!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.9820852279663086 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.716687296419448e+00 1.716687296469385e+00 4.99365e-11 1.97417e-09 2 2.970219706413287e+00 2.970219706204846e+00 2.08441e-10 1.57776e-09 3 3.079842194854949e+00 3.079842195674576e+00 8.19627e-10 1.48736e-09 ----------------------------------------------------------------------------------------------------- 2 Mo 1 8.510108211171281e-01 8.510108210847093e-01 3.24188e-11 9.60837e-10 2 -1.848722148990281e+00 -1.848722148990550e+00 2.69118e-13 5.86614e-10 3 2.090276888788648e+00 2.090276889079196e+00 2.90548e-10 1.32080e-08 * ----------------------------------------------------------------------------------------------------- 3 Mo 1 -1.089106071484060e+00 -1.089106071706470e+00 2.22410e-10 1.18610e-09 2 2.187298837012530e+00 2.187298836923954e+00 8.85758e-11 1.82501e-09 3 4.766830890070820e-01 4.766830896187677e-01 6.11686e-10 2.82303e-09 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.856901652703805e+00 1.856901651801462e+00 9.02343e-10 7.14055e-09 2 -2.136662809635017e+00 -2.136662809547262e+00 8.77547e-11 4.26237e-09 3 -2.277564852333928e+00 -2.277564852626613e+00 2.92685e-10 5.14221e-09 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.016521940786985e+00 -1.016521940646046e+00 1.40939e-10 7.38710e-10 2 3.340181235565002e+00 3.340181236128220e+00 5.63218e-10 7.23482e-09 3 1.000055584649171e+00 1.000055584990805e+00 3.41634e-10 5.52872e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -2.179644170116107e+00 -2.179644170419191e+00 3.03084e-10 1.95161e-09 2 -5.118236405720122e-01 -5.118236409536773e-01 3.81665e-10 9.27549e-09 3 2.102095567251568e+00 2.102095567240611e+00 1.09570e-11 2.40061e-09 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -8.545789879845769e-01 -8.545789889507310e-01 9.66154e-10 1.83033e-09 2 7.330013165847904e-02 7.330013078613525e-02 8.72344e-10 5.22630e-09 3 -3.690236396410592e-01 -3.690236395480254e-01 9.30338e-11 4.72400e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -8.289257971016538e-01 -8.289257963415970e-01 7.60057e-10 3.56951e-09 2 -1.930405054756713e+00 -1.930405055189741e+00 4.33028e-10 2.09033e-09 3 -7.687335208772191e-01 -7.687335209822320e-01 1.05013e-10 8.23360e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 1.024508113739436e+00 1.024508113862302e+00 1.22866e-10 3.72151e-10 2 1.378887816212593e+00 1.378887816233276e+00 2.06839e-11 1.23899e-09 3 2.941720452949371e+00 2.941720453111338e+00 1.61967e-10 1.47992e-09 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -2.826206140476815e+00 -2.826206140324137e+00 1.52678e-10 3.76960e-10 2 -3.206711444278016e-02 -3.206711420526633e-02 2.37514e-10 3.78987e-10 3 -1.723964220839223e+00 -1.723964220815899e+00 2.33242e-11 7.74230e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -3.075694796881378e+00 -3.075694799150528e+00 2.26915e-09 1.40000e-09 2 -1.956796606443241e+00 -1.956796606496087e+00 5.28464e-11 3.65746e-09 3 4.708344197474486e-01 4.708344194329384e-01 3.14510e-10 6.15163e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.765943409028595e+00 1.765943408724111e+00 3.04484e-10 3.33717e-10 2 -3.092849716056586e+00 -3.092849715916989e+00 1.39597e-10 1.19255e-09 3 -3.954571807879704e-01 -3.954571804617747e-01 3.26196e-10 2.25123e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.708146318188410e+00 1.708146318142686e+00 4.57239e-11 4.68649e-09 2 -2.474997937827746e+00 -2.474997938023623e+00 1.95878e-10 1.44573e-09 3 -3.587262976363324e+00 -3.587262976111846e+00 2.51478e-10 3.18742e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.157469081528608e+00 -1.157469081765291e+00 2.36684e-10 2.36462e-09 2 -2.074138646745075e+00 -2.074138646850425e+00 1.05350e-10 1.29295e-09 3 2.213827698198503e+00 2.213827698121694e+00 7.68097e-11 3.08940e-10 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.663935299373258e+00 