!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 Supported species : Mo U 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 = Mo | a0 = 3.98208522797 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.716687296419442e+00 1.716687296488207e+00 6.87652e-11 6.42223e-10 2 2.970219706413292e+00 2.970219706418102e+00 4.80993e-12 2.54139e-09 3 3.079842194854979e+00 3.079842195030847e+00 1.75869e-10 3.00340e-09 ----------------------------------------------------------------------------------------------------- 2 Mo 1 8.510108211171186e-01 8.510108203897594e-01 7.27359e-10 1.43003e-09 2 -1.848722148990278e+00 -1.848722149193811e+00 2.03534e-10 3.37864e-09 3 2.090276888788637e+00 2.090276888602136e+00 1.86501e-10 1.73581e-09 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -1.089106071484102e+00 -1.089106071836119e+00 3.52017e-10 2.00883e-09 2 2.187298837012542e+00 2.187298836681985e+00 3.30557e-10 3.17839e-09 3 4.766830890071211e-01 4.766830884822574e-01 5.24864e-10 3.29358e-09 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.856901652703804e+00 1.856901653490119e+00 7.86315e-10 1.49304e-08 * 2 -2.136662809635040e+00 -2.136662809689184e+00 5.41447e-11 1.16746e-09 3 -2.277564852333949e+00 -2.277564852661158e+00 3.27209e-10 1.91203e-09 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.016521940786933e+00 -1.016521940810915e+00 2.39821e-11 6.20181e-10 2 3.340181235565015e+00 3.340181235957955e+00 3.92940e-10 3.10584e-10 3 1.000055584649164e+00 1.000055584450696e+00 1.98468e-10 2.78171e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -2.179644170116130e+00 -2.179644170071298e+00 4.48317e-11 2.29957e-09 2 -5.118236405720403e-01 -5.118236408820043e-01 3.09964e-10 1.56401e-09 3 2.102095567251583e+00 2.102095567445607e+00 1.94024e-10 1.27084e-09 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -8.545789879845860e-01 -8.545789881824383e-01 1.97852e-10 5.66947e-09 2 7.330013165850963e-02 7.330013170469678e-02 4.61872e-11 3.93478e-09 3 -3.690236396410602e-01 -3.690236398678030e-01 2.26743e-10 4.40692e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -8.289257971016258e-01 -8.289257971718187e-01 7.01929e-11 7.65348e-09 2 -1.930405054756719e+00 -1.930405054639394e+00 1.17325e-10 4.74519e-09 3 -7.687335208772033e-01 -7.687335208772149e-01 1.16573e-14 4.11875e-09 ----------------------------------------------------------------------------------------------------- 9 Mo 1 1.024508113739433e+00 1.024508113877914e+00 1.38482e-10 6.77602e-10 2 1.378887816212591e+00 1.378887816051060e+00 1.61531e-10 2.16846e-09 3 2.941720452949387e+00 2.941720452936452e+00 1.29345e-11 2.30269e-09 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -2.826206140476839e+00 -2.826206140524827e+00 4.79878e-11 7.23275e-10 2 -3.206711444278192e-02 -3.206711447155922e-02 2.87773e-11 1.55986e-09 3 -1.723964220839205e+00 -1.723964221120182e+00 2.80977e-10 1.60319e-09 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -3.075694796881325e+00 -3.075694796812683e+00 6.86420e-11 2.06022e-09 2 -1.956796606443180e+00 -1.956796605847106e+00 5.96074e-10 1.36878e-08 * 3 4.708344197474253e-01 4.708344198555914e-01 1.08166e-10 4.66313e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.765943409028618e+00 1.765943409096956e+00 6.83380e-11 2.79425e-09 2 -3.092849716056583e+00 -3.092849716224841e+00 1.68258e-10 1.36791e-09 3 -3.954571807880045e-01 -3.954571805154980e-01 2.72507e-10 