!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_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 = 3.52139186859 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.280328767356973e-01 4.280328767250233e-01 1.06741e-11 5.00392e-10 2 -2.782440375818109e-01 -2.782440375810513e-01 7.59670e-13 4.69437e-11 3 -2.427589046723117e-01 -2.427589046892295e-01 1.69178e-11 1.47097e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.945380340091346e-01 -8.945380339560670e-01 5.30676e-11 1.96642e-10 2 8.101560045268730e-01 8.101560045079402e-01 1.89327e-11 1.27850e-10 3 1.045849926615606e+00 1.045849926667070e+00 5.14639e-11 2.30773e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.537894607054974e-01 8.537894606983926e-01 7.10487e-12 1.13557e-09 * 2 9.108791639994374e-01 9.108791639758779e-01 2.35595e-11 1.31139e-10 3 -7.459561105837059e-01 -7.459561106164585e-01 3.27526e-11 7.17824e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.237798708056372e+00 1.237798708058437e+00 2.06568e-12 2.85872e-10 2 3.237916928511497e-01 3.237916928954589e-01 4.43092e-11 1.46029e-10 3 1.020636549325660e+00 1.020636549337292e+00 1.16318e-11 4.91500e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.472543543081162e-01 5.472543543189375e-01 1.08213e-11 2.76003e-11 2 -3.646824746304517e-02 -3.646824744645876e-02 1.65864e-11 3.00018e-10 3 5.020282252220210e-01 5.020282252471934e-01 2.51724e-11 1.34836e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.277260560896254e-01 -7.277260560940536e-01 4.42824e-12 1.61204e-10 2 5.254050956219199e-01 5.254050956453690e-01 2.34490e-11 3.27903e-10 3 6.293922312948744e-01 6.293922313103502e-01 1.54757e-11 2.86291e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.755781631660033e-01 5.755781631581057e-01 7.89757e-12 7.05636e-12 2 -3.415419410299396e+00 -3.415419410313215e+00 1.38192e-11 2.61514e-10 3 -4.141310042401606e+00 -4.141310042388642e+00 1.29647e-11 1.22619e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.302770906190235e+00 -2.302770906048700e+00 1.41535e-10 2.69533e-10 2 -2.085438814099560e+00 -2.085438814152215e+00 5.26548e-11 4.47049e-10 3 -1.083380028391887e+00 -1.083380028394677e+00 2.79043e-12 1.31559e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.896242239080696e-01 -1.896242238962878e-01 1.17818e-11 4.24317e-11 2 -1.930117541762523e+00 -1.930117541761835e+00 6.87894e-13 1.40762e-10 3 -2.326305877843085e+00 -2.326305877880649e+00 3.75642e-11 8.39844e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.511550624239322e+00 -1.511550624244652e+00 5.33040e-12 1.18965e-09 * 2 9.907434353199217e-01 9.907434352848342e-01 3.50875e-11 1.25205e-09 * 3 -1.699345186624049e+00 -1.699345186625947e+00 1.89782e-12 9.58675e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.014909288274584e+00 -1.014909288243022e+00 3.15621e-11 6.98319e-10 2 -1.556578901430137e+00 -1.556578901392342e+00 3.77949e-11 3.32063e-10 3 2.190061454575410e+00 2.190061454568728e+00 6.68221e-12 2.01082e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.512112058010574e-01 4.512112058094327e-01 8.37530e-12 5.18524e-10 2 1.736567639882424e+00 1.736567639891384e+00 8.95972e-12 7.35268e-09 * 3 1.694858265144942e+00 1.694858265136401e+00 8.54050e-12 3.05713e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.474999677273934e+00 -2.474999677181112e+00 9.28222e-11 2.94118e-09 * 2 -3.293028711542531e+00 -3.293028711409349e+00 1.33182e-10 4.23586e-10 3 -4.692719167030702e+00 -4.692719167076299e+00 4.55973e-11 2.70695e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.399709843996607e+00 1.399709843852789e+00 1.43818e-10 1.53438e-10 2 2.147799148279312e+00 2.147799148205468e+00 7.38436e-11 3.42385e-10 3 -8.893409192519656e-01 -8.893409192448767e-01 7.08889e-12 2.60698e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.239730602320969e+00 4.239730602361614e+00 4.06448e-11 1.41464e-09 * 2 -1.612312898858496e+00 -1.612312898885900e+00 2.74041e-11 1.52477e-10 3 1.801700231978193e+00 1.801700231926660e+00 5.15330e-11 2.81814e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.211779180606271e+00 1.211779180589518e+00 1.67528e-11 1.98205e-10 2 2.994416887454713e+00 2.994416887453810e+00 9.03277e-13 2.25763e-10 3 1.824782724548327e+00 1.824782724517165e+00 3.11617e-11 3.90221e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.481735581294082e+00 -1.481735581305984e+00 1.19018e-11 3.38277e-10 2 2.688543421187309e-01 2.688543420040008e-01 1.14730e-10 2.33913e-10 3 -5.997154326934377e-01 -5.997154326747181e-01 1.87197e-11 2.35194e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.490262752815793e-01 4.490262752807714e-01 8.07909e-13 4.98692e-11 2 2.184895010365575e+00 2.184895010369335e+00 3.76010e-12 1.03806e-10 3 -1.579490783917002e+00 -1.579490783906027e+00 1.09752e-11 7.89919e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.465607819059638e+00 1.465607819113198e+00 5.35607e-11 1.21451e-09 * 2 -1.040682678371520e+00 -1.040682678306025e+00 6.54943e-11 1.25314e-10 3 1.651663478065628e+00 1.651663478065009e+00 6.18616e-13 1.86327e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 2.930188062782871e-01 2.930188062700854e-01 8.20177e-12 4.50593e-11 2 6.104001046700902e-01 6.104001046799421e-01 9.85190e-12 2.37228e-10 3 -4.712963612394578e-01 -4.712963612132857e-01 2.61721e-11 2.72490e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.956201982469750e+00 -1.956201982468865e+00 8.84848e-13 9.28650e-11 2 1.455895920111110e-01 1.455895919584977e-01 5.26134e-11 4.70696e-11 3 8.949044710490667e-01 8.949044710689501e-01 1.98834e-11 2.40274e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.333010049909019e-01 5.333010049999803e-01 9.07840e-12 5.64435e-10 2 3.672237983755654e+00 3.672237983758073e+00 2.41940e-12 3.45648e-10 3 3.919255206278756e+00 3.919255206246629e+00 3.21267e-11 5.05631e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 5.353961637381359e-01 5.353961637974839e-01 5.93480e-11 9.81745e-11 2 -1.430183612765686e-01 -1.430183612709651e-01 5.60346e-12 3.59499e-11 3 -2.109345070058761e-01 -2.109345070235858e-01 1.77097e-11 5.74552e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.098919501785968e-01 -6.098919501354872e-01 4.31095e-11 3.25507e-10 2 9.537192037617466e-01 9.537192036148648e-01 1.46882e-10 1.52390e-10 3 -8.024843386620857e-01 -8.024843387059160e-01 4.38303e-11 2.98636e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.627087292130373e-01 -3.627087292140562e-01 1.01891e-12 9.60828e-11 2 -1.362245902171779e+00 -1.362245902160212e+00 1.15672e-11 2.09731e-10 3 3.902702788859744e-02 3.902702788387487e-02 4.72257e-12 2.16001e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.332009422383112e+00 -1.332009422392786e+00 9.67448e-12 2.22779e-10 2 9.934825220162199e-01 9.934825220289392e-01 1.27193e-11 1.50144e-10 3 -1.238105205848890e+00 -1.238105205855343e+00 6.45284e-12 7.93624e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.964564312201612e+00 1.964564312224682e+00 2.30700e-11 1.47974e-10 2 -4.706389970638266e+00 -4.706389970723286e+00 8.50200e-11 1.11687e-09 * 3 2.542328336850399e-01 2.542328336497974e-01 3.52425e-11 1.03877e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.563228342504699e+00 -2.563228342426191e+00 7.85083e-11 1.16644e-10 2 2.603979029215379e+00 2.603979029127172e+00 8.82072e-11 1.77426e-09 * 3 -2.020190023021413e-01 -2.020190023094922e-01 7.35090e-12 1.47595e-09 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.217893677284044e+00 -1.217893677299059e+00 1.50142e-11 2.30870e-10 2 -1.392987439983574e+00 -1.392987440019256e+00 3.56828e-11 1.74632e-10 3 1.460885371958501e+00 1.460885371968965e+00 1.04636e-11 4.66515e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.621043351722754e-02 5.621043351442402e-02 2.80352e-12 1.05060e-10 2 1.082967059653755e+00 1.082967059666133e+00 1.23777e-11 7.04945e-10 3 9.294662072676895e-01 9.294662072999915e-01 3.23020e-11 3.41025e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.124391364792205e+00 1.124391364795387e+00 3.18190e-12 3.32485e-10 2 -1.277258000772829e+00 -1.277258000791371e+00 1.85418e-11 6.04377e-11 3 5.596758415040231e-01 5.596758415093833e-01 5.36027e-12 1.01054e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.273387919756049e+00 1.273387919774490e+00 1.84408e-11 7.49008e-11 2 1.174307000748022e+00 1.174307000747854e+00 1.68754e-13 2.96749e-11 3 5.067418220658689e-01 5.067418221406188e-01 7.47499e-11 1.59586e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 4.54818e-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. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.11129951477 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.609951180701310e-01 6.609951180390531e-01 3.10779e-11 1.88848e-10 2 5.322517264714089e-01 5.322517264448726e-01 2.65363e-11 3.43942e-10 3 9.079650879961727e-01 9.079650880094271e-01 1.32544e-11 2.16058e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.054188795007331e+00 -1.054188795007876e+00 5.44897e-13 2.66775e-10 2 9.183280249934945e-01 9.183280249979576e-01 4.46310e-12 4.70961e-11 3 -1.073809860299662e+00 -1.073809860260236e+00 3.94269e-11 2.67568e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.440352340927499e+00 -1.440352340935575e+00 8.07598e-12 4.24216e-11 2 -9.842952137852040e-01 -9.842952137802529e-01 4.95115e-12 2.24196e-10 3 -5.855334671063170e-01 -5.855334671080886e-01 1.77158e-12 8.12651e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 7.243352712319707e-01 7.243352712264486e-01 5.52214e-12 3.94470e-10 2 2.803625707949002e-01 2.803625707833635e-01 1.15367e-11 2.94342e-10 3 6.673816500401519e-01 6.673816500428069e-01 2.65499e-12 4.38148e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.419706202986560e-01 -2.419706203255511e-01 2.68951e-11 5.19918e-10 2 -5.108774824960164e-02 -5.108774825086652e-02 1.26488e-12 1.74493e-10 3 1.243111334713277e-01 1.243111334394953e-01 3.18324e-11 2.14656e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.465546956770468e-01 1.465546956719329e-01 5.11394e-12 2.67708e-10 2 -1.663321183654476e-01 -1.663321183618316e-01 3.61594e-12 4.20408e-11 3 9.823467695634795e-02 9.823467689776816e-02 5.85798e-11 5.12774e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -6.752819600300773e-01 -6.752819600453271e-01 1.52498e-11 3.57036e-10 2 -1.642860738228609e-02 -1.642860735903540e-02 2.32507e-11 2.16295e-10 3 1.826236228206469e-01 1.826236228379692e-01 1.73223e-11 3.51723e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 1.692656588838326e+00 1.692656588832974e+00 5.35239e-12 6.30997e-11 2 2.137078558254246e+00 2.137078558178811e+00 7.54343e-11 2.19883e-10 3 1.237802424408829e+00 1.237802424303194e+00 1.05635e-10 6.52573e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.361416353378238e-01 -3.361416353459637e-01 8.13988e-12 2.58737e-10 2 -7.734689984011144e-01 -7.734689983994635e-01 1.65090e-12 1.06084e-10 3 -1.391023872422234e+00 -1.391023872442533e+00 2.02984e-11 9.64133e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -4.334541254874540e-01 -4.334541254917572e-01 4.30311e-12 3.05808e-10 2 1.917138789989607e+00 1.917138790067634e+00 7.80276e-11 1.97114e-09 * 3 -8.107674087171324e-01 -8.107674087096564e-01 7.47602e-12 4.86579e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.872160660772578e+00 1.872160660853254e+00 8.06764e-11 6.37921e-11 2 -2.564797910550078e+00 -2.564797910555924e+00 5.84599e-12 9.35581e-11 3 2.172632698207345e+00 2.172632698223125e+00 1.57803e-11 1.23416e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.947570835381103e-01 -7.947570835313706e-01 6.73961e-12 2.94296e-10 2 1.146906679624494e+00 1.146906679647955e+00 2.34606e-11 7.22937e-11 3 1.328042548517346e+00 1.328042548510810e+00 6.53588e-12 1.22452e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.066364259030121e+00 1.066364259025065e+00 5.05640e-12 1.19213e-10 2 -6.543023551006041e-01 -6.543023550949979e-01 5.60618e-12 1.83749e-09 * 3 1.434405991181454e-02 1.434405991873537e-02 6.92084e-12 1.24933e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -6.369188758255007e-01 -6.369188758445261e-01 1.90254e-11 1.12633e-10 2 -6.870687112902091e-01 -6.870687113239831e-01 3.37740e-11 6.31429e-10 3 2.213893719431380e-01 2.213893719385219e-01 4.61609e-12 8.50037e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.967577642518698e-01 2.967577642271005e-01 2.47693e-11 3.18530e-10 2 -1.527804819561444e+00 -1.527804819569061e+00 7.61680e-12 4.22381e-07 * 3 4.812517547992243e-01 4.812517548605678e-01 6.13435e-11 1.33044e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.719015100676803e+00 -1.719015100663359e+00 1.34435e-11 1.54959e-10 2 5.795352666335629e-01 5.795352666378285e-01 4.26559e-12 8.51221e-10 3 -3.177405897597180e-01 -3.177405898430334e-01 8.33154e-11 1.40690e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -8.949290837155065e-02 -8.949290831514890e-02 5.64017e-11 1.55009e-10 2 -6.691504993071743e-01 -6.691504993172402e-01 