1.663935299361859e+00 1.13984e-11 1.45072e-09 2 1.931791968562464e+00 1.931791968570655e+00 8.19123e-12 8.27541e-10 3 -5.171307462363368e-01 -5.171307463025826e-01 6.62458e-11 1.67944e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 2.767782827914965e+00 2.767782827921185e+00 6.21947e-12 1.77165e-10 2 3.922618825111930e+00 3.922618825262676e+00 1.50746e-10 2.40075e-10 3 2.965415706321563e+00 2.965415706463046e+00 1.41484e-10 1.07376e-09 ----------------------------------------------------------------------------------------------------- 17 Mo 1 3.499919661537426e+00 3.499919662267353e+00 7.29927e-10 1.36384e-09 2 2.182325848281450e+00 2.182325847760688e+00 5.20762e-10 4.61279e-09 3 1.765331479934931e+00 1.765331479370556e+00 5.64375e-10 1.07477e-09 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -6.194030821621470e-01 -6.194030823026261e-01 1.40479e-10 9.49277e-09 2 -1.351536301246669e+00 -1.351536301730631e+00 4.83962e-10 3.36137e-09 3 6.723198003392902e-01 6.723198000183974e-01 3.20893e-10 2.56091e-09 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -2.570592755096940e+00 -2.570592757125262e+00 2.02832e-09 2.02690e-08 * 2 3.008938017590620e+00 3.008938019403594e+00 1.81297e-09 2.61147e-08 * 3 -2.761557152044817e+00 -2.761557151620723e+00 4.24094e-10 3.33448e-09 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.365534850155049e+00 2.365534850207599e+00 5.25500e-11 4.54801e-10 2 -2.369674009724204e+00 -2.369674009664179e+00 6.00249e-11 8.48553e-10 3 -2.741558080419590e+00 -2.741558080131104e+00 2.88486e-10 1.20214e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.559510241581382e+00 1.559510245995718e+00 4.41434e-09 2.95868e-09 2 1.321335748469221e+00 1.321335747710912e+00 7.58309e-10 4.08872e-09 3 6.463057753036762e-01 6.463057758319706e-01 5.28294e-10 1.63041e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.396862212274144e+00 -1.396862212439587e+00 1.65443e-10 8.46267e-10 2 -6.755233594867721e-01 -6.755233592637113e-01 2.23061e-10 3.03321e-09 3 1.512096882846157e+00 1.512096882992658e+00 1.46501e-10 1.09002e-08 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -2.950752594591681e+00 -2.950752594787648e+00 1.95967e-10 1.27944e-09 2 2.201465316237268e+00 2.201465315978542e+00 2.58725e-10 1.05821e-09 3 -2.602598982648522e+00 -2.602598982428087e+00 2.20435e-10 3.12651e-09 ----------------------------------------------------------------------------------------------------- 24 Mo 1 2.082437049280664e+00 2.082437049931272e+00 6.50608e-10 1.16257e-08 2 -8.165550198464568e-01 -8.165550205814240e-01 7.34967e-10 5.82032e-09 3 -1.875896629067911e+00 -1.875896628732586e+00 3.35326e-10 9.44982e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.991629305179854e-02 -1.991629301130443e-02 4.04941e-11 2.25625e-09 2 6.898734204540976e-01 6.898734200221913e-01 4.31906e-10 6.30598e-09 3 -8.209934741780331e-01 -8.209934738137279e-01 3.64305e-10 3.93621e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -5.679984619332898e-01 -5.679984618382694e-01 9.50204e-11 2.66745e-09 2 -1.123328655567379e+00 -1.123328655638199e+00 7.08196e-11 6.29741e-09 3 1.175157857176651e+00 1.175157857171762e+00 4.88920e-12 9.90341e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -1.104985917854648e+00 -1.104985917748587e+00 1.06061e-10 1.03117e-09 2 1.337915081247038e+00 1.337915081305732e+00 5.86935e-11 1.48170e-09 3 -3.235395950287944e-01 -3.235395951009745e-01 7.21801e-11 6.39514e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 2.576931634915536e+00 2.576931634895630e+00 1.99054e-11 1.29166e-09 2 -1.856215061607527e+00 -1.856215061599561e+00 7.96585e-12 2.61531e-10 3 -9.092649564210360e-01 -9.092649563572582e-01 6.37778e-11 1.56565e-09 ----------------------------------------------------------------------------------------------------- 29 Mo 1 7.761043561071381e-01 7.761043556764599e-01 4.30678e-10 1.68686e-08 * 2 5.682174698808716e-01 5.682174704664037e-01 