5.52719e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.708146318188374e+00 1.708146318454741e+00 2.66368e-10 1.79549e-09 2 -2.474997937827744e+00 -2.474997937966327e+00 1.38583e-10 2.83783e-09 3 -3.587262976363313e+00 -3.587262976396182e+00 3.28693e-11 5.37683e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.157469081528600e+00 -1.157469081327121e+00 2.01479e-10 2.69693e-09 2 -2.074138646745077e+00 -2.074138646750105e+00 5.02798e-12 1.81163e-09 3 2.213827698198508e+00 2.213827698173702e+00 2.48064e-11 1.12945e-08 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.663935299373273e+00 1.663935299358597e+00 1.46760e-11 3.86845e-10 2 1.931791968562482e+00 1.931791968609736e+00 4.72540e-11 8.19769e-10 3 -5.171307462363197e-01 -5.171307461944253e-01 4.18944e-11 1.18761e-09 ----------------------------------------------------------------------------------------------------- 16 Mo 1 2.767782827914930e+00 2.767782827867708e+00 4.72222e-11 6.85614e-10 2 3.922618825111889e+00 3.922618825282852e+00 1.70963e-10 6.02380e-10 3 2.965415706321593e+00 2.965415706369044e+00 4.74509e-11 6.45745e-09 ----------------------------------------------------------------------------------------------------- 17 Mo 1 3.499919661537425e+00 3.499919661473274e+00 6.41505e-11 4.74539e-09 2 2.182325848281432e+00 2.182325848982693e+00 7.01261e-10 5.09643e-09 3 1.765331479934872e+00 1.765331479653504e+00 2.81368e-10 1.46463e-09 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -6.194030821621440e-01 -6.194030822673215e-01 1.05178e-10 1.98994e-09 2 -1.351536301246662e+00 -1.351536300749024e+00 4.97638e-10 2.77943e-09 3 6.723198003392815e-01 6.723198005527065e-01 2.13425e-10 1.19035e-09 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -2.570592755096922e+00 -2.570592755879719e+00 7.82796e-10 4.93116e-09 2 3.008938017590597e+00 3.008938017765104e+00 1.74507e-10 7.76314e-09 3 -2.761557152044806e+00 -2.761557152097617e+00 5.28106e-11 1.61413e-09 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.365534850155049e+00 2.365534850232355e+00 7.73066e-11 8.15308e-11 2 -2.369674009724181e+00 -2.369674009563400e+00 1.60782e-10 6.36725e-08 * 3 -2.741558080419580e+00 -2.741558080396721e+00 2.28595e-11 1.05907e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.559510241581401e+00 1.559510241388611e+00 1.92790e-10 3.85600e-09 2 1.321335748469239e+00 1.321335747296957e+00 1.17228e-09 2.93418e-09 3 6.463057753036878e-01 6.463057756820817e-01 3.78394e-10 3.56182e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.396862212274159e+00 -1.396862212341262e+00 6.71034e-11 3.66183e-09 2 -6.755233594867963e-01 -6.755233592216524e-01 2.65144e-10 2.06028e-09 3 1.512096882846152e+00 1.512096883068854e+00 2.22702e-10 1.16125e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -2.950752594591672e+00 -2.950752594559737e+00 3.19353e-11 2.51213e-09 2 2.201465316237254e+00 2.201465316566803e+00 3.29549e-10 2.28196e-09 3 -2.602598982648548e+00 -2.602598983811702e+00 1.16315e-09 2.28236e-09 ----------------------------------------------------------------------------------------------------- 24 Mo 1 2.082437049280633e+00 2.082437048821200e+00 4.59434e-10 2.47953e-09 2 -8.165550198464416e-01 -8.165550208419046e-01 9.95463e-10 7.41062e-10 3 -1.875896629067915e+00 -1.875896629047994e+00 1.99210e-11 1.96446e-09 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.991629305177381e-02 -1.991629305044930e-02 1.32451e-12 