!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WuLeeSu_2017_NiCr__MO_880803040302_002 Supported species : Cr Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.6498308181762695 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 5.852458592911035e-01 5.852458592700918e-01 2.10117e-11 5.25312e-09 * 2 3.006682232454372e-01 3.006682232449839e-01 4.53249e-13 1.22921e-10 3 3.912772197487104e-01 3.912772197432078e-01 5.50260e-12 9.23395e-12 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.070123218293221e-01 -9.070123218370468e-01 7.72471e-12 1.22385e-10 2 2.004732323832187e-01 2.004732324478287e-01 6.46100e-11 7.79817e-11 3 8.719970394836004e-01 8.719970394750555e-01 8.54494e-12 4.27927e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783668066770822e-01 -1.783668066538358e-01 2.32465e-11 1.00948e-11 2 1.058141005101686e+00 1.058141005091249e+00 1.04374e-11 6.27762e-10 3 3.766181333358196e-01 3.766181333330476e-01 2.77200e-12 2.22532e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035131982012175e+00 1.035131982012790e+00 6.15064e-13 2.59410e-10 2 -2.815769545961097e-01 -2.815769546135954e-01 1.74858e-11 1.25672e-09 3 -5.397207276083881e-02 -5.397207275898755e-02 1.85126e-12 7.71080e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203531801411149e-01 5.203531801180866e-01 2.30282e-11 1.22896e-10 2 1.215913472062063e-01 1.215913471999731e-01 6.23329e-12 6.19079e-11 3 -2.294013319655208e-01 -2.294013320136968e-01 4.81760e-11 4.77739e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013074497014e-01 -7.207013074603619e-01 1.06605e-11 8.71438e-11 2 6.977718361321102e-01 6.977718361469345e-01 1.48243e-11 8.57074e-11 3 5.569512670099700e-01 5.569512670138443e-01 3.87435e-12 2.07722e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272666377126e+00 2.406272666352693e+00 2.44325e-11 3.70028e-11 2 -4.023963934137186e+00 -4.023963934072475e+00 6.47109e-11 3.76087e-10 3 -4.675014965452047e+00 -4.675014965479324e+00 2.72768e-11 4.19909e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112157445160717e+00 -2.112157445230244e+00 6.95271e-11 5.75717e-10 2 -4.211004609549985e-01 -4.211004609428660e-01 1.21326e-11 2.67440e-10 3 -1.476231963281667e+00 -1.476231963428013e+00 1.46346e-10 1.15684e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294334018515012e+00 -1.294334018508277e+00 6.73461e-12 1.37655e-10 2 -2.213945403369770e+00 -2.213945403347397e+00 2.23732e-11 1.16140e-10 3 -2.064971602679729e-01 -2.064971602953768e-01 2.74040e-11 1.77347e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247134383283e-01 2.919247134246847e-01 1.36436e-11 1.15750e-10 2 2.018935530636899e+00 2.018935530601397e+00 3.55018e-11 3.41615e-10 3 -1.171509193158364e+00 -1.171509193159197e+00 8.33555e-13 1.44817e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728922236052e+00 -1.057728922274502e+00 3.84499e-11 2.06258e-10 2 6.820657611099609e-02 6.820657611070463e-02 2.91461e-13 5.49291e-11 3 8.518812128015200e-01 8.518812127347328e-01 6.67871e-11 7.46565e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990021347852269e-01 4.990021347824524e-01 2.77450e-12 2.63402e-10 2 3.068524361583051e-01 3.068524361462965e-01 1.20086e-11 1.20968e-10 3 4.962050044005368e-01 4.962050044181460e-01 1.76092e-11 2.06339e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433640938162e+00 -1.721433640929275e+00 8.88689e-12 7.11740e-11 2 -2.238938948889848e+00 -2.238938948867392e+00 2.24554e-11 7.20910e-10 3 -3.389649724097594e+00 -3.389649724079020e+00 1.85736e-11 5.06823e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855352582828e-01 5.496855352615316e-01 3.24885e-12 6.47017e-11 2 