5.85532e-10 3.16027e-09 3 1.901231746674876e+00 1.901231748225569e+00 1.55069e-09 3.72324e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.755467886947569e+00 -1.755467887128714e+00 1.81145e-10 1.15739e-09 2 -2.749213264616552e+00 -2.749213264558815e+00 5.77374e-11 1.82707e-09 3 6.913157414240783e-01 6.913157412885558e-01 1.35522e-10 2.35727e-09 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.141412408588159e+00 -2.141412408748685e+00 1.60526e-10 3.36419e-09 2 9.771725546797655e-01 9.771725544729283e-01 2.06837e-10 4.28523e-10 3 -2.485635734336669e+00 -2.485635733635503e+00 7.01165e-10 7.09777e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -5.981493320168163e-02 -5.981493210143055e-02 1.10025e-09 1.34052e-09 2 -1.091032629811604e+00 -1.091032630717214e+00 9.05609e-10 8.24589e-09 3 -1.544329144243530e+00 -1.544329144344327e+00 1.00796e-10 3.54992e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.83943e-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. MONOATOMIC STRUCTURE -- Species = U | a0 = 4.247527122497559 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 2.274722309488476e+00 2.274722309884656e+00 3.96180e-10 6.10874e-09 2 1.956896360104618e+00 1.956896350194943e+00 9.90967e-09 1.22565e-08 3 2.483082304013096e+00 2.483082304037916e+00 2.48193e-11 7.67674e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 -8.832157343162828e-01 -8.832157343467469e-01 3.04642e-11 5.59090e-10 2 -6.066344013161923e-01 -6.066344003886325e-01 9.27560e-10 1.43921e-08 * 3 2.171380451849858e-01 2.171380454975497e-01 3.12564e-10 8.30566e-09 ----------------------------------------------------------------------------------------------------- 3 U 1 -6.492329071777636e-01 -6.492329065757960e-01 6.01968e-10 7.05191e-10 2 1.471559026248898e-01 1.471559024219682e-01 2.02922e-10 1.37659e-09 3 5.927847172531737e-01 5.927847184253305e-01 1.17216e-09 7.81787e-09 ----------------------------------------------------------------------------------------------------- 4 U 1 1.085102450476237e-01 1.085102448316770e-01 2.15947e-10 3.45489e-09 2 -5.720678661729219e-01 -5.720678661310189e-01 4.19030e-11 6.31802e-10 3 1.473937042559873e-01 1.473937039460688e-01 3.09919e-10 1.32798e-09 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.074625636471584e+00 -1.074625636451550e+00 2.00349e-11 1.39096e-09 2 1.101457399355888e+00 1.101457399632929e+00 2.77041e-10 1.06999e-09 3 1.044522685325623e+00 1.044522685469133e+00 1.43510e-10 4.82734e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -3.013948012245422e-01 -3.013948020587264e-01 8.34184e-10 1.76467e-09 2 -3.390788160004065e-01 -3.390788158018500e-01 1.98556e-10 8.19111e-11 3 6.816104678318005e-02 6.816104674853328e-02 3.46468e-11 7.88411e-10 ----------------------------------------------------------------------------------------------------- 7 U 1 -7.711855365429927e-01 -7.711855366735709e-01 1.30578e-10 2.01963e-09 2 8.952400623376295e-01 8.952400624491533e-01 1.11524e-10 1.12878e-09 3 -4.838181353839774e-01 -4.838181359884757e-01 6.04498e-10 3.75561e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 3.100762730646988e-01 3.100762729189565e-01 1.45742e-10 2.66365e-08 * 2 -9.715318688231023e-01 -9.715318687882670e-01 3.48352e-11 2.28474e-09 3 -7.934705496046027e-02 -7.934705447916618e-02 4.81294e-10 1.64699e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 7.721150998104904e-01 7.721151025805727e-01 2.77008e-09 5.19541e-09 2 -1.166913339977923e+00 -1.166913330605910e+00 9.37201e-09 2.33149e-08 * 3 -1.050702129539422e-01 -1.050702128828595e-01 7.10827e-11 2.17957e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 -2.315690688602640e-01 -2.315690690611051e-01 2.00841e-10 9.38727e-10 2 -8.818482925013198e-02 -8.818482924833460e-02 1.79738e-12 7.96516e-11 3 7.478446931226083e-01 7.478446930860199e-01 3.65884e-11 7.60750e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 -7.473943529374806e-01 -7.473943515419279e-01 1.39555e-09 1.83068e-09 2 -1.755565887421751e-01 -1.755565896764753e-01 9.34300e-10 5.20790e-09 3 7.074010867429807e-01 7.074010902968190e-01 3.55384e-09 3.78255e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 7.340568199449063e-01 7.340568199446676e-01 2.38698e-13 1.33204e-09 2 -4.523913546873037e-01 -4.523913546368719e-01 5.04318e-11 4.16414e-10 3 6.707953276705955e-01 6.707953276927223e-01 2.21269e-11 9.00087e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 -7.455216883352550e-01 -7.455216892602120e-01 9.24957e-10 4.99565e-09 2 -1.463056914599456e+00 -1.463056912853944e+00 1.74551e-09 1.16213e-09 3 -2.290227657750812e+00 -2.290227653211842e+00 4.53897e-09 1.12276e-08 ----------------------------------------------------------------------------------------------------- 14 U 1 7.056883238160423e-01 7.056883238108004e-01 5.24192e-12 1.14636e-10 2 1.591074651446962e+00 1.591074651394130e+00 5.28326e-11 1.22199e-09 3 -1.650893658004990e+00 -1.650893658012110e+00 7.12008e-12 1.00171e-09 ----------------------------------------------------------------------------------------------------- 15 U 1 1.716475244094919e+00 1.716475244058746e+00 3.61733e-11 1.30485e-09 2 -1.718131553289374e+00 -1.718131553179035e+00 1.10339e-10 2.33100e-10 3 2.729271435215753e+00 2.729271435201711e+00 1.40417e-11 1.72123e-09 ----------------------------------------------------------------------------------------------------- 16 U 1 -1.191213801287552e+00 -1.191213801340964e+00 5.34115e-11 2.80501e-10 2 1.604812709571147e+00 1.604812709502345e+00 6.88016e-11 4.40283e-10 3 1.007248096744165e+00 1.007248096405737e+00 3.38428e-10 3.39033e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 1.661071820470997e+00 1.661071820316175e+00 1.54822e-10 1.55131e-09 2 9.618612563880298e-01 9.618612563728369e-01 1.51928e-11 2.68699e-10 3 -1.652724292478434e+00 -1.652724292392193e+00 8.62408e-11 1.80631e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 -1.057869831745039e+00 -1.057869831635082e+00 1.09957e-10 1.21999e-09 2 -2.179543360125999e+00 -2.179543360186442e+00 6.04432e-11 1.79739e-09 3 -2.927183332691508e-01 -2.927183333233651e-01 5.42144e-11 6.88727e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.432525593822331e+00 1.432525593710971e+00 1.11359e-10 5.17540e-10 2 9.819544325846943e-01 9.819544325812302e-01 3.46412e-12 2.17031e-09 3 -2.091059794177399e+00 -2.091059794221079e+00 4.36793e-11 5.71719e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 4.689813414389238e-01 4.689813414734778e-01 3.45540e-11 3.79097e-10 2 6.959771097048282e-01 6.959771096790865e-01 2.57416e-11 4.11593e-10 3 -7.692859118363111e-01 -7.692859118300079e-01 6.30318e-12 1.81450e-09 ----------------------------------------------------------------------------------------------------- 21 U 1 -6.756160585867068e-01 -6.756160563852787e-01 2.20143e-09 2.02208e-09 2 4.747721984797221e-01 4.747721989458048e-01 4.66083e-10 2.34603e-09 3 2.686867303019295e-01 2.686867290342443e-01 1.26769e-09 3.76469e-09 ----------------------------------------------------------------------------------------------------- 22 U 1 -5.778600044175247e-01 -5.778600044420861e-01 2.45614e-11 6.82988e-09 2 -9.328950671707084e-01 -9.328950685249913e-01 1.35428e-09 5.47594e-09 3 9.646381978079192e-01 9.646381978732943e-01 6.53751e-11 2.39845e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -2.380920473838471e+00 -2.380920473924362e+00 8.58913e-11 1.80801e-09 2 1.960964321291415e+00 1.960964321342816e+00 5.14009e-11 4.54128e-10 3 -1.544739404707565e+00 -1.544739406406158e+00 1.69859e-09 2.99845e-09 ----------------------------------------------------------------------------------------------------- 24 U 1 7.195576920182785e-01 7.195576921875787e-01 1.69300e-10 6.19102e-10 2 -1.856259335686154e+00 -1.856259334435865e+00 1.25029e-09 8.63480e-09 3 8.645238223213390e-01 8.645238223056363e-01 1.57027e-11 