!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 5.852458592948978e-01 3.79430e-12 3.07189e-11 2 3.006682232454372e-01 3.006682232451175e-01 3.19633e-13 1.22636e-10 3 3.912772197487104e-01 3.912772197432075e-01 5.50293e-12 9.23378e-12 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -9.070123218293221e-01 -9.070123218370461e-01 7.72393e-12 1.22385e-10 2 2.004732323832187e-01 2.004732324478286e-01 6.46098e-11 7.79816e-11 3 8.719970394836004e-01 8.719970394750546e-01 8.54583e-12 4.27925e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.783668066770822e-01 -1.783668066538356e-01 2.32466e-11 1.00949e-11 2 1.058141005101686e+00 1.058141005116965e+00 1.52789e-11 1.15152e-10 3 3.766181333358196e-01 3.766181333330472e-01 2.77239e-12 2.22532e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.035131982012175e+00 1.035131982012789e+00 6.13953e-13 2.59409e-10 2 -2.815769545961097e-01 -2.815769546135956e-01 1.74860e-11 1.25672e-09 3 -5.397207276083881e-02 -5.397207275898750e-02 1.85131e-12 7.71080e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.203531801411149e-01 5.203531801180858e-01 2.30290e-11 1.22896e-10 2 1.215913472062063e-01 1.215913471999730e-01 6.23339e-12 6.19080e-11 3 -2.294013319655208e-01 -2.294013320133932e-01 4.78724e-11 4.79932e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.207013074497014e-01 -7.207013074624783e-01 1.27769e-11 4.72671e-11 2 6.977718361321102e-01 6.977718361469337e-01 1.48235e-11 8.57078e-11 3 5.569512670099700e-01 5.569512670138441e-01 3.87412e-12 2.07721e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 2.406272666377126e+00 2.406272666352693e+00 2.44333e-11 3.70011e-11 2 -4.023963934137186e+00 -4.023963934081056e+00 5.61293e-11 3.66491e-10 3 -4.675014965452047e+00 -4.675014965479320e+00 2.72724e-11 4.19912e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.112157445160717e+00 -2.112157445230243e+00 6.95257e-11 5.75718e-10 2 -4.211004609549985e-01 -4.211004609428656e-01 1.21330e-11 2.67440e-10 3 -1.476231963281667e+00 -1.476231963428011e+00 1.46344e-10 1.15686e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.294334018515012e+00 -1.294334018508277e+00 6.73572e-12 1.37656e-10 2 -2.213945403369770e+00 -2.213945403347395e+00 2.23750e-11 1.16143e-10 3 -2.064971602679728e-01 -2.064971602953767e-01 2.74040e-11 1.77347e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.919247134383292e-01 2.919247134246845e-01 1.36447e-11 1.15751e-10 2 2.018935530636899e+00 2.018935530601396e+00 3.55032e-11 3.41613e-10 3 -1.171509193158363e+00 -1.171509193159197e+00 8.33777e-13 1.44817e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -1.057728922236052e+00 -1.057728922274501e+00 3.84490e-11 2.06259e-10 2 6.820657611099598e-02 6.820657609695688e-02 1.40391e-11 7.61554e-11 3 8.518812128015200e-01 8.518812127347333e-01 6.67867e-11 7.46565e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.990021347852271e-01 4.990021347824521e-01 2.77506e-12 2.63402e-10 2 3.068524361583050e-01 3.068524361462963e-01 1.20088e-11 1.20968e-10 3 4.962050044005368e-01 4.962050043812015e-01 1.93353e-11 7.87386e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.721433640938163e+00 -1.721433640929274e+00 8.88867e-12 7.11728e-11 2 -2.238938948889847e+00 -2.238938948867391e+00 2.24563e-11 7.20910e-10 3 -3.389649724097594e+00 -3.389649724079018e+00 1.85763e-11 5.06820e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.496855352582828e-01 5.496855352615311e-01 3.24829e-12 6.47019e-11 2 1.038241206686085e+00 1.038241206684254e+00 1.83098e-12 1.41537e-09 3 -4.066077423321771e-01 -4.066077423431841e-01 1.10070e-11 3.00527e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.954090622163590e+00 2.954090622235105e+00 7.15152e-11 8.61936e-10 2 -2.922355828146670e+00 -2.922355827974472e+00 1.72198e-10 1.11019e-09 3 3.902174141885042e-01 3.902174139987638e-01 1.89740e-10 1.27082e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.692479491879181e-01 6.692479491666398e-01 2.12783e-11 2.28143e-10 2 1.757211032689208e+00 1.757211032696812e+00 7.60414e-12 3.45260e-10 3 1.748653218796580e+00 1.748653218799332e+00 2.75246e-12 5.14828e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 4.533003485845600e-01 4.533003485955237e-01 1.09637e-11 1.38514e-10 2 6.729017957017548e-01 6.729017957117290e-01 9.97424e-12 3.26922e-10 3 2.501752235942362e-01 2.501752236080154e-01 1.37793e-11 1.95320e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.984775466880290e-02 2.984775464716385e-02 2.16391e-11 1.85180e-10 2 8.534306912012107e-01 8.534306912148610e-01 1.36503e-11 4.69715e-10 3 -1.232035712191294e+00 -1.232035712176354e+00 1.49398e-11 1.85725e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -5.597238360298639e-01 -5.597238360300719e-01 2.08056e-13 1.09468e-09 2 3.682836299643941e-02 3.682836300448681e-02 8.04740e-12 5.33446e-11 3 7.658083764157833e-02 7.658083762205968e-02 1.95187e-11 1.82552e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.483179902655218e-01 7.483179902342204e-01 3.13014e-11 1.00652e-10 2 -6.145836908018144e-02 -6.145836908057165e-02 3.90209e-13 1.13771e-11 3 -8.101738849991323e-01 -8.101738849810332e-01 1.80992e-11 1.44335e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.091611495143349e+00 -2.091611495142653e+00 6.96776e-13 2.25779e-09 * 2 -1.860115993758225e-02 -1.860115996714253e-02 2.95603e-11 8.94041e-10 3 3.016926263494370e+00 3.016926263485246e+00 9.12337e-12 5.63682e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.133110616782038e+00 1.133110616892586e+00 1.10548e-10 2.10616e-10 2 2.799882278873101e+00 2.799882278882843e+00 9.74154e-12 6.08363e-10 3 3.050255775448589e+00 3.050255775623889e+00 1.75301e-10 1.72283e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -8.116033743887552e-01 -8.116033743877560e-01 9.99201e-13 5.88508e-11 2 6.194654706791686e-01 6.194654706712905e-01 7.87803e-12 3.76660e-10 3 -7.751966636961241e-01 -7.751966637040225e-01 7.89846e-12 1.26258e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.331183855674323e-01 7.331183854949862e-01 7.24460e-11 6.68245e-10 2 -3.287231817636110e-01 -3.287231817856608e-01 2.20498e-11 2.60494e-10 3 -8.094995704339260e-01 -8.094995704167416e-01 1.71844e-11 2.71976e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.037414239980914e+00 -1.037414240003746e+00 2.28317e-11 9.28390e-10 2 -2.482059758813908e+00 -2.482059758850529e+00 3.66209e-11 2.78710e-10 3 -1.007556729841334e+00 -1.007556729825574e+00 1.57601e-11 1.29842e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -4.594578654610901e-01 -4.594578654337694e-01 2.73207e-11 5.32706e-10 2 1.390344260427459e+00 1.390344260356180e+00 7.12792e-11 4.70479e-10 3 -2.165158931429058e+00 -2.165158931414164e+00 1.48934e-11 2.47057e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.478183844306538e+00 2.478183844271417e+00 3.51212e-11 1.07193e-10 2 -3.052020387056907e+00 -3.052020387037698e+00 1.92086e-11 4.25624e-11 3 6.367167080828242e-01 6.367167080983623e-01 1.55381e-11 3.63336e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.600547135611916e+00 -2.600547135623501e+00 1.15845e-11 5.45760e-10 2 2.905925449728578e+00 2.905925449697104e+00 