4.76796e-08 * 2 6.898734204541030e-01 6.898734166659359e-01 3.78817e-09 6.72417e-09 3 -8.209934741780064e-01 -8.209934734812535e-01 6.96753e-10 1.66545e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -5.679984619332881e-01 -5.679984627167782e-01 7.83490e-10 1.88986e-09 2 -1.123328655567426e+00 -1.123328656013569e+00 4.46142e-10 3.39753e-09 3 1.175157857176665e+00 1.175157857566585e+00 3.89920e-10 3.05503e-09 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -1.104985917854640e+00 -1.104985917903304e+00 4.86637e-11 1.05451e-08 2 1.337915081247072e+00 1.337915081266178e+00 1.91061e-11 5.89945e-09 3 -3.235395950288046e-01 -3.235395948977541e-01 1.31051e-10 4.78348e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 2.576931634915550e+00 2.576931634787413e+00 1.28137e-10 9.57368e-10 2 -1.856215061607541e+00 -1.856215061572742e+00 3.47988e-11 5.17888e-10 3 -9.092649564210392e-01 -9.092649564252073e-01 4.16811e-12 5.71591e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 7.761043561071297e-01 7.761043570476857e-01 9.40556e-10 5.23522e-09 2 5.682174698808808e-01 5.682174688766243e-01 1.00426e-09 4.79953e-09 3 1.901231746674861e+00 1.901231746407744e+00 2.67116e-10 6.96453e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.755467886947564e+00 -1.755467886863017e+00 8.45470e-11 1.19450e-09 2 -2.749213264616551e+00 -2.749213264428885e+00 1.87665e-10 7.28290e-10 3 6.913157414240620e-01 6.913157413525521e-01 7.15099e-11 2.86470e-09 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.141412408588173e+00 -2.141412408561922e+00 2.62501e-11 4.63312e-10 2 9.771725546797608e-01 9.771725550522494e-01 3.72489e-10 2.06950e-09 3 -2.485635734336670e+00 -2.485635734304557e+00 3.21130e-11 2.86124e-09 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -5.981493320170164e-02 -5.981493192059702e-02 1.28110e-09 1.05586e-07 * 2 -1.091032629811617e+00 -1.091032629185397e+00 6.26220e-10 1.38422e-08 * 3 -1.544329144243553e+00 -1.544329143955528e+00 2.88026e-10 3.16599e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 5.49110e-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 = U | a0 = 4.2475271225 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 2.274722309488430e+00 2.274722309460368e+00 2.80624e-11 1.22947e-09 2 1.956896360104538e+00 1.956896354445348e+00 5.65919e-09 2.17935e-07 * 3 2.483082304013060e+00 2.483082304195924e+00 1.82864e-10 6.77188e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 -8.832157343162685e-01 -8.832157344604350e-01 1.44166e-10 4.87022e-10 2 -6.066344013162071e-01 -6.066343972877248e-01 4.02848e-09 3.37167e-08 * 3 2.171380451849256e-01 2.171380461857572e-01 1.00083e-09 4.04147e-09 ----------------------------------------------------------------------------------------------------- 3 U 1 -6.492329071777542e-01 -6.492329078063582e-01 6.28604e-10 4.89669e-09 2 1.471559026249256e-01 1.471559023234070e-01 3.01519e-10 7.00102e-10 3 5.927847172531767e-01 5.927847174732785e-01 2.20102e-10 1.08642e-09 ----------------------------------------------------------------------------------------------------- 4 U 1 1.085102450476227e-01 1.085102465990947e-01 1.55147e-09 7.22616e-09 2 -5.720678661729756e-01 -5.720678657357153e-01 4.37260e-10 2.48427e-09 3 1.473937042560604e-01 1.473937045667662e-01 3.10706e-10 2.34778e-09 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.074625636471576e+00 -1.074625636059173e+00 4.12403e-10 2.23903e-09 2 