9.64960e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -6.557177048629899e-01 -6.557177048315288e-01 3.14611e-11 1.63225e-09 2 5.850713060071859e-01 5.850713059327174e-01 7.44685e-11 2.86600e-10 3 7.950766528377631e-01 7.950766528500863e-01 1.23233e-11 8.97526e-09 ----------------------------------------------------------------------------------------------------- 26 U 1 -2.391204029770844e-01 -2.391204025437691e-01 4.33315e-10 1.50007e-09 2 -3.838339331466309e-01 -3.838339335503247e-01 4.03694e-10 7.95930e-09 3 -1.184356579985578e-01 -1.184356577508147e-01 2.47743e-10 1.14940e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 -1.094836448427692e+00 -1.094836448351107e+00 7.65847e-11 5.38167e-10 2 1.737737898504931e+00 1.737737899443336e+00 9.38405e-10 4.39526e-08 * 3 1.476472263387343e+00 1.476472263106083e+00 2.81260e-10 1.38944e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 9.751964207586974e-01 9.751964207441745e-01 1.45229e-11 1.27597e-09 2 -2.199192198461498e+00 -2.199192198257612e+00 2.03886e-10 9.57613e-09 3 -2.160309657162198e+00 -2.160309657119015e+00 4.31832e-11 1.29663e-08 ----------------------------------------------------------------------------------------------------- 29 U 1 3.362542227802896e-01 3.362542230844394e-01 3.04150e-10 1.02345e-09 2 8.059337071727480e-01 8.059337062380945e-01 9.34654e-10 7.06924e-09 3 -1.895217500569985e+00 -1.895217500642620e+00 7.26348e-11 3.13546e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 5.808759410957363e-02 5.808759445430074e-02 3.44727e-10 1.95419e-08 * 2 -5.928803479180883e-01 -5.928803479697500e-01 5.16617e-11 1.36126e-07 * 3 9.415616116922312e-02 9.415616197722393e-02 8.08001e-10 5.30569e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 8.231026328789142e-01 8.231026329557384e-01 7.68242e-11 3.81506e-09 2 6.542300699419679e-01 6.542300698226392e-01 1.19329e-10 7.01448e-10 3 3.881616102457945e-01 3.881616105240431e-01 2.78249e-10 1.81145e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 1.808728184640645e-01 1.808728185317766e-01 6.77121e-11 6.37563e-10 2 -4.569876101485900e-01 -4.569876101396253e-01 8.96466e-12 7.45916e-10 3 -1.335113091296777e-01 -1.335113091031454e-01 2.65322e-11 1.64962e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 8.58150e-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. MIXED STRUCTURE -- Species = Mo U | a0 = 4.200581010225506 | (Configuration in file "config-MoU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 5.298196076324901e-01 5.298196076794188e-01 4.69287e-11 2.56554e-09 2 1.000556059432268e+00 1.000556059065654e+00 3.66614e-10 4.15747e-09 3 5.885117755091127e-01 5.885117757660708e-01 2.56958e-10 7.93566e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 -5.342040715283930e-01 -5.342040720941189e-01 5.65726e-10 4.49303e-09 2 1.348221263130775e+00 1.348221263677678e+00 5.46903e-10 5.28834e-09 3 -4.167071568353251e-01 -4.167071572001422e-01 3.64817e-10 5.07383e-09 ----------------------------------------------------------------------------------------------------- 3 U 1 -6.277667463076041e-01 -6.277667461702339e-01 1.37370e-10 1.36808e-09 2 -7.488419201060208e-01 -7.488419200009506e-01 1.05070e-10 2.76008e-09 3 3.525848672111341e-01 3.525848668431357e-01 3.67998e-10 5.00484e-09 ----------------------------------------------------------------------------------------------------- 4 U 1 4.440659903240527e-01 4.440659900887390e-01 2.35314e-10 1.89817e-09 2 1.079166946159551e+00 1.079166946282148e+00 1.22597e-10 3.81042e-09 3 -9.474891751042300e-01 -9.474891742882704e-01 8.15960e-10 2.52559e-09 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.645566188869280e+00 1.645566188875098e+00 5.81846e-12 5.69603e-10 2 1.618830380832890e-01 1.618830382070129e-01 1.23724e-10 3.57251e-09 3 3.347423290271344e-01 3.347423291207721e-01 9.36377e-11 1.33935e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.940081989803146e+00 -1.940081989949504e+00 