3.14739e-11 4.16109e-10 3 8.848929029152757e-01 8.848929029219552e-01 6.67955e-12 1.58863e-08 * ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.054733304511865e+00 -4.054733304372441e+00 1.39424e-10 5.33478e-10 2 -7.913864958647938e-01 -7.913864959100410e-01 4.52471e-11 7.03395e-10 3 -2.390107660420766e+00 -2.390107660438459e+00 1.76934e-11 1.71601e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -3.324845538350359e-01 -3.324845538148536e-01 2.01822e-11 1.94753e-10 2 1.597045341994979e+00 1.597045342084213e+00 8.92337e-11 1.64136e-10 3 1.777266604613430e+00 1.777266604745993e+00 1.32564e-10 6.19102e-09 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.850581572488514e+00 3.850581572457073e+00 3.14402e-11 4.77852e-09 * 2 -7.256734934620301e-01 -7.256734934054035e-01 5.66266e-11 1.57129e-10 3 3.518504236946685e+00 3.518504237003845e+00 5.71601e-11 1.30153e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.001895112450568e+00 1.001895112444181e+00 6.38734e-12 1.64386e-10 2 1.117888298120749e+00 1.117888298123814e+00 3.06466e-12 6.62908e-11 3 1.903494243825588e+00 1.903494243823837e+00 1.75038e-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 = ----------------------- = 1.58916e-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 5.950381199868123e-01 6.36003e-11 6.76292e-11 2 6.324572605589165e-01 6.324572605613520e-01 2.43550e-12 2.77562e-10 3 7.748368776087425e-01 7.748368776152997e-01 6.55720e-12 7.06233e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.217202093202550e+00 -4.217202093241516e+00 3.89662e-11 5.61085e-10 2 2.644702946619214e+00 2.644702946651877e+00 3.26636e-11 9.56080e-11 3 -4.840208188502635e-02 -4.840208189909840e-02 1.40720e-11 4.94678e-09 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.344306034898671e+00 -1.344306034843881e+00 5.47900e-11 4.41415e-10 2 3.143078032121272e-01 3.143078032262124e-01 1.40852e-11 1.67683e-10 3 -6.662262115498201e-01 -6.662262114630308e-01 8.67892e-11 7.50059e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.142635600297359e-01 -5.142635600664678e-01 3.67318e-11 1.38478e-10 2 3.781842358785324e+00 3.781842358755381e+00 2.99432e-11 3.13043e-10 3 -6.102800799743745e+00 -6.102800799733126e+00 1.06191e-11 2.23606e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.886056369714690e+00 3.886056369755665e+00 4.09748e-11 2.63814e-10 2 -2.786333657639224e+00 -2.786333657596862e+00 4.23626e-11 3.57271e-10 3 3.492778714384638e-01 3.492778714429693e-01 4.50556e-12 1.59427e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.192184194132197e-01 2.192184194323528e-01 1.91331e-11 6.22864e-11 2 -2.925257820952196e-02 -2.925257821060931e-02 1.08735e-12 8.00956e-11 3 4.041961624752801e-01 4.041961624492340e-01 2.60462e-11 1.49072e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.070467111356601e-02 -3.070467107448191e-02 3.90841e-11 1.55494e-10 2 9.225519149499279e-01 9.225519149261859e-01 2.37420e-11 1.11242e-10 3 -6.688735767164086e-01 -6.688735767300014e-01 1.35928e-11 8.49109e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 6.015748339094787e-01 6.015748339038777e-01 5.60108e-12 2.22093e-10 2 -4.450148524529729e+00 -4.450148524473821e+00 5.59073e-11 3.67335e-10 3 4.466287623958534e+00 4.466287623958796e+00 2.62013e-13 5.67404e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.519184500583361e-01 -8.519184500490091e-01 9.32698e-12 2.03724e-10 2 5.433952134402623e-02 5.433952131279852e-02 3.12277e-11 4.00007e-10 3 -1.245183177073934e+00 -1.245183177083010e+00 9.07585e-12 