1.038241206686085e+00 1.038241206684253e+00 1.83165e-12 1.41537e-09 3 -4.066077423321770e-01 -4.066077423431845e-01 1.10075e-11 3.00530e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090622163590e+00 2.954090622235108e+00 7.15183e-11 8.61936e-10 2 -2.922355828146670e+00 -2.922355827974475e+00 1.72195e-10 1.11019e-09 3 3.902174141885042e-01 3.902174139987641e-01 1.89740e-10 1.27082e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692479491879185e-01 6.692479491666395e-01 2.12790e-11 2.28144e-10 2 1.757211032689208e+00 1.757211032696814e+00 7.60569e-12 3.45260e-10 3 1.748653218796581e+00 1.748653218799333e+00 2.75269e-12 5.14835e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.533003485845600e-01 4.533003485953785e-01 1.08185e-11 1.42376e-10 2 6.729017957017548e-01 6.729017956937436e-01 8.01115e-12 2.63124e-10 3 2.501752235942362e-01 2.501752235785102e-01 1.57259e-11 6.97005e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.984775466880290e-02 2.984775464716387e-02 2.16390e-11 1.85180e-10 2 8.534306912012108e-01 8.534306912148616e-01 1.36507e-11 4.69716e-10 3 -1.232035712191294e+00 -1.232035712176351e+00 1.49425e-11 1.85730e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597238360298639e-01 -5.597238360300715e-01 2.07612e-13 1.09471e-09 2 3.682836299643941e-02 3.682836300448684e-02 8.04742e-12 5.33446e-11 3 7.658083764157834e-02 7.658083762205974e-02 1.95186e-11 1.82552e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483179902655218e-01 7.483179902342212e-01 3.13006e-11 1.00652e-10 2 -6.145836908018144e-02 -6.145836908057172e-02 3.90278e-13 1.13771e-11 3 -8.101738849991323e-01 -8.101738849810338e-01 1.80985e-11 1.44335e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091611495143349e+00 -2.091611495142652e+00 6.97220e-13 2.25779e-09 * 2 -1.860115993758231e-02 -1.860115990008429e-02 3.74980e-11 3.34391e-10 3 3.016926263494370e+00 3.016926263485249e+00 9.12070e-12 5.63691e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110616782038e+00 1.133110616852882e+00 7.08440e-11 5.93874e-10 2 2.799882278873101e+00 2.799882278882845e+00 9.74421e-12 6.08362e-10 3 3.050255775448589e+00 3.050255775623892e+00 1.75303e-10 1.72280e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.116033743887551e-01 -8.116033743850420e-01 3.71303e-12 3.54403e-11 2 6.194654706791682e-01 6.194654706712918e-01 7.87648e-12 3.76637e-10 3 -7.751966636961241e-01 -7.751966637040233e-01 7.89924e-12 1.26257e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183855674324e-01 7.331183855087632e-01 5.86692e-11 7.23213e-10 2 -3.287231817636113e-01 -3.287231817856611e-01 2.20498e-11 2.60494e-10 3 -8.094995704339258e-01 -8.094995704030250e-01 3.09008e-11 2.50578e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037414239980914e+00 -1.037414240003747e+00 2.28328e-11 9.28390e-10 2 -2.482059758813908e+00 -2.482059758798735e+00 1.51736e-11 3.49549e-10 3 -1.007556729841334e+00 -1.007556729825575e+00 1.57594e-11 1.29841e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594578654610900e-01 -4.594578654337698e-01 2.73202e-11 5.32706e-10 2 1.390344260427459e+00 1.390344260410702e+00 1.67566e-11 1.46351e-09 3 -2.165158931429058e+00 -2.165158931414166e+00 1.48916e-11 2.47056e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183844306538e+00 2.478183844271419e+00 3.51190e-11 1.07192e-10 2 -3.052020387056907e+00 -3.052020387039903e+00 1.70042e-11 1.46473e-10 3 6.367167080828242e-01 6.367167080983630e-01 1.55388e-11 3.63336e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547135611916e+00 -2.600547135576628e+00 3.52878e-11 4.34874e-10 2 2.905925449728578e+00 2.905925449731474e+00 2.89546e-12 