00 7.36411e-12 5.00870e-11 3 -2.727670285888373e-01 -2.727670285786434e-01 1.01940e-11 4.55516e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 -8.849037640157373e-01 -8.849037640194425e-01 3.70515e-12 4.77790e-11 2 7.363519747146935e-02 7.363519746834329e-02 3.12605e-12 1.29481e-10 3 -8.312092314864936e-01 -8.312092314967289e-01 1.02353e-11 1.01415e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 4.467695577373093e-02 4.467695577092257e-02 2.80836e-12 7.24924e-11 2 3.398324476629967e-01 3.398324476638839e-01 8.87235e-13 8.17719e-11 3 -6.066514430698599e-01 -6.066514430809240e-01 1.10641e-11 6.66119e-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 8.289255373477014e-01 8.289255373482144e-01 5.13034e-13 4.08122e-10 2 1.323712092425027e+00 1.323712092437147e+00 1.21201e-11 6.93707e-11 3 1.252094174966479e+00 1.252094174997401e+00 3.09224e-11 2.11940e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.671223979092639e-01 -6.671223979014739e-01 7.78999e-12 2.84032e-11 2 -7.911023878609708e-01 -7.911023877998743e-01 6.10965e-11 5.50361e-11 3 6.913028658028753e-01 6.913028657875659e-01 1.53093e-11 7.09243e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 9.483448521863652e-01 9.483448522005117e-01 1.41465e-11 3.19536e-09 * 2 2.358447606472424e-01 2.358447606376204e-01 9.62194e-12 2.86770e-10 3 -1.039786495474748e+00 -1.039786495459426e+00 1.53217e-11 2.48655e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -8.633968956300571e-01 -8.633968955874386e-01 4.26185e-11 2.49989e-10 2 -8.239377974781220e-03 -8.239378041052074e-03 6.62709e-11 1.26337e-09 3 -1.394135668834057e+00 -1.394135668822324e+00 1.17326e-11 2.03046e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.195933400510235e-01 -1.195933400871089e-01 3.60854e-11 1.04097e-10 2 9.993261154177292e-01 9.993261154239674e-01 6.23823e-12 4.50556e-10 3 1.096781862153884e+00 1.096781862155240e+00 1.35625e-12 1.99913e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.059949222661759e+00 -1.059949222639383e+00 2.23763e-11 1.91316e-11 2 4.831389286244789e-01 4.831389286311729e-01 6.69398e-12 1.27358e-10 3 9.931823608040442e-01 9.931823607821284e-01 2.19158e-11 1.78707e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.106797123254134e+00 -1.106797123254692e+00 5.58664e-13 8.86891e-11 2 8.844489069523620e-01 8.844489069479439e-01 4.41813e-12 1.01455e-10 3 5.193080585522105e-01 5.193080585388722e-01 1.33383e-11 1.50361e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.874752959427659e+00 1.874752959443263e+00 1.56044e-11 5.84127e-10 2 2.097645899293291e-01 2.097645899422294e-01 1.29002e-11 7.24863e-10 3 -7.784313802156172e-01 -7.784313803342584e-01 1.18641e-10 4.06050e-09 * ----------------------------------------------------------------------------------------------------- 9 V 1 -2.074934794261751e-01 -2.074934794176629e-01 8.51222e-12 1.88769e-10 2 -1.488961971525912e+00 -1.488961971530187e+00 4.27502e-12 1.03044e-10 3 9.462388056837812e-01 9.462388056677514e-01 1.60297e-11 2.79378e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 2.349914713261186e+00 2.349914713214735e+00 4.64504e-11 3.37521e-10 2 1.248012087345371e+00 1.248012087318415e+00 2.69558e-11 3.06459e-11 3 -3.474288187272667e-01 -3.474288186396151e-01 8.76516e-11 3.61580e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.164554869451778e+00 -1.164554869531192e+00 7.94138e-11 6.87178e-10 2 9.907872069704919e-01 9.907872069567869e-01 1.37050e-11 5.46467e-10 3 -2.530215771687145e+00 -2.530215771673570e+00 1.35749e-11 5.31328e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 -1.105702016974913e+00 -1.105702016900197e+00 7.47165e-11 5.26699e-10 2 -6.341284276194313e-01 -6.341284276191044e-01 3.26961e-13 2.29800e-10 3 6.632083055309401e-01 6.632083055105192e-01 2.04209e-11 8.98839e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.960443860149171e-01 7.960443860051160e-01 9.80116e-12 9.52831e-11 2 -9.885076963926082e-01 -9.885076963641921e-01 2.84160e-11 3.85011e-10 3 2.958390006523539e-01 2.958390006507289e-01 1.62498e-12 1.34466e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -8.048559442308838e-01 -8.048559442310805e-01 1.96732e-13 1.06751e-10 2 -7.834585092263225e-01 -7.834585091889598e-01 3.73628e-11 1.86290e-10 3 9.105740905683148e-01 9.105740905777222e-01 9.40736e-12 2.83006e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.220207366979824e+00 -1.220207366970176e+00 9.64784e-12 1.39870e-10 2 5.304952188700217e-01 5.304952188850620e-01 1.50403e-11 1.07504e-10 3 -1.323339104153645e+00 -1.323339104224136e+00 7.04916e-11 3.52688e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 -3.827832872234083e-01 -3.827832871817795e-01 4.16289e-11 1.94977e-10 2 7.369542823576848e-01 7.369542823772177e-01 1.95329e-11 1.63682e-09 * 3 -1.200144236726459e+00 -1.200144236702630e+00 2.38296e-11 1.22210e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.360743816520373e-01 3.360743815476139e-01 1.04423e-10 2.22622e-10 2 -3.927160833718517e-01 -3.927160833838441e-01 1.19924e-11 6.13602e-10 3 1.758441927818616e+00 1.758441927813771e+00 4.84568e-12 5.27711e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.554814884467342e+00 -1.554814884493299e+00 2.59575e-11 1.48785e-10 2 -1.970248567565289e+00 -1.970248567565315e+00 2.57572e-14 1.59540e-09 * 3 2.302219631043442e+00 2.302219631051816e+00 8.37375e-12 1.03635e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -4.226406965844509e-01 -4.226406965835279e-01 9.22928e-13 3.22963e-09 * 2 4.180113837715652e-01 4.180113837715069e-01 5.83422e-14 2.23385e-09 * 3 2.344969762581674e-01 2.344969762621711e-01 4.00363e-12 1.54181e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 7.315129654459847e-01 7.315129654393697e-01 6.61493e-12 1.37001e-10 2 -7.105990586756438e-01 -7.105990586442679e-01 3.13759e-11 1.58537e-10 3 -4.428947167547299e-01 -4.428947167755933e-01 2.08634e-11 2.06108e-09 * ----------------------------------------------------------------------------------------------------- 21 V 1 1.263799853991867e+00 1.263799853985778e+00 6.08824e-12 6.70931e-09 * 2 1.018691498990288e+00 1.018691498992230e+00 1.94178e-12 3.14001e-10 3 -1.002887840213620e+00 -1.002887840117070e+00 9.65494e-11 2.81612e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.485677398074960e-01 -4.485677398120476e-01 4.55158e-12 1.85620e-10 2 -3.939797016051219e+00 -3.939797015973592e+00 7.76277e-11 8.11786e-11 3 -5.790491715133136e+00 -5.790491715108620e+00 2.45164e-11 5.83436e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.286308760070888e-02 -2.286308759395651e-02 6.75237e-12 1.92209e-10 2 3.464738004419036e-01 3.464738004143256e-01 2.75779e-11 4.74847e-10 3 1.149861200055391e+00 1.149861200069635e+00 1.42442e-11 6.38987e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.045360709862099e+00 -1.045360709831602e+00 3.04969e-11 7.10962e-11 2 1.451598641998176e+00 1.451598641997550e+00 6.25722e-13 1.68642e-10 3 -1.254483236815420e+00 -1.254483236855562e+00 4.01414e-11 2.57647e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.652194316192150e-01 -6.652194316280809e-01 8.86591e-12 1.23009e-10 2 -9.348947140705797e-01 -9.348947140787571e-01 8.17746e-12 4.91449e-10 3 -2.828192539105114e+00 -2.828192539106706e+00 1.59162e-12 3.00457e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.930776176538177e+00 2.930776176533681e+00 4.49640e-12 7.21894e-11 2 1.059260605870779e+00 1.059260605860913e+00 9.86611e-12 5.17741e-09 * 3 -1.364702765085134e+00 -1.364702764854696e+00 2.30437e-10 3.12483e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 9.213345867251949e-01 9.213345867208595e-01 4.33531e-12 3.25342e-10 2 -1.631187641470413e+00 -1.631187641495971e+00 2.55589e-11 2.76291e-10 3 1.118340712644490e+00 1.118340712630319e+00 1.41707e-11 3.17340e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.616148679057184e+00 -1.616148679117096e+00 5.99116e-11 8.04339e-11 2 1.409825278895383e+00 1.409825278890623e+00 4.75975e-12 1.67819e-10 3 2.589487754156597e+00 2.589487754146121e+00 1.04756e-11 4.61493e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 2.169734306870318e+00 2.169734306967217e+00 9.68998e-11 7.89296e-10 2 1.168370170392332e+00 1.168370170276398e+00 1.15934e-10 4.28394e-10 3 -2.905506139459163e-02 -2.905506138755740e-02 7.03423e-12 7.18303e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 4.054368863385110e-01 4.054368863399959e-01 1.48492e-12 1.61482e-10 2 -7.111907336617052e-01 -7.111907336763817e-01 1.46766e-11 3.35440e-10 3 1.335929915591040e+00 1.335929915599664e+00 8.62377e-12 2.33582e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -8.206737568330761e-01 -8.206737568323221e-01 7.53952e-13 6.53420e-09 * 2 1.292381196251569e+00 1.292381196264187e+00 1.26175e-11 1.69782e-09 * 3 4.766854508497201e+00 4.766854508510506e+00 1.33049e-11 2.86830e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.579066761751271e-01 -2.579066761753717e-01 2.44582e-13 3.33661e-11 2 -8.220645806850064e-01 -8.220645807130028e-01 2.79964e-11 1.28412e-10 3 -1.297972800459145e+00 -1.297972800391021e+00 6.81240e-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 = ----------------------- = 8.04319e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.04319e-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 8.04319e-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.