1.52785e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.725325565764968e-01 1.725325566183670e-01 4.18702e-11 1.30448e-10 2 -7.995174862493997e-01 -7.995174862311214e-01 1.82783e-11 2.70761e-11 3 3.286662562600360e-01 3.286662562515368e-01 8.49920e-12 1.65838e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.343641884667469e+00 1.343641884676097e+00 8.62754e-12 4.98808e-11 2 1.220047749144992e+00 1.220047749198405e+00 5.34133e-11 2.49903e-10 3 2.023715162778892e+00 2.023715162846929e+00 6.80376e-11 9.77511e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -9.043676588911370e-02 -9.043676588679907e-02 2.31463e-12 6.87009e-11 2 -5.321146811434905e-01 -5.321146811504822e-01 6.99174e-12 1.13819e-10 3 5.868505129578638e-01 5.868505129426110e-01 1.52528e-11 1.14328e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.406994203384333e+00 1.406994203372474e+00 1.18587e-11 6.86920e-10 2 4.616904071750410e+00 4.616904071651836e+00 9.85736e-11 5.50094e-10 3 -3.726761834054406e+00 -3.726761834015284e+00 3.91220e-11 1.32360e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.234065244973761e-01 -8.234065244905180e-01 6.85807e-12 1.45699e-10 2 -9.774927176215776e-01 -9.774927176436031e-01 2.20255e-11 7.14491e-10 3 8.780282031697226e-01 8.780282032049789e-01 3.52562e-11 1.19967e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -3.520231912325035e-02 -3.520231912454275e-02 1.29240e-12 4.65280e-10 2 7.664057271628938e-01 7.664057271654711e-01 2.57727e-12 1.17530e-10 3 -1.294731295641846e+00 -1.294731295624749e+00 1.70968e-11 1.84086e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.867970316377271e+00 1.867970316414112e+00 3.68405e-11 3.31369e-10 2 -9.683924708856715e-01 -9.683924709848291e-01 9.91576e-11 1.57831e-10 3 -1.714961821002848e+00 -1.714961820992073e+00 1.07754e-11 3.00661e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.350731448367394e-01 -1.350731448142444e-01 2.24950e-11 2.52825e-10 2 -6.104932284707307e+00 -6.104932284705971e+00 1.33671e-12 4.70157e-11 3 3.715035982704210e+00 3.715035982713451e+00 9.24150e-12 1.89317e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.323858246815785e+00 4.323858246774916e+00 4.08686e-11 3.20131e-10 2 -2.448672898152007e+00 -2.448672898089436e+00 6.25713e-11 2.44042e-09 * 3 -1.641632324268280e+00 -1.641632324179826e+00 8.84541e-11 6.68049e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.325156641792291e-04 8.325155722051288e-04 9.19741e-11 1.05622e-10 2 8.754704270238288e-01 8.754704270119996e-01 1.18292e-11 6.27293e-11 3 -1.062537986504363e+00 -1.062537986456539e+00 4.78237e-11 4.84994e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.301914949695028e-01 -8.301914949453520e-01 2.41508e-11 1.87072e-10 2 9.127417776689044e-01 9.127417775539173e-01 1.14987e-10 3.78731e-10 3 2.333725687313294e+00 2.333725687289191e+00 2.41029e-11 7.61369e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.103783231861725e+00 1.103783231893162e+00 3.14371e-11 1.46921e-09 2 6.203542529517937e-01 6.203542528979735e-01 5.38202e-11 2.61892e-10 3 2.061734440415226e+00 2.061734440468221e+00 5.29958e-11 5.31056e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.965577817356447e+00 1.965577817387662e+00 3.12150e-11 7.20377e-10 2 -4.359648406723707e+00 -4.359648406733003e+00 9.29568e-12 2.28813e-10 3 -3.195577975587588e+00 -3.195577975650359e+00 6.27711e-11 1.68320e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.372586394540699e-01 -7.372586394472976e-01 6.77225e-12 1.52472e-10 2 7.424842291777287e-01 7.424842291606666e-01 1.70621e-11 2.18147e-10 3 -7.667761355438227e-01 -7.667761356088718e-01 