2.26727e-10 3 8.848929029152757e-01 8.848929029219548e-01 6.67910e-12 1.58863e-08 * ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054733304511865e+00 -4.054733304372444e+00 1.39421e-10 5.33474e-10 2 -7.913864958647938e-01 -7.913864959100417e-01 4.52479e-11 7.03396e-10 3 -2.390107660420766e+00 -2.390107660438461e+00 1.76952e-11 1.71599e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324845538350359e-01 -3.324845538148539e-01 2.01820e-11 1.94753e-10 2 1.597045341994979e+00 1.597045342084214e+00 8.92348e-11 1.64136e-10 3 1.777266604613430e+00 1.777266604745995e+00 1.32565e-10 6.19102e-09 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581572488514e+00 3.850581572454592e+00 3.39213e-11 4.74956e-09 * 2 -7.256734934620299e-01 -7.256734934054045e-01 5.66254e-11 1.57130e-10 3 3.518504236946685e+00 3.518504237003848e+00 5.71632e-11 1.30153e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895112450568e+00 1.001895112444182e+00 6.38622e-12 1.64386e-10 2 1.117888298120749e+00 1.117888298101186e+00 1.95637e-11 2.62417e-10 3 1.903494243825588e+00 1.903494243823837e+00 1.75082e-12 2.21746e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 2.01590e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.950381200504127e-01 5.950381199868127e-01 6.36000e-11 6.76295e-11 2 6.324572605589165e-01 6.324572605613527e-01 2.43616e-12 2.77561e-10 3 7.748368776087425e-01 7.748368776153003e-01 6.55775e-12 7.06231e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.217202093202550e+00 -4.217202093241521e+00 3.89706e-11 5.61085e-10 2 2.644702946619214e+00 2.644702946651880e+00 3.26659e-11 9.56102e-11 3 -4.840208188502635e-02 -4.840208189909839e-02 1.40720e-11 4.94678e-09 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.344306034898671e+00 -1.344306034843883e+00 5.47880e-11 4.41414e-10 2 3.143078032121268e-01 3.143078032262127e-01 1.40860e-11 1.67683e-10 3 -6.662262115498202e-01 -6.662262114630314e-01 8.67888e-11 7.50060e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.142635600297302e-01 -5.142635600664683e-01 3.67382e-11 1.38478e-10 2 3.781842358785325e+00 3.781842358755385e+00 2.99405e-11 3.13043e-10 3 -6.102800799743737e+00 -6.102800799733130e+00 1.06075e-11 2.23605e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.886056369714690e+00 3.886056369755668e+00 4.09783e-11 2.63814e-10 2 -2.786333657639224e+00 -2.786333657596864e+00 4.23603e-11 3.57269e-10 3 3.492778714384638e-01 3.492778714429697e-01 4.50590e-12 1.59427e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.192184194132197e-01 2.192184194323530e-01 1.91333e-11 6.22864e-11 2 -2.925257820952196e-02 -2.925257821060932e-02 1.08737e-12 8.00956e-11 3 4.041961624752801e-01 4.041961624492337e-01 2.60464e-11 1.49072e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.070467111356601e-02 -3.070467107448193e-02 3.90841e-11 1.55494e-10 2 9.225519149499279e-01 9.225519149261867e-01 2.37412e-11 1.11243e-10 3 -6.688735767164086e-01 -6.688735767300010e-01 1.35925e-11 8.49109e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 6.015748339094537e-01 6.015748339038781e-01 5.57554e-12 2.22092e-10 2 -4.450148524529745e+00 -4.450148524473826e+00 5.59188e-11 3.67335e-10 3 4.466287623958529e+00 4.466287623958803e+00 2.74447e-13 5.67448e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.519184500583361e-01 -8.519184500490098e-01 9.32632e-12 2.03724e-10 2 5.433952134402623e-02 5.433952131279857e-02 3.12277e-11 4.00007e-10 3 -1.245183177073934e+00 -1.245183177083011e+00 9.07718e-12 1.52784e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.725325565764972e-01 1.725325566183671e-01 4.18699e-11 1.30448e-10 2 -7.995174862493997e-01 -7.995174862311218e-01 1.82778e-11 2.70765e-11 3 3.286662562600355e-01 3.286662562515370e-01 8.49854e-12 1.65838e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.343641884667473e+00 1.343641884676098e+00 8.62443e-12 4.98808e-11 2 1.220047749144989e+00 1.220047749198405e+00 5.34159e-11 2.49903e-10 3 2.023715162778891e+00 2.023715162846931e+00 6.80394e-11 9.77511e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -9.043676588911415e-02 -9.043676588679915e-02 2.31500e-12 6.87009e-11 2 -5.321146811434905e-01 -5.321146811504827e-01 6.99218e-12 1.13819e-10 3 5.868505129578643e-01 5.868505129426114e-01 1.52529e-11 1.14328e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.406994203384333e+00 1.406994203372475e+00 1.18576e-11 6.86921e-10 2 4.616904071750410e+00 4.616904071651840e+00 9.85700e-11 5.50090e-10 3 -3.726761834054406e+00 -3.726761834015286e+00 3.91198e-11 1.32361e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.234065244973761e-01 -8.234065244905187e-01 6.85740e-12 1.45698e-10 2 -9.774927176215776e-01 -9.774927176436026e-01 2.20249e-11 7.14490e-10 3 8.780282031697226e-01 8.780282032049797e-01 3.52570e-11 1.19967e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -3.520231912322903e-02 -3.520231912454279e-02 1.31375e-12 4.65280e-10 2 7.664057271629122e-01 7.664057271654717e-01 2.55951e-12 1.17530e-10 3 -1.294731295641841e+00 -1.294731295624750e+00 1.70906e-11 1.84086e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.867970316377271e+00 1.867970316414113e+00 3.68423e-11 3.31369e-10 2 -9.683924708856715e-01 -9.683924709848297e-01 9.91582e-11 1.57831e-10 3 -1.714961821002848e+00 -1.714961820992074e+00 1.07743e-11 3.00661e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.350731448367394e-01 -1.350731448142445e-01 2.24949e-11 2.52825e-10 2 -6.104932284707307e+00 -6.104932284705976e+00 1.33138e-12 4.70175e-11 3 3.715035982704210e+00 3.715035982713454e+00 9.24461e-12 1.89316e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.323858246815778e+00 4.323858246774919e+00 4.08589e-11 3.20131e-10 2 -2.448672898152008e+00 -2.448672898089439e+00 6.25695e-11 2.44043e-09 * 3 -1.641632324268287e+00 -1.641632324179827e+00 8.84595e-11 6.68050e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.325156641792291e-04 8.325155722051293e-04 9.19741e-11 1.05622e-10 2 8.754704270238288e-01 8.754704270120015e-01 1.18273e-11 6.27283e-11 3 -1.062537986504363e+00 -1.062537986456540e+00 4.78229e-11 4.84996e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.301914949695028e-01 -8.301914949453527e-01 2.41501e-11 1.87072e-10 2 9.127417776689044e-01 9.127417775539181e-01 1.14986e-10 3.78731e-10 3 2.333725687313294e+00 2.333725687289192e+00 2.41012e-11 7.61373e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.103783231861725e+00 1.103783231893163e+00 3.14380e-11 1.46921e-09 2 6.203542529517937e-01 6.203542528979739e-01 5.38198e-11 2.61891e-10 3 2.061734440415226e+00 2.061734440468225e+00 5.29989e-11 5.31057e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.965577817356447e+00 1.965577817387664e+00 3.12168e-11 7.20379e-10 2 -4.359648406723707e+00 -4.359648406733005e+00 9.29834e-12 2.28811e-10 3 -3.195577975587588e+00 -3.195577975650362e+00 6.27742e-11 1.68321e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.372586394540699e-01 -7.372586394472983e-01 6.77158e-12 1.52472e-10 2 7.424842291777287e-01 7.424842291606673e-01 1.70615e-11 2.18148e-10 3 -7.667761355438227e-01 -7.667761356088724e-01 6.50496e-11 1.44665e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.672556018355777e+00 -1.672556018297731e+00 5.80469e-11 4.16995e-10 2 -3.343375109734131e+00 -3.343375109838826e+00 1.04695e-10 1.42076e-08 * 3 2.412426823140001e+00 2.412426823082055e+00 5.79456e-11 1.18565e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.191585138086167e+00 -2.191585138037262e+00 4.89058e-11 5.19833e-11 2 3.343516087259057e+00 3.343516087256567e+00 2.49001e-12 2.45068e-10 3 8.824065129125600e-01 8.824065128723395e-01 4.02205e-11 1.16433e-08 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.394268618979949e+00 -2.394268618797057e+00 1.82892e-10 6.57839e-10 2 -8.239911912250047e-01 -8.239911912702282e-01 4.52235e-11 9.77172e-10 3 1.140239260614206e+00 1.140239260755889e+00 1.41683e-10 2.20355e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.192792567268820e+00 -1.192792567272730e+00 3.91021e-12 2.53301e-10 2 1.729622837956142e+00 1.729622838188859e+00 2.32717e-10 5.91287e-10 3 1.843622080867606e+00 1.843622080793935e+00 7.36717e-11 1.54124e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.053173719277578e+00 1.053173719282473e+00 4.89542e-12 1.36943e-10 2 -8.914985303045253e-01 -8.914985302922811e-01 1.22442e-11 1.29225e-10 3 -9.299610092090977e-01 -9.299610092086740e-01 4.23772e-13 6.62206e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.561481355422939e+00 -2.561481355507941e+00 8.50022e-11 4.19287e-10 2 3.342464509164284e+00 3.342464509178257e+00 1.39728e-11 1.87056e-09 * 3 -3.766297576297752e+00 -3.766297576337504e+00 3.97522e-11 1.49159e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.731471084708263e-01 2.731471085042732e-01 3.34469e-11 1.16581e-10 2 7.986945196615696e-01 7.986945196534500e-01 8.11962e-12 2.88962e-10 3 -1.794546881935218e+00 -1.794546881943469e+00 8.25051e-12 9.22962e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.058181981731323e+00 1.058181981751467e+00 2.01437e-11 2.60666e-09 * 2 1.864763030864811e+00 1.864763030839511e+00 2.52998e-11 1.06950e-10 3 3.820029608790904e+00 3.820029608766438e+00 2.44658e-11 6.28889e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.489339290846729e-01 -2.489339292330720e-01 1.48399e-10 3.47543e-10 2 -6.683004881306531e-01 -6.683004881081173e-01 2.25359e-11 5.58700e-09 * 3 6.041916196086149e-01 6.041916196772018e-01 6.85869e-11 9.30777e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.10477e-07 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 = Cr Ni | a0 = 3.5766283025750463 | (Configuration in file "config-CrNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 3.003326750119152e-01 3.003326750141176e-01 2.20246e-12 2.89979e-11 2 7.310015072239139e-01 7.310015072344553e-01 1.05415e-11 9.62761e-11 3 -7.473441913329744e-02 -7.473441912262832e-02 1.06691e-11 2.57673e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 4.451655731996034e-01 4.451655732340549e-01 3.44515e-11 6.97439e-09 * 2 -2.235528581952836e+00 -2.235528582001551e+00 4.87153e-11 3.97833e-11 3 -2.638882170439117e+00 -2.638882170444353e+00 5.23670e-12 1.69371e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 2.229173458260610e+00 2.229173458235253e+00 2.53566e-11 9.36122e-11 2 -3.967253551174606e-01 -3.967253551156883e-01 1.77225e-12 1.04573e-10 3 5.004271227084406e-03 5.004271224848309e-03 2.23610e-12 9.59198e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.198798876831271e+00 -1.198798876746281e+00 8.49907e-11 7.09237e-11 2 -5.428485551922683e-01 -5.428485551727371e-01 1.95312e-11 1.07604e-11 3 -1.080957201701517e+00 -1.080957201719200e+00 1.76830e-11 2.02357e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.597726545709389e-01 6.597726545657977e-01 5.14122e-12 4.11302e-09 * 2 6.011541875242479e-01 6.011541875158287e-01 8.41915e-12 2.46081e-11 3 1.036586757867312e+00 1.036586757864064e+00 