1.00659e-11 1.51380e-10 3 6.507324510057436e-02 6.507324511354837e-02 1.29740e-11 5.89162e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 7.786915375332262e-01 7.786915375235439e-01 9.68225e-12 1.27405e-10 2 7.948381640118327e-01 7.948381640782904e-01 6.64577e-11 3.16490e-10 3 -1.137221609317456e+00 -1.137221609326087e+00 8.63087e-12 3.68557e-09 * ----------------------------------------------------------------------------------------------------- 19 Ti 1 -9.528200458634514e-01 -9.528200458902869e-01 2.68355e-11 2.71304e-11 2 3.695519224946587e-01 3.695519224945736e-01 8.50986e-14 6.24127e-10 3 1.023921250391430e+00 1.023921250391303e+00 1.27676e-13 1.40580e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.655750830177120e-01 -8.655750830159687e-01 1.74327e-12 1.49201e-10 2 -7.171769881751763e-01 -7.171769881822291e-01 7.05280e-12 1.06855e-10 3 4.161540636213029e-01 4.161540636447640e-01 2.34611e-11 1.52996e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 9.489945487847701e-01 9.489945487699110e-01 1.48591e-11 3.03438e-10 2 -9.973296459934388e-01 -9.973296460130564e-01 1.96176e-11 4.52170e-10 3 5.229867946515004e-02 5.229867947754561e-02 1.23956e-11 6.79692e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.181430568232427e+00 1.181430568266313e+00 3.38860e-11 6.17044e-11 2 1.966630728782508e+00 1.966630728823947e+00 4.14397e-11 1.50367e-10 3 4.870702160158024e-01 4.870702161471701e-01 1.31368e-10 4.32051e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -9.525982730538622e-01 -9.525982730554822e-01 1.61993e-12 4.09987e-10 2 8.583615436726590e-01 8.583615436232721e-01 4.93869e-11 1.36454e-10 3 -9.162132551390303e-01 -9.162132551269164e-01 1.21139e-11 5.85515e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -1.146702301568148e+00 -1.146702301561405e+00 6.74327e-12 1.41338e-10 2 -1.432530812073876e+00 -1.432530812111781e+00 3.79046e-11 1.10117e-10 3 -6.461208395323641e-01 -6.461208394567063e-01 7.56578e-11 1.64205e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.127470744183591e+00 -1.127470744247560e+00 6.39688e-11 2.84411e-10 2 -2.081506284320502e+00 -2.081506284366416e+00 4.59135e-11 1.08590e-09 * 3 -3.168347908653499e+00 -3.168347908603269e+00 5.02305e-11 1.17736e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.621653520249397e+00 2.621653520176365e+00 7.30322e-11 3.90630e-10 2 1.556180400844260e-01 1.556180400958122e-01 1.13862e-11 1.63358e-10 3 -1.266017510376898e+00 -1.266017510387509e+00 1.06102e-11 1.89224e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.576481242650732e+00 3.576481242681678e+00 3.09459e-11 3.68944e-10 2 2.113018431505120e-02 2.113018439007342e-02 7.50222e-11 3.94578e-11 3 2.074080105100551e-01 2.074080105033631e-01 6.69204e-12 3.88451e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.758661638844918e+00 -1.758661638776719e+00 6.81986e-11 1.15913e-10 2 2.025507022622143e+00 2.025507022646355e+00 2.42117e-11 2.97254e-09 * 3 2.017927732958003e+00 2.017927732926267e+00 3.17355e-11 1.84297e-09 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.041827171499681e+00 -1.041827171487190e+00 1.24913e-11 2.46620e-10 2 7.444821930293535e-01 7.444821929078620e-01 1.21491e-10 2.49646e-10 3 9.696186013818657e-01 9.696186014792684e-01 9.74026e-11 2.25780e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 4.150580388677727e-01 4.150580389034915e-01 3.57188e-11 1.97393e-10 2 4.886737253198367e-01 4.886737253433514e-01 2.35147e-11 2.45094e-10 3 -1.123870217223758e+00 -1.123870217230775e+00 7.01661e-12 3.33902e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 5.672632116485536e-01 5.672632116708788e-01 2.23251e-11 2.04979e-10 2 -6.768553314355733e-01 -6.768553314179008e-01 1.76725e-11 1.35580e-10 3 9.606847412315191e-02 9.606847411420628e-02 8.94562e-12 5.39608e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -1.282168322306755e+00 -1.282168322299306e+00 7.44937e-12 1.71211e-10 2 -9.362590971024541e-01 -9.362590971040246e-01 1.57041e-12 8.65550e-11 3 -3.348527640916103e-01 -3.348527640756366e-01 1.59737e-11 3.05838e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 3.55048e-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 = 3.79364871979 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 1.112632031827448e+00 1.112632031827871e+00 4.23661e-13 3.78975e-11 2 