6.50491e-11 1.44665e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.672556018355778e+00 -1.672556018297729e+00 5.80491e-11 4.16995e-10 2 -3.343375109734131e+00 -3.343375109838828e+00 1.04697e-10 1.42076e-08 * 3 2.412426823140001e+00 2.412426823082053e+00 5.79474e-11 1.18564e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.191585138086167e+00 -2.191585138037261e+00 4.89067e-11 5.19820e-11 2 3.343516087259057e+00 3.343516087256564e+00 2.49312e-12 2.45068e-10 3 8.824065129125600e-01 8.824065128723400e-01 4.02200e-11 1.16433e-08 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.394268618979949e+00 -2.394268618797056e+00 1.82893e-10 6.57840e-10 2 -8.239911912250047e-01 -8.239911912702275e-01 4.52227e-11 9.77172e-10 3 1.140239260614206e+00 1.140239260755888e+00 1.41682e-10 2.20356e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.192792567268820e+00 -1.192792567272729e+00 3.90932e-12 2.53300e-10 2 1.729622837956142e+00 1.729622838188858e+00 2.32716e-10 5.91287e-10 3 1.843622080867606e+00 1.843622080793933e+00 7.36733e-11 1.54122e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.053173719277578e+00 1.053173719282472e+00 4.89431e-12 1.36945e-10 2 -8.914985303045253e-01 -8.914985302922803e-01 1.22450e-11 1.29225e-10 3 -9.299610092090977e-01 -9.299610092086731e-01 4.24660e-13 6.62206e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.561481355422939e+00 -2.561481355507940e+00 8.50005e-11 4.19285e-10 2 3.342464509164284e+00 3.342464509178259e+00 1.39746e-11 1.87056e-09 * 3 -3.766297576297752e+00 -3.766297576337500e+00 3.97486e-11 1.49159e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.731471084708263e-01 2.731471085042732e-01 3.34469e-11 1.16582e-10 2 7.986945196615696e-01 7.986945196534493e-01 8.12028e-12 2.88962e-10 3 -1.794546881935218e+00 -1.794546881943467e+00 8.24896e-12 9.22966e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.058181981731324e+00 1.058181981751467e+00 2.01439e-11 2.60666e-09 * 2 1.864763030864811e+00 1.864763030839509e+00 2.53018e-11 1.06950e-10 3 3.820029608790904e+00 3.820029608766440e+00 2.44640e-11 6.28889e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.489339290846729e-01 -2.489339292330718e-01 1.48399e-10 3.47543e-10 2 -6.683004881306531e-01 -6.683004881081176e-01 2.25355e-11 5.58700e-09 * 3 6.041916196086149e-01 6.041916196772013e-01 6.85864e-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 3.003326750141173e-01 2.20213e-12 2.89985e-11 2 7.310015072239139e-01 7.310015072344552e-01 1.05413e-11 9.62768e-11 3 -7.473441913329744e-02 -7.473441912262827e-02 1.06692e-11 2.57673e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 4.451655731996034e-01 4.451655732340551e-01 3.44517e-11 6.97439e-09 * 2 -2.235528581952836e+00 -2.235528582001549e+00 4.87130e-11 3.97824e-11 3 -2.638882170439117e+00 -2.638882170444351e+00 5.23448e-12 1.69367e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 2.229173458260610e+00 2.229173458235251e+00 2.53584e-11 9.36109e-11 2 -3.967253551174606e-01 -3.967253551099059e-01 7.55468e-12 7.70837e-11 3 5.004271227084406e-03 5.004271224848305e-03 2.23610e-12 9.59198e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.198798876831271e+00 -1.198798876746280e+00 8.49911e-11 7.09228e-11 2 -5.428485551922683e-01 -5.428485551727348e-01 1.95335e-11 1.07625e-11 3 -1.080957201701517e+00 -1.080957201719199e+00 1.76821e-11 2.02357e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.597726545709389e-01 6.597726545657980e-01 5.14089e-12 4.11302e-09 * 2 6.011541875242479e-01 6.011541875158283e-01 8.41960e-12 2.46082e-11 3 