1.101457399355906e+00 1.101457399419977e+00 6.40710e-11 1.38071e-10 3 1.044522685325660e+00 1.044522685365747e+00 4.00868e-11 4.19285e-09 ----------------------------------------------------------------------------------------------------- 6 U 1 -3.013948012245276e-01 -3.013948011501001e-01 7.44275e-11 3.61509e-09 2 -3.390788160004503e-01 -3.390788156199715e-01 3.80479e-10 4.25802e-10 3 6.816104678318262e-02 6.816104640098941e-02 3.82193e-10 6.72656e-09 ----------------------------------------------------------------------------------------------------- 7 U 1 -7.711855365429281e-01 -7.711855366721064e-01 1.29178e-10 2.47712e-10 2 8.952400623376643e-01 8.952400622020441e-01 1.35620e-10 4.92783e-08 * 3 -4.838181353839382e-01 -4.838181337781146e-01 1.60582e-09 3.55116e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 3.100762730646573e-01 3.100762733746077e-01 3.09950e-10 3.13220e-09 2 -9.715318688231309e-01 -9.715318689640065e-01 1.40876e-10 9.70520e-10 3 -7.934705496041149e-02 -7.934705481203842e-02 1.48373e-10 7.27720e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 7.721150998104799e-01 7.721151018814159e-01 2.07094e-09 2.04447e-09 2 -1.166913339977833e+00 -1.166913340878810e+00 9.00977e-10 3.74219e-07 * 3 -1.050702129539572e-01 -1.050702131546227e-01 2.00666e-10 1.98337e-09 ----------------------------------------------------------------------------------------------------- 10 U 1 -2.315690688602774e-01 -2.315690687771255e-01 8.31520e-11 6.24868e-10 2 -8.818482925012908e-02 -8.818482924350840e-02 6.62068e-12 8.87109e-10 3 7.478446931225631e-01 7.478446932102761e-01 8.77131e-11 7.76993e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 -7.473943529374409e-01 -7.473943535260316e-01 5.88591e-10 6.00206e-09 2 -1.755565887421634e-01 -1.755565885048073e-01 2.37356e-10 4.20100e-09 3 7.074010867430830e-01 7.074010872022737e-01 4.59191e-10 1.33274e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 7.340568199448633e-01 7.340568199075819e-01 3.72814e-11 3.84470e-10 2 -4.523913546872540e-01 -4.523913546986890e-01 1.14350e-11 5.80513e-10 3 6.707953276706557e-01 6.707953276335717e-01 3.70840e-11 4.22108e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 -7.455216883351293e-01 -7.455216895814162e-01 1.24629e-09 1.83830e-09 2 -1.463056914599317e+00 -1.463056916606334e+00 2.00702e-09 7.98971e-09 3 -2.290227657750764e+00 -2.290227657082632e+00 6.68132e-10 5.37885e-09 ----------------------------------------------------------------------------------------------------- 14 U 1 7.056883238158861e-01 7.056883237545367e-01 6.13494e-11 1.85439e-10 2 1.591074651446907e+00 1.591074651459436e+00 1.25289e-11 1.00895e-09 3 -1.650893658004980e+00 -1.650893658053776e+00 4.87963e-11 3.45970e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 1.716475244094888e+00 1.716475244446524e+00 3.51636e-10 3.94980e-10 2 -1.718131553289406e+00 -1.718131553179761e+00 1.09645e-10 1.38120e-09 3 2.729271435215739e+00 2.729271435145058e+00 7.06812e-11 1.21839e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 -1.191213801287472e+00 -1.191213801345381e+00 5.79083e-11 1.23861e-09 2 1.604812709571105e+00 1.604812709623980e+00 5.28750e-11 1.73902e-10 3 1.007248096744077e+00 1.007248096863737e+00 1.19660e-10 4.25775e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 1.661071820471021e+00 1.661071820558912e+00 8.78908e-11 3.28262e-08 * 2 9.618612563880711e-01 9.618612565456831e-01 1.57612e-10 