9.892388364603075e-01 9.892388364678500e-01 7.54252e-12 6.14834e-11 3 1.155885057777772e+00 1.155885057780154e+00 2.38187e-12 3.56861e-10 * ----------------------------------------------------------------------------------------------------- 2 V 1 -1.588590793669401e-01 -1.588590793730948e-01 6.15474e-12 4.69071e-11 2 -3.570300646338610e-01 -3.570300646404475e-01 6.58645e-12 5.99394e-11 3 -3.989155435509726e-01 -3.989155435513362e-01 3.63654e-13 3.57583e-10 * ----------------------------------------------------------------------------------------------------- 3 V 1 -3.674257882911962e-01 -3.674257882960088e-01 4.81259e-12 7.65827e-11 2 3.450766937062117e-01 3.450766937088477e-01 2.63606e-12 5.55218e-11 3 4.486924692290493e-01 4.486924692467570e-01 1.77077e-11 2.21938e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -2.315987055007340e-01 -2.315987055025646e-01 1.83062e-12 2.30587e-11 2 -3.207257624636706e-01 -3.207257624654120e-01 1.74133e-12 7.19824e-10 * 3 -1.277144452765355e+00 -1.277144452772919e+00 7.56328e-12 4.05567e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 3.656444778177014e-03 3.656444778588845e-03 4.11831e-13 1.53261e-11 2 7.889322569552570e-01 7.889322569597638e-01 4.50673e-12 6.33624e-11 3 7.283515000931323e-01 7.283515001031385e-01 1.00062e-11 5.57528e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -9.179235466016069e-01 -9.179235466037856e-01 2.17870e-12 1.01199e-10 2 2.056356877959136e-01 2.056356877819669e-01 1.39467e-11 6.73350e-11 3 5.450661145247016e-01 5.450661145187390e-01 5.96256e-12 2.56131e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.901655943421993e-01 -5.901655943422947e-01 9.53682e-14 4.40891e-11 2 9.359666134893355e-01 9.359666135016075e-01 1.22720e-11 3.02958e-11 3 -7.861945056011788e-02 -7.861945056056452e-02 4.46643e-13 4.30464e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 8.614016023600668e-01 8.614016023789490e-01 1.88822e-11 9.66641e-11 2 -4.107246010500436e-02 -4.107246011293147e-02 7.92711e-12 1.60700e-10 3 7.691538053321088e-01 7.691538053215455e-01 1.05632e-11 9.65606e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 7.050421568393718e-01 7.050421568449070e-01 5.53524e-12 3.91094e-11 2 -1.772313155336181e-01 -1.772313155344100e-01 7.91978e-13 1.45334e-10 3 8.629453228499969e-01 8.629453228389843e-01 1.10126e-11 6.45748e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -7.882590841114603e-01 -7.882590841138680e-01 2.40774e-12 2.26679e-11 2 9.715763452179654e-01 9.715763451893092e-01 2.86562e-11 1.20158e-10 3 -1.228959996035064e+00 -1.228959996028469e+00 6.59495e-12 9.46316e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.153919068410956e+00 -1.153919068412816e+00 1.86007e-12 2.04679e-10 2 -1.805715776432047e+00 -1.805715776434931e+00 2.88458e-12 9.54474e-11 3 9.917561451987092e-01 9.917561451465232e-01 5.21860e-11 1.64948e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 1.144389150363559e-01 1.144389150245890e-01 1.17670e-11 6.87887e-11 2 -7.170304455575164e-01 -7.170304455746200e-01 1.71037e-11 4.58517e-11 3 2.916839816460889e-02 2.916839816017217e-02 4.43673e-12 4.33155e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 1.270225062917518e+00 1.270225062884186e+00 3.33316e-11 1.78183e-10 2 -4.978441330748683e-01 -4.978441330861237e-01 1.12554e-11 6.64961e-11 3 -1.203268009671296e-01 -1.203268009616456e-01 5.48393e-12 3.27579e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.099985585308687e+00 -1.099985585306641e+00 2.04614e-12 1.84642e-09 * 2 -1.427506227697949e+00 -1.427506227712665e+00 1.47153e-11 7.08280e-11 3 1.121406226336530e+00 1.121406226326375e+00 1.01552e-11 1.14881e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.052707912796617e+00 -1.052707912796364e+00 2.52909e-13 1.36089e-11 2 -1.304342245544626e-01 -1.304342245792395e-01 2.47768e-11 4.31069e-11 3 4.875445037783239e-01 4.875445037758906e-01 2.43328e-12 3.69748e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 1.518968687134876e+00 1.518968687132270e+00 2.60614e-12 2.72664e-11 2 4.581293317648638e-01 4.581293317626577e-01 2.20601e-12 6.48441e-11 3 1.068421641098015e+00 1.068421641102496e+00 4.48108e-12 5.09401e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 1.932359267979934e-01 1.932359267896499e-01 8.34346e-12 8.90729e-11 2 2.566874792327268e-01 