3.24807e-12 1.30358e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -3.566900483557965e-01 -3.566900483608523e-01 5.05579e-12 4.86538e-10 2 -1.711261080956378e+00 -1.711261080962294e+00 5.91571e-12 9.22009e-11 3 -7.376326839113602e-01 -7.376326839169914e-01 5.63127e-12 2.58713e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.009940460817022e-01 -3.009940460828973e-01 1.19504e-12 2.69698e-11 2 1.084407970722517e+00 1.084407970726797e+00 4.27969e-12 1.15678e-10 3 -7.063077982197027e-01 -7.063077982224267e-01 2.72404e-12 5.20542e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -7.545905094566296e-01 -7.545905094426143e-01 1.40153e-11 1.07676e-10 2 -3.218404656650963e+00 -3.218404656732019e+00 8.10556e-11 1.03636e-09 3 -2.536137315793794e+00 -2.536137315777705e+00 1.60885e-11 1.44015e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -7.307348831131361e-01 -7.307348831186101e-01 5.47407e-12 7.68250e-11 2 5.663142802001007e-01 5.663142801824094e-01 1.76913e-11 1.58696e-10 3 8.243889325494982e-03 8.243889331057540e-03 5.56256e-12 8.85986e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.304906132342707e-01 -5.304906132309912e-01 3.27949e-12 1.06343e-10 2 -1.133657863325410e+00 -1.133657863336688e+00 1.12781e-11 9.75908e-12 3 5.898613484480408e-01 5.898613484475450e-01 4.95826e-13 6.71477e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 2.461471091443312e-01 2.461471091615708e-01 1.72395e-11 2.33341e-10 2 4.042450585861066e+00 4.042450585880291e+00 1.92246e-11 2.01790e-10 3 1.369466714006912e+00 1.369466713894885e+00 1.12027e-10 4.96349e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.222630136626349e+00 1.222630136620597e+00 5.75184e-12 5.59814e-11 2 -9.623001935340482e-01 -9.623001935530139e-01 1.89657e-11 1.09767e-10 3 6.130308709305109e-02 6.130308710677057e-02 1.37195e-11 4.26522e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.313046564274691e+00 -1.313046564310170e+00 3.54792e-11 1.31797e-10 2 -4.289604389387918e-01 -4.289604389940312e-01 5.52394e-11 1.76104e-10 3 -3.937483067037515e-01 -3.937483067028720e-01 8.79574e-13 9.60127e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -4.062966903455019e-01 -4.062966903503589e-01 4.85700e-12 1.22947e-10 2 -5.572448681089031e-01 -5.572448680951717e-01 1.37313e-11 4.67458e-10 3 5.346810686497065e-01 5.346810686466856e-01 3.02092e-12 3.94704e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.504790602503890e+00 1.504790602536710e+00 3.28195e-11 6.65103e-10 2 2.704603023078995e+00 2.704603023097288e+00 1.82929e-11 1.43844e-10 3 1.418048908110199e+00 1.418048908113452e+00 3.25384e-12 2.38306e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 8.074490806990143e-01 8.074490806842907e-01 1.47237e-11 2.74699e-10 2 6.146631274548263e-01 6.146631274343639e-01 2.04624e-11 5.36003e-10 3 7.831096935445439e-01 7.831096935373266e-01 7.21723e-12 5.39560e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.879980406536504e-01 -2.879980406136008e-01 4.00496e-11 1.39244e-10 2 8.006788933191292e-01 8.006788933274291e-01 8.29992e-12 9.55042e-11 3 1.175178568239308e+00 1.175178568244755e+00 5.44742e-12 2.15699e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 3.810480241573085e-01 3.810480241274121e-01 2.98964e-11 4.35350e-10 2 -3.582282033679441e+00 -3.582282033647971e+00 3.14695e-11 1.69471e-10 3 8.584578577886802e-01 8.584578578081528e-01 1.94725e-11 1.02652e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.695685349399110e+00 1.695685349343338e+00 5.57716e-11 1.03086e-10 2 -6.501745051231652e-01 -6.501745051202332e-01 2.93199e-12 3.94204e-11 3 -4.350817068151610e-01 -4.350817067438268e-01 