2.38170e-09 3 -1.652724292478404e+00 -1.652724292554878e+00 7.64739e-11 8.52280e-10 ----------------------------------------------------------------------------------------------------- 18 U 1 -1.057869831744848e+00 -1.057869831720918e+00 2.39302e-11 2.74450e-10 2 -2.179543360125905e+00 -2.179543360094666e+00 3.12390e-11 2.52987e-09 3 -2.927183332691373e-01 -2.927183334649405e-01 1.95803e-10 2.18414e-09 ----------------------------------------------------------------------------------------------------- 19 U 1 1.432525593822319e+00 1.432525594234257e+00 4.11938e-10 1.27703e-09 2 9.819544325846941e-01 9.819544326854048e-01 1.00711e-10 2.04272e-09 3 -2.091059794177408e+00 -2.091059794238230e+00 6.08220e-11 3.82292e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 4.689813414388817e-01 4.689813413811698e-01 5.77119e-11 5.96167e-09 2 6.959771097046568e-01 6.959771094714196e-01 2.33237e-10 2.97400e-09 3 -7.692859118363440e-01 -7.692859114819210e-01 3.54423e-10 6.37662e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 -6.756160585867940e-01 -6.756160586185564e-01 3.17625e-11 2.82178e-09 2 4.747721984797173e-01 4.747721983755088e-01 1.04209e-10 5.99044e-09 3 2.686867303018362e-01 2.686867304768275e-01 1.74991e-10 1.18518e-08 ----------------------------------------------------------------------------------------------------- 22 U 1 -5.778600044175188e-01 -5.778600042861599e-01 1.31359e-10 1.00016e-09 2 -9.328950671707101e-01 -9.328950672079344e-01 3.72242e-11 2.74534e-10 3 9.646381978078795e-01 9.646381972653402e-01 5.42539e-10 3.60514e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -2.380920473838432e+00 -2.380920473808823e+00 2.96088e-11 1.21346e-09 2 1.960964321291397e+00 1.960964321322083e+00 3.06859e-11 8.99539e-10 3 -1.544739404707519e+00 -1.544739405465405e+00 7.57885e-10 2.75944e-09 ----------------------------------------------------------------------------------------------------- 24 U 1 7.195576920182691e-01 7.195576922047467e-01 1.86478e-10 5.50410e-10 2 -1.856259335686145e+00 -1.856259335727512e+00 4.13676e-11 3.31598e-09 3 8.645238223213314e-01 8.645238226584491e-01 3.37118e-10 3.07180e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -6.557177048630454e-01 -6.557177049026460e-01 3.96007e-11 4.50040e-10 2 5.850713060071422e-01 5.850713060451669e-01 3.80247e-11 3.42118e-10 3 7.950766528376839e-01 7.950766529535384e-01 1.15854e-10 2.70811e-09 ----------------------------------------------------------------------------------------------------- 26 U 1 -2.391204029770462e-01 -2.391204028921812e-01 8.48649e-11 2.37840e-09 2 -3.838339331466333e-01 -3.838339334598717e-01 3.13238e-10 7.74344e-09 3 -1.184356579985898e-01 -1.184356577239678e-01 2.74622e-10 1.56512e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 -1.094836448427657e+00 -1.094836448402863e+00 2.47942e-11 8.14356e-10 2 1.737737898504919e+00 1.737737898479132e+00 2.57865e-11 1.42316e-09 3 1.476472263387354e+00 1.476472263368886e+00 1.84681e-11 2.89537e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 9.751964207586827e-01 9.751964207806104e-01 2.19277e-11 3.08942e-10 2 -2.199192198461344e+00 -2.199192197950256e+00 5.11088e-10 6.31356e-10 3 -2.160309657162183e+00 -2.160309657199943e+00 3.77596e-11 1.36062e-09 ----------------------------------------------------------------------------------------------------- 29 U 1 3.362542227799874e-01 3.362542227558298e-01 2.41576e-11 6.93633e-09 