2.566874792281228e-01 4.60398e-12 4.51026e-11 3 -4.256092579882954e-01 -4.256092579855625e-01 2.73287e-12 6.93738e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 1.052105196295848e+00 1.052105196304221e+00 8.37286e-12 5.59488e-10 * 2 -3.450930871316094e-01 -3.450930871433590e-01 1.17495e-11 1.18090e-09 * 3 -4.787027980537540e-02 -4.787027981339588e-02 8.02048e-12 2.05467e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.133677171149363e-01 -2.133677171118838e-01 3.05245e-12 2.45800e-11 2 5.955764013625584e-01 5.955764013649573e-01 2.39886e-12 4.35210e-11 3 -5.330717498574555e-01 -5.330717498751107e-01 1.76552e-11 2.22994e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 7.330114616160701e-01 7.330114616025478e-01 1.35223e-11 4.06403e-11 2 1.067231552838465e-01 1.067231553035393e-01 1.96927e-11 1.60348e-10 3 1.623707405863299e-01 1.623707406074989e-01 2.11689e-11 5.04771e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.384572799642700e+00 -1.384572799651848e+00 9.14779e-12 7.65219e-11 2 1.762989739233423e-01 1.762989739301651e-01 6.82288e-12 3.37373e-11 3 -2.130371854052687e+00 -2.130371854023576e+00 2.91109e-11 8.44911e-11 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.676406443122203e-01 -1.676406443174826e-01 5.26232e-12 4.99082e-11 2 9.952417547389028e-01 9.952417547544580e-01 1.55552e-11 6.02884e-12 3 -9.255829776653309e-01 -9.255829776706658e-01 5.33484e-12 6.04166e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 4.643014203611844e-01 4.643014203678761e-01 6.69170e-12 6.27745e-11 2 -2.163772280403758e-01 -2.163772280475355e-01 7.15977e-12 6.06572e-11 3 9.384504591255370e-01 9.384504591200905e-01 5.44653e-12 2.30955e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 2.674327848258580e-01 2.674327848239516e-01 1.90642e-12 3.96728e-10 * 2 -5.758129949760500e-01 -5.758129949710122e-01 5.03775e-12 1.92069e-11 3 5.039258093931126e-01 5.039258093628526e-01 3.02600e-11 3.56528e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.437697642119641e-02 -1.437697640922878e-02 1.19676e-11 4.06414e-11 2 1.087307270185594e+00 1.087307270178728e+00 6.86606e-12 1.41725e-10 3 6.150781078660590e-01 6.150781078771259e-01 1.10669e-11 2.15702e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -8.648203232526828e-01 -8.648203232505119e-01 2.17082e-12 7.24130e-11 2 3.458546141054037e-01 3.458546141040260e-01 1.37768e-12 5.12067e-11 3 1.098724499918938e+00 1.098724499918972e+00 3.44169e-14 3.97474e-10 * ----------------------------------------------------------------------------------------------------- 27 V 1 -1.126938919529756e+00 -1.126938919520940e+00 8.81628e-12 3.93539e-11 2 6.963573498438195e-01 6.963573498536936e-01 9.87410e-12 1.00910e-10 3 5.995585243416084e-01 5.995585243480634e-01 6.45506e-12 1.05647e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 2.467779774039229e+00 2.467779774039699e+00 4.69846e-13 6.06200e-11 2 -2.365109118851056e+00 -2.365109118857995e+00 6.93934e-12 1.30008e-10 3 -2.256297176721339e+00 -2.256297176726908e+00 5.56843e-12 4.42242e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.209808205230248e+00 1.209808205253770e+00 2.35219e-11 7.41069e-11 2 6.548850339543492e-01 6.548850339334957e-01 2.08534e-11 2.10147e-11 3 -9.931020825001485e-01 -9.931020825125743e-01 1.24257e-11 6.83842e-09 * ----------------------------------------------------------------------------------------------------- 30 V 1 -1.001251116814430e+00 -1.001251116814647e+00 2.16938e-13 2.15008e-11 2 -1.045972604102711e+00 -1.045972604113174e+00 1.04636e-11 1.72213e-11 3 -2.727670285888316e-01 -2.727670285899063e-01 1.07475e-12 1.69338e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -8.849037640157131e-01 -8.849037640145151e-01 1.19804e-12 1.15847e-10 2 7.363519747134939e-02 7.363519747349830e-02 2.14891e-12 2.51472e-11 3 -8.312092314865402e-01 -8.312092314830134e-01 3.52685e-12 1.88183e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 4.467695577378805e-02 4.467695576091356e-02 1.28745e-11 6.87127e-11 2 3.398324476630517e-01 3.398324476475685e-01 1.54831e-11 4.45390e-11 3 -6.066514430698907e-01 -6.066514430724826e-01 2.59193e-12 9.93446e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 8.32416e-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 = 3.79417804489 | (Configuration in file "config-NiTiV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 8.338209236543828e-01 8.338209236595107e-01 5.12790e-12 7.41944e-11 2 7.866179466410207e-01 7.866179466535539e-01 1.25332e-11 1.79302e-10 3 7.255037109830829e-01 7.255037109887064e-01 5.62350e-12 3.95639e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.748036033173141e+00 -1.748036033170318e+00 2.82330e-12 6.21654e-10 2 -7.131372846783869e-01 -7.131372846534733e-01 2.49136e-11 2.08142e-10 3 -2.731055042052351e+00 -2.731055042004610e+00 4.77409e-11 2.21755e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -9.949852772680075e-01 -9.949852772752166e-01 7.20912e-12 5.76512e-11 2 -1.592509287791980e+00 -1.592509287789921e+00 2.05924e-12 1.08811e-09 3 2.815798430979040e-01 2.815798431513114e-01 5.34074e-11 3.69230e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.575761610149055e-01 -1.575761610028553e-01 1.20503e-11 1.40256e-10 2 1.500777192158292e-01 1.500777192174272e-01 1.59800e-12 1.11621e-10 3 -9.703856659010573e-01 -9.703856658961399e-01 4.91740e-12 9.27584e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 4.209579557913556e-01 4.209579557882606e-01 3.09497e-12 2.63185e-10 2 3.172804575651653e-01 3.172804575937563e-01 2.85910e-11 3.48945e-10 3 8.221464681133996e-01 8.221464681596036e-01 4.62039e-11 1.38037e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.274511126590217e-01 -9.274511126540277e-01 4.99401e-12 7.11165e-10 2 1.428039118642772e-01 1.428039118301988e-01 3.40783e-11 1.68817e-10 3 8.583649555382172e-01 8.583649555119625e-01 2.62548e-11 8.11915e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -1.740291836419674e+00 -1.740291836404802e+00 1.48723e-11 7.00426e-11 2 1.448605587956054e+00 1.448605587968255e+00 1.22011e-11 5.46606e-10 3 1.825567837670061e-02 1.825567838207349e-02 5.37288e-12 2.48856e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.217497317499435e+00 3.217497317502884e+00 3.44880e-12 2.47575e-10 2 1.894674580592042e-01 1.894674580688859e-01 9.68167e-12 3.17950e-10 3 1.245164582248475e+00 1.245164582151872e+00 9.66029e-11 2.70328e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 -8.938696659474191e-01 -8.938696659030216e-01 4.43975e-11 1.17649e-10 2 -1.537337568108218e+00 -1.537337568097976e+00 1.02416e-11 1.02147e-09 3 -5.608706348162584e-01 -5.608706348130662e-01 3.19222e-12 5.03768e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.551845989257127e+00 -1.551845989247555e+00 9.57168e-12 3.42701e-10 2 1.987755007474060e+00 1.987755007483159e+00 9.09850e-12 8.11744e-11 3 7.818117342523748e-01 7.818117342817109e-01 2.93361e-11 1.97122e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -6.521136412458860e-01 -6.521136412506866e-01 4.80060e-12 3.16630e-10 2 1.084774078030215e-01 1.084774077873298e-01 1.56917e-11 1.54908e-09 * 3 -1.681893546386695e+00 -1.681893546423891e+00 3.71954e-11 4.53514e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -3.553038103086082e+00 -3.553038103085905e+00 1.77192e-13 9.23562e-10 2 8.518112928198102e-01 8.518112928347424e-01 1.49323e-11 1.50525e-11 3 -2.164321117739171e+00 -2.164321117744473e+00 5.30243e-12 1.13156e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 3.981434295298532e+00 3.981434295296312e+00 2.22000e-12 5.16529e-11 2 -1.923737758367960e+00 -1.923737758342384e+00 2.55755e-11 2.65576e-10 3 6.119585851605190e-01 6.119585851854433e-01 2.49243e-11 1.17041e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.331794970908593e+00 -1.331794970926194e+00 1.76004e-11 4.68297e-10 2 -1.047876402267784e+00 -1.047876402265008e+00 2.77600e-12 1.67662e-10 3 1.311588701123064e+00 1.311588701103212e+00 1.98515e-11 3.24160e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.559722168258822e+00 -1.559722168262416e+00 3.59357e-12 1.19461e-10 2 1.282385653564323e-01 1.282385654294554e-01 7.30231e-11 3.30416e-10 3 -6.378067074824694e-01 -6.378067074408333e-01 4.16360e-11 3.76007e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 1.858349368521376e+00 1.858349368522909e+00 1.53300e-12 3.38278e-10 2 3.934625536777175e-01 3.934625535949844e-01 8.27331e-11 1.41234e-10 3 -1.733140795845489e+00 -1.733140795829651e+00 1.58378e-11 4.37546e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 5.447029271365338e-01 5.447029271386847e-01 2.15095e-12 8.43464e-11 2 6.188299481854994e-01 6.188299481376391e-01 