7.13342e-11 3.45413e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.050565438107726e+00 -1.050565438121836e+00 1.41094e-11 1.87379e-10 2 1.552902241604427e+00 1.552902241601915e+00 2.51221e-12 2.32533e-10 3 -7.585437394274183e-01 -7.585437394383394e-01 1.09212e-11 2.08753e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -6.480440667208781e-01 -6.480440666539296e-01 6.69486e-11 5.08176e-10 2 -1.951040841667404e-01 -1.951040841564248e-01 1.03156e-11 1.14027e-09 3 9.904076773417210e-01 9.904076773212791e-01 2.04419e-11 1.25299e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -5.054476706775539e-01 -5.054476706860016e-01 8.44769e-12 4.96412e-11 2 1.248339531229277e+00 1.248339531176280e+00 5.29969e-11 4.50929e-10 3 -4.944056036548494e-01 -4.944056036609852e-01 6.13576e-12 1.31129e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -6.019090801499102e-01 -6.019090801401673e-01 9.74287e-12 1.16758e-10 2 -3.319653277077824e-01 -3.319653276176111e-01 9.01713e-11 1.86720e-10 3 5.070485537673710e-01 5.070485537942054e-01 2.68344e-11 1.31278e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.880592478888079e-01 4.880592478120537e-01 7.67542e-11 6.20453e-10 2 -3.753275227548689e-01 -3.753275227275316e-01 2.73373e-11 1.12210e-10 3 -1.240356939009574e+00 -1.240356939060727e+00 5.11526e-11 1.48567e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.807185080901556e+00 -1.807185080884558e+00 1.69980e-11 2.12832e-10 2 1.374886556565725e+00 1.374886556603043e+00 3.73184e-11 1.20641e-10 3 -2.128035864614161e-01 -2.128035864616439e-01 2.27846e-13 6.87727e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.608615207410536e-01 -2.608615206973606e-01 4.36929e-11 2.29611e-10 2 -8.329760828756071e-01 -8.329760828260688e-01 4.95383e-11 1.42012e-10 3 1.697066872408222e-01 1.697066872414877e-01 6.65579e-13 3.84617e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -1.371115812959249e+00 -1.371115812980580e+00 2.13312e-11 3.60850e-10 2 -2.175857521662577e+00 -2.175857521617651e+00 4.49267e-11 5.07678e-11 3 8.388146530490904e-01 8.388146530340927e-01 1.49977e-11 2.89279e-09 * ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.505006460514102e-01 -1.505006460561696e-01 4.75939e-12 3.95072e-10 2 8.217918698337050e-01 8.217918697801289e-01 5.35761e-11 1.22221e-08 * 3 1.998271192911115e-01 1.998271193360009e-01 4.48894e-11 2.17093e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.986380413498603e+00 1.986380413499364e+00 7.61835e-13 1.35364e-10 2 2.674894624226507e+00 2.674894624241561e+00 1.50546e-11 1.24502e-09 3 2.374523261982894e+00 2.374523262067981e+00 8.50862e-11 4.29871e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.585341549100850e-01 -9.585341549136099e-01 3.52496e-12 2.78672e-10 2 -8.962661648597696e-01 -8.962661649025659e-01 4.27963e-11 3.37496e-10 3 -4.234027276970085e-02 -4.234027279486880e-02 2.51680e-11 2.11470e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.117465393631309e+00 -1.117465393632597e+00 1.28786e-12 6.15324e-10 2 -3.419658709365723e-01 -3.419658708587902e-01 7.77821e-11 3.02779e-10 3 -7.000668597373506e-01 -7.000668597399506e-01 2.60003e-12 2.28486e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.384634812236900e+00 2.384634812202603e+00 3.42970e-11 6.07669e-10 2 1.750762308699148e+00 1.750762308712840e+00 1.36928e-11 4.26240e-10 3 -8.682715131953294e-01 -8.682715132018779e-01 6.54854e-12 4.64464e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 6.74749e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.10477e-07 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 1.10477e-07 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.