2 8.059337071725491e-01 8.059337075225274e-01 3.49978e-10 3.43209e-09 3 -1.895217500570204e+00 -1.895217501052017e+00 4.81813e-10 1.28808e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 5.808759410959020e-02 5.808759396844929e-02 1.41141e-10 2.05258e-09 2 -5.928803479180671e-01 -5.928803477324267e-01 1.85640e-10 2.66650e-09 3 9.415616116917927e-02 9.415616129247284e-02 1.23294e-10 3.06174e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 8.231026328790800e-01 8.231026329348408e-01 5.57607e-11 1.52638e-09 2 6.542300699420036e-01 6.542300696478894e-01 2.94114e-10 8.33842e-09 3 3.881616102460016e-01 3.881616112215567e-01 9.75555e-10 4.26547e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 1.808728184640572e-01 1.808728189725595e-01 5.08502e-10 2.32124e-09 2 -4.569876101485256e-01 -4.569876103676451e-01 2.19120e-10 5.16824e-10 3 -1.335113091296098e-01 -1.335113092891285e-01 1.59519e-10 2.76268e-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 dicontinuities. Maximum error obtained for particle = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 1.42979e-08 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 = Mo U | a0 = 3.95401112656 | (Configuration in file "config-MoU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.408730941516235e+00 1.408730941165125e+00 3.51110e-10 2.26657e-10 2 2.259409023356533e+00 2.259409023463884e+00 1.07351e-10 2.33497e-09 3 7.219567133235941e-01 7.219567132045481e-01 1.19046e-10 2.28644e-09 ----------------------------------------------------------------------------------------------------- 2 U 1 -1.718462332368619e+00 -1.718462332402916e+00 3.42970e-11 7.00828e-09 2 -8.007383221331152e-01 -8.007383223053633e-01 1.72248e-10 1.93700e-09 3 -4.447166396916428e-01 -4.447166400700153e-01 3.78372e-10 3.07446e-09 ----------------------------------------------------------------------------------------------------- 3 Mo 1 1.137553254041827e+00 1.137553253768357e+00 2.73470e-10 1.22951e-09 2 -4.510305618238354e+00 -4.510305618252211e+00 1.38574e-11 4.38379e-10 3 -4.038825068692609e+00 -4.038825070095127e+00 1.40252e-09 1.72377e-09 ----------------------------------------------------------------------------------------------------- 4 U 1 -4.568783854739420e+00 -4.568783855064896e+00 3.25476e-10 1.63352e-09 2 1.130975708837419e+00 1.130975709778936e+00 9.41517e-10 1.08103e-09 3 -2.780820131049830e+00 -2.780820131285816e+00 2.35987e-10 3.67561e-09 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.223159251450732e+00 -1.223159250894586e+00 5.56146e-10 8.05155e-10 2 -2.802460541628777e+00 -2.802460541714646e+00 8.58682e-11 8.74461e-10 3 -3.100807873654206e+00 -3.100807873776855e+00 1.22649e-10 8.67746e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 2.864465570342893e+00 2.864465570159239e+00 1.83655e-10 1.00452e-07 * 2 -3.334365195333043e-01 -3.334365195982175e-01 6.49131e-11 9.82270e-11 3 -2.215276481806987e+00 -2.215276482220554e+00 4.13567e-10 5.22880e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 3.717912061621602e-01 3.717912076174172e-01 1.45526e-09 6.30553e-09 2 5.955780517170888e-01 5.955780513701582e-01 3.46931e-10 9.77340e-10 3 1.110144178560713e+00 1.110144178424950e+00 1.35763e-10 3.91747e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -3.277443408382640e-02 -3.277443378308273e-02 3.00744e-10 1.87113e-09 2 -2.238779507692572e+00 -2.238779507661917e+00 3.06546e-11 1.66763e-09 3 1.971426914014448e+00 