4.78603e-11 1.07159e-10 3 -1.474124423397665e-01 -1.474124423326986e-01 7.06787e-12 2.46778e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -8.931557424101562e-01 -8.931557424059429e-01 4.21330e-12 1.58865e-11 2 -2.667425996815518e+00 -2.667425996852300e+00 3.67812e-11 6.78744e-10 3 -3.049134067885823e+00 -3.049134067936190e+00 5.03668e-11 2.87831e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 1.139657711104108e+00 1.139657711070198e+00 3.39098e-11 2.30079e-10 2 -1.807920669747443e+00 -1.807920669725424e+00 2.20191e-11 3.38512e-10 3 -3.291719281519886e-01 -3.291719281440622e-01 7.92644e-12 1.79806e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.046405485657775e-01 -8.046405485899618e-01 2.41843e-11 2.72389e-10 2 2.561611153380743e-01 2.561611153306479e-01 7.42634e-12 3.48059e-10 3 -2.728214679663462e-01 -2.728214680325127e-01 6.61665e-11 5.63031e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.960237274260999e+00 1.960237274229589e+00 3.14100e-11 2.85995e-10 2 -5.180119391040013e-01 -5.180119390617273e-01 4.22741e-11 4.14320e-10 3 -4.066921972723399e-01 -4.066921972723730e-01 3.31402e-14 3.42856e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -8.980554558351493e-01 -8.980554558412827e-01 6.13332e-12 4.14436e-10 2 4.504834317434756e-01 4.504834317444351e-01 9.59510e-13 2.37579e-10 3 -3.579592162032222e-01 -3.579592161553533e-01 4.78689e-11 1.21798e-09 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -2.304971194506337e-01 -2.304971194648885e-01 1.42548e-11 1.84217e-09 * 2 2.930705632248823e-01 2.930705632042098e-01 2.06725e-11 4.83549e-10 3 -6.793276086486189e-01 -6.793276086279573e-01 2.06616e-11 3.12106e-12 ----------------------------------------------------------------------------------------------------- 24 V 1 -4.659285223673352e-01 -4.659285223666834e-01 6.51812e-13 4.88867e-10 2 -9.085702130178184e-01 -9.085702130447501e-01 2.69317e-11 1.75258e-10 3 1.355291933141788e+00 1.355291933172761e+00 3.09734e-11 4.80125e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -2.574547502572296e+00 -2.574547502609497e+00 3.72014e-11 2.91381e-10 2 8.340402580207980e-01 8.340402580284018e-01 7.60381e-12 2.35574e-10 3 -6.512959882535169e-02 -6.512959875325014e-02 7.21015e-11 1.85773e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 3.486524086079561e+00 3.486524086081480e+00 1.91891e-12 1.97643e-10 2 5.987726187076859e-01 5.987726186872593e-01 2.04267e-11 3.49533e-10 3 2.394205976773327e+00 2.394205976786890e+00 1.35638e-11 1.40088e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 1.306204182892857e+00 1.306204182922833e+00 2.99756e-11 1.71663e-11 2 3.776684938827196e+00 3.776684938792981e+00 3.42149e-11 1.50969e-10 3 3.947615047007322e+00 3.947615047011253e+00 3.93108e-12 1.28215e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 5.113387468079205e-01 5.113387468240290e-01 1.61086e-11 1.31013e-10 2 -3.209287808786145e-01 -3.209287808300856e-01 4.85289e-11 1.34056e-09 * 3 7.016709451937637e-01 7.016709451759288e-01 1.78350e-11 2.30485e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.197695297235661e+00 1.197695297236832e+00 1.17062e-12 1.73118e-09 * 2 -8.056156752793054e-01 -8.056156752569509e-01 2.23546e-11 2.31636e-11 3 1.110844909828180e+00 1.110844909893214e+00 6.50344e-11 5.59240e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 8.659204272800229e-01 8.659204272651247e-01 1.48982e-11 6.93407e-10 2 3.407430911940817e-01 3.407430911158307e-01 7.82510e-11 3.86456e-10 3 -9.949610326547420e-01 -9.949610326832330e-01 2.84910e-11 6.10398e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 1.602506276124684e+00 1.602506276126864e+00 2.17981e-12 1.38568e-10 2 6.798269300875209e-02 6.798269298437003e-02 2.43821e-11 2.45200e-10 3 2.511270853505850e-01 2.511270853364383e-01 1.41467e-11 7.17502e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -1.949296939247402e+00 -1.949296939258250e+00 1.08475e-11 2.91988e-10 2 1.017050093739933e-01 1.017050093636441e-01 1.03492e-11 1.59913e-10 3 3.649529139829890e-01 3.649529140068003e-01 2.38113e-11 7.89794e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 1.10705e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.55048e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.55048e-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.