1.036586757867312e+00 1.036586757864065e+00 3.24740e-12 1.30358e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -3.566900483557965e-01 -3.566900483608518e-01 5.05535e-12 4.86538e-10 2 -1.711261080956378e+00 -1.711261080962292e+00 5.91416e-12 9.22009e-11 3 -7.376326839113602e-01 -7.376326839169910e-01 5.63083e-12 2.58702e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.009940460817022e-01 -3.009940460828970e-01 1.19482e-12 2.69698e-11 2 1.084407970722517e+00 1.084407970726796e+00 4.27858e-12 1.15678e-10 3 -7.063077982197027e-01 -7.063077982224263e-01 2.72360e-12 5.20544e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -7.545905094566296e-01 -7.545905094426136e-01 1.40160e-11 1.07676e-10 2 -3.218404656650963e+00 -3.218404656732015e+00 8.10525e-11 1.03636e-09 3 -2.536137315793794e+00 -2.536137315777703e+00 1.60907e-11 1.44015e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -7.307348831131361e-01 -7.307348831186093e-01 5.47329e-12 7.68243e-11 2 5.663142802001007e-01 5.663142801824087e-01 1.76920e-11 1.58696e-10 3 8.243889325494982e-03 8.243889331057535e-03 5.56255e-12 8.85986e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.304906132342707e-01 -5.304906132309909e-01 3.27982e-12 1.06343e-10 2 -1.133657863325410e+00 -1.133657863336687e+00 1.12770e-11 9.75864e-12 3 5.898613484480408e-01 5.898613484475447e-01 4.96159e-13 6.71482e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 2.461471091443312e-01 2.461471091615706e-01 1.72393e-11 2.33341e-10 2 4.042450585861066e+00 4.042450585880286e+00 1.92202e-11 2.01786e-10 3 1.369466714006912e+00 1.369466713935323e+00 7.15892e-11 7.39347e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.222630136626349e+00 1.222630136620596e+00 5.75273e-12 5.59812e-11 2 -9.623001935340482e-01 -9.623001935530131e-01 1.89649e-11 1.09768e-10 3 6.130308709305109e-02 6.130308710677050e-02 1.37194e-11 4.26523e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.313046564274691e+00 -1.313046564310169e+00 3.54778e-11 1.31796e-10 2 -4.289604389387918e-01 -4.289604389940307e-01 5.52390e-11 1.76104e-10 3 -3.937483067037515e-01 -3.937483067028716e-01 8.79963e-13 9.60126e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -4.062966903455019e-01 -4.062966903503585e-01 4.85662e-12 1.22947e-10 2 -5.572448681089031e-01 -5.572448680951713e-01 1.37318e-11 4.67458e-10 3 5.346810686497065e-01 5.346810686466852e-01 3.02136e-12 3.94705e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.504790602503890e+00 1.504790602536709e+00 3.28184e-11 6.65101e-10 2 2.704603023078995e+00 2.704603023097286e+00 1.82907e-11 1.43843e-10 3 1.418048908110199e+00 1.418048908113452e+00 3.25295e-12 2.38306e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 8.074490806990143e-01 8.074490806842900e-01 1.47243e-11 2.74698e-10 2 6.146631274548263e-01 6.146631274343635e-01 2.04629e-11 5.36004e-10 3 7.831096935445439e-01 7.831096935373261e-01 7.21778e-12 5.39560e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.879980406536504e-01 -2.879980406136005e-01 4.00499e-11 1.39244e-10 2 8.006788933191292e-01 8.006788933274286e-01 8.29936e-12 9.55046e-11 3 1.175178568239308e+00 1.175178568244754e+00 5.44653e-12 2.15699e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 3.810480241573085e-01 3.810480241274118e-01 2.98968e-11 4.35351e-10 2 -3.582282033679441e+00 -3.582282033647969e+00 3.14722e-11 1.69473e-10 3 8.584578577886802e-01 8.584578578081518e-01 1.94715e-11 1.02651e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.695685349399110e+00 1.695685349343337e+00 5.57729e-11 1.03085e-10 2 -6.501745051231652e-01 -6.501745051202328e-01 2.93243e-12 3.94204e-11 3 -4.350817068151610e-01 -4.350817067438264e-01 7.13346e-11 3.45413e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.050565438107726e+00 -1.050565438121835e+00 1.41087e-11 1.87380e-10 2 1.552902241604427e+00 1.552902241601913e+00 2.51377e-12 2.32533e-10 3 -7.585437394274183e-01 -7.585437394383387e-01 1.09205e-11 2.08753e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -6.480440667208781e-01 -6.480440666539289e-01 6.69492e-11 5.08175e-10 2 -1.951040841667404e-01 -1.951040841564249e-01 1.03154e-11 1.14027e-09 3 9.904076773417210e-01 9.904076773212798e-01 2.04412e-11 1.25299e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -5.054476706775539e-01 -5.054476706860013e-01 8.44735e-12 4.96414e-11 2 1.248339531229277e+00 1.248339531176279e+00 5.29978e-11 4.50930e-10 3 -4.944056036548494e-01 -4.944056036609848e-01 6.13543e-12 1.31129e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -6.019090801499102e-01 -6.019090801401669e-01 9.74332e-12 1.16758e-10 2 -3.319653277077824e-01 -3.319653276176108e-01 9.01716e-11 1.86720e-10 3 5.070485537673710e-01 5.070485537942050e-01 2.68340e-11 1.31279e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.880592478888079e-01 4.880592478120532e-01 7.67547e-11 6.20453e-10 2 -3.753275227548689e-01 -3.753275227275314e-01 2.73375e-11 1.12210e-10 3 -1.240356939009574e+00 -1.240356939060725e+00 5.11511e-11 1.48566e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.807185080901556e+00 -1.807185080884557e+00 1.69995e-11 2.12832e-10 2 1.374886556565725e+00 1.374886556603042e+00 3.73170e-11 1.20641e-10 3 -2.128035864614161e-01 -2.128035864616438e-01 2.27679e-13 6.87728e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.608615207410536e-01 -2.608615206973604e-01 4.36932e-11 2.29611e-10 2 -8.329760828756071e-01 -8.329760828260677e-01 4.95394e-11 1.42012e-10 3 1.697066872408222e-01 1.697066872414876e-01 6.65440e-13 3.84617e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -1.371115812959249e+00 -1.371115812980579e+00 2.13303e-11 3.60850e-10 2 -2.175857521662577e+00 -2.175857521617648e+00 4.49289e-11 5.07678e-11 3 8.388146530490904e-01 8.388146530340932e-01 1.49972e-11 2.89279e-09 * ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.505006460514102e-01 -1.505006460561695e-01 4.75928e-12 3.95072e-10 2 8.217918698337050e-01 8.217918697801293e-01 5.35757e-11 1.22221e-08 * 3 1.998271192911115e-01 1.998271193360010e-01 4.48895e-11 2.17094e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.986380413498603e+00 1.986380413499363e+00 7.60281e-13 1.35363e-10 2 2.674894624226507e+00 2.674894624241559e+00 1.50520e-11 1.24502e-09 3 2.374523261982894e+00 2.374523262067980e+00 8.50853e-11 4.29870e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.585341549100850e-01 -9.585341549136090e-01 3.52407e-12 2.78672e-10 2 -8.962661648597696e-01 -8.962661649025653e-01 4.27957e-11 3.37496e-10 3 -4.234027276970085e-02 -4.234027279486876e-02 2.51679e-11 2.11470e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.117465393631309e+00 -1.117465393632596e+00 1.28719e-12 6.15324e-10 2 -3.419658709365723e-01 -3.419658708587899e-01 7.77824e-11 3.02779e-10 3 -7.000668597373506e-01 -7.000668597399500e-01 2.59937e-12 2.28486e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.384634812236900e+00 2.384634812202601e+00 3.42988e-11 6.07669e-10 2 1.750762308699148e+00 1.750762308712839e+00 1.36915e-11 4.26239e-10 3 -8.682715131953294e-01 -8.682715132018770e-01 6.54765e-12 4.64465e-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.