1.971426913425156e+00 5.89292e-10 2.38024e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 5.594109721770464e-01 5.594109725799351e-01 4.02889e-10 1.23375e-09 2 5.708505993902389e-01 5.708505995755729e-01 1.85334e-10 8.34864e-10 3 1.213038038369947e+00 1.213038038319265e+00 5.06819e-11 3.18215e-07 * ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.870097658461009e-01 -1.870097657655672e-01 8.05337e-11 9.02543e-10 2 -1.240688430958138e+00 -1.240688430998441e+00 4.03029e-11 9.80819e-10 3 1.387234604211403e+00 1.387234604265650e+00 5.42471e-11 1.71906e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 -1.529194351136480e+00 -1.529194351122795e+00 1.36846e-11 1.27081e-08 * 2 2.586988771043931e+00 2.586988771023706e+00 2.02252e-11 2.22123e-10 3 -1.091218735443839e+00 -1.091218735447483e+00 3.64397e-12 2.34907e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 8.303113318566425e-01 8.303113320702430e-01 2.13600e-10 7.98004e-09 2 -8.274309966873777e-01 -8.274309967308612e-01 4.34834e-11 2.78253e-10 3 -4.983585981668905e-01 -4.983585981988264e-01 3.19360e-11 7.39228e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.451958450486622e+00 -1.451958450106508e+00 3.80113e-10 5.11184e-09 2 2.382856545953010e+00 2.382856545534478e+00 4.18531e-10 2.20815e-09 3 -3.518299149489634e+00 -3.518299149445376e+00 4.42579e-11 4.94151e-09 ----------------------------------------------------------------------------------------------------- 14 U 1 -4.681360979945227e-01 -4.681360980169334e-01 2.24107e-11 1.66412e-10 2 -2.253102549411299e-01 -2.253102549422813e-01 1.15144e-12 2.82919e-10 3 2.554083680864057e-01 2.554083679330319e-01 1.53374e-10 3.27444e-09 ----------------------------------------------------------------------------------------------------- 15 Mo 1 2.441084680139718e+00 2.441084680201597e+00 6.18789e-11 2.70326e-09 2 7.499572146779167e-01 7.499572145415671e-01 1.36350e-10 6.32864e-10 3 1.948247818921058e+00 1.948247818746591e+00 1.74467e-10 8.27009e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 -2.970830402478061e+00 -2.970830402369291e+00 1.08770e-10 9.78840e-10 2 1.909782149569551e+00 1.909782149712276e+00 1.42725e-10 5.34831e-09 3 -5.416824028754122e+00 -5.416824028683497e+00 7.06253e-11 8.26574e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 -3.774273981411135e+00 -3.774273981495040e+00 8.39049e-11 3.87774e-10 2 -1.838964228517252e+00 -1.838964228531654e+00 1.44014e-11 2.06579e-09 3 4.881099715205157e-01 4.881099715079366e-01 1.25791e-11 1.21481e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 1.811553060017233e+00 1.811553060120780e+00 1.03548e-10 3.38137e-10 2 4.062933801377167e+00 4.062933801496620e+00 1.19454e-10 1.23648e-09 3 1.830755125945564e+00 1.830755125812180e+00 1.33384e-10 7.29921e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -2.518163417873743e-01 -2.518163418495402e-01 6.21659e-11 1.05511e-09 2 -3.984421169437629e+00 -3.984421169410809e+00 2.68208e-11 7.53132e-08 * 3 3.622238163033744e+00 3.622238163444570e+00 4.10826e-10 3.99957e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 -2.022258689920690e+00 -2.022258689883464e+00 3.72262e-11 1.38179e-09 2 2.170636068256214e+00 2.170636068292397e+00 3.61822e-11 1.39149e-09 3 7.381145481890692e-01 7.381145481742085e-01 1.48607e-11 1.24713e-09 ----------------------------------------------------------------------------------------------------- 21 U 1 1.806517319919910e+00 1.806517319944716e+00 2.48057e-11 1.71177e-09 2 -3.036580275388661e+00 -3.036580275351236e+00 3.74247e-11 1.01737e-09 3 -1.771493763639875e+00 -1.771493763590702e+00 4.91724e-11 2.70288e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 1.490990749459738e+00 1.490990749437421e+00 2.23166e-11 3.60838e-09 2 1.756901713551372e+00 1.756901713524522e+00 2.68492e-11 4.12361e-09 3 7.090797752295361e-01 7.090797753239543e-01 9.44181e-11 8.56603e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.090830376713578e+00 2.090830376759434e+00 4.58562e-11 2.72088e-10 2 -5.013824604015893e-01 -5.013824601947698e-01 2.06819e-10 1.55877e-09 3 7.915051794127582e-01 7.915051795453225e-01 1.32564e-10 1.04340e-08 ----------------------------------------------------------------------------------------------------- 24 U 1 1.020711603035256e+00 1.020711602823522e+00 2.11734e-10 7.29532e-10 2 2.298279953476682e+00 2.298279953464574e+00 1.21085e-11 4.60025e-08 * 3 2.280122917005509e+00 2.280122917038764e+00 3.32556e-11 3.86727e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -1.007284302856464e+00 -1.007284302930621e+00 7.41567e-11 7.41637e-08 * 2 1.755598043239884e-01 1.755598042755942e-01 4.83942e-11 1.32236e-09 3 2.082591828577593e-01 2.082591830335731e-01 1.75814e-10 4.42098e-08 * ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.318491854655746e-02 1.318491861805082e-02 7.14934e-11 7.23332e-09 2 1.962699234735636e-01 1.962699236867914e-01 2.13228e-10 1.49874e-09 3 4.047583058514893e-01 4.047583056120677e-01 2.39422e-10 2.95501e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 -4.769002806627148e-01 -4.769002806905877e-01 2.78728e-11 1.45331e-09 2 1.300654284808637e+00 1.300654284688584e+00 1.20053e-10 6.32862e-10 3 1.122846144054304e+00 1.122846144034257e+00 2.00466e-11 1.90691e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 5.759485724627118e-01 5.759485725259299e-01 6.32181e-11 5.35212e-10 2 -5.485667217877869e-01 -5.485667217672429e-01 2.05440e-11 5.20147e-09 3 -7.571344434277979e-01 -7.571344433972477e-01 3.05502e-11 9.90825e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 2.647252095502669e+00 2.647252095486651e+00 1.60183e-11 1.57768e-09 2 2.404937695008393e-01 2.404937697763440e-01 2.75505e-10 1.62959e-09 3 1.729298435858327e+00 1.729298435412388e+00 4.45940e-10 1.15019e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.658630352885796e+00 2.658630352583532e+00 3.02264e-10 5.06527e-10 2 -3.584975115923730e-01 -3.584975118879031e-01 2.95530e-10 2.41286e-09 3 4.365164215812662e+00 4.365164215902168e+00 8.95062e-11 4.27227e-09 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.503371064796768e+00 -2.503371064723931e+00 7.28377e-11 3.69117e-09 2 6.697133551035429e-01 6.697133548947426e-01 2.08800e-10 2.78188e-10 3 -2.305551530658477e-01 -2.305551530629876e-01 2.86013e-12 1.91201e-09 ----------------------------------------------------------------------------------------------------- 32 Mo 1 4.572465972395585e-01 4.572465975349898e-01 2.95431e-10 6.59450e-09 2 -1.810278179479630e+00 -1.810278179580125e+00 1.00496e-10 2.85600e-09 3 -1.033378533375524e+00 -1.033378533483289e+00 1.07765e-10 1.93627e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 9.17617e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.42979e-08 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 1.42979e-08 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.