1.46358e-10 2.39494e-09 2 -3.329965554073343e-01 -3.329965554364290e-01 2.90947e-11 2.54159e-09 3 1.987416255505109e+00 1.987416255478713e+00 2.63956e-11 9.20747e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -2.527071064583620e+00 -2.527071064583696e+00 7.54952e-14 2.11723e-09 2 2.145959683180786e+00 2.145959682994508e+00 1.86277e-10 1.74278e-10 3 -6.499996884961368e-01 -6.499996883548580e-01 1.41279e-10 3.51517e-10 ----------------------------------------------------------------------------------------------------- 8 U 1 2.400184388361081e+00 2.400184388333837e+00 2.72435e-11 5.43106e-09 2 5.157930356040028e-01 5.157930356172138e-01 1.32110e-11 1.41083e-09 3 -3.558939864286717e-01 -3.558939867550120e-01 3.26340e-10 2.09666e-09 ----------------------------------------------------------------------------------------------------- 9 Mo 1 1.992700848850837e+00 1.992700848812146e+00 3.86904e-11 5.02296e-10 2 -6.224079054877303e-01 -6.224079055114963e-01 2.37660e-11 3.07282e-09 3 2.030807338922669e+00 2.030807339162195e+00 2.39526e-10 1.02104e-09 ----------------------------------------------------------------------------------------------------- 10 Mo 1 8.524045760426873e-01 8.524045760749404e-01 3.22531e-11 1.27470e-09 2 -3.734213954728832e+00 -3.734213954889674e+00 1.60842e-10 2.63975e-09 3 1.952037311427680e+00 1.952037311212264e+00 2.15416e-10 5.65215e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -6.422041585976024e-01 -6.422041586258687e-01 2.82663e-11 1.31644e-09 2 2.309050044518365e+00 2.309050043947894e+00 5.70470e-10 1.28565e-08 * 3 -5.961935059093574e-01 -5.961935059585731e-01 4.92157e-11 1.70179e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.976172030075906e+00 1.976172030054914e+00 2.09923e-11 2.64651e-09 2 -2.984879680426277e+00 -2.984879680828213e+00 4.01936e-10 1.02232e-09 3 1.468733773809495e+00 1.468733775643009e+00 1.83351e-09 1.79583e-09 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -8.491100143832627e-01 -8.491100145297787e-01 1.46516e-10 8.85077e-10 2 2.791598701882843e+00 2.791598702457582e+00 5.74739e-10 4.89987e-09 3 1.888511152242998e+00 1.888511152167410e+00 7.55882e-11 2.31809e-09 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.452391748869389e+00 -1.452391748899460e+00 3.00713e-11 6.95715e-10 2 -1.946761082732496e+00 -1.946761082795883e+00 6.33873e-11 2.08362e-09 3 2.836490072003440e+00 2.836490072047285e+00 4.38440e-11 4.50818e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.141334062303774e+00 -1.141334062290248e+00 1.35256e-11 1.13813e-09 2 4.855030981290022e-01 4.855030983021806e-01 1.73178e-10 2.76800e-09 3 -1.561038716098088e+00 -1.561038716020359e+00 7.77292e-11 1.21377e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 4.550290486259980e-01 4.550290486701751e-01 4.41771e-11 1.91387e-09 2 -2.095560509844488e+00 -2.095560509707448e+00 1.37040e-10 6.77681e-10 3 -8.189093567040898e-01 -8.189093566298566e-01 7.42332e-11 2.57228e-09 ----------------------------------------------------------------------------------------------------- 17 U 1 1.085739834610840e+00 1.085739834520412e+00 9.04288e-11 5.57756e-09 2 4.062199544490347e-01 4.062199544484907e-01 5.44009e-13 1.51773e-09 3 2.194678265553723e-02 2.194678307127459e-02 4.15737e-10 2.13090e-09 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -1.994858986062112e+00 -1.994858986425996e+00 3.63884e-10 6.21762e-10 2 5.595233002709658e-01 5.595233001037114e-01 1.67254e-10 1.59762e-09 3 -1.513367842488752e+00 -1.513367842514407e+00 2.56548e-11 1.07260e-09 ----------------------------------------------------------------------------------------------------- 19 U 1 -7.819822180178915e-01 -7.819822179475767e-01 7.03148e-11 6.04575e-10 2 -3.341629224361793e-01 -3.341629221019990e-01 3.34180e-10 8.02973e-11 3 -3.063844769159098e-01 -3.063844768512189e-01 6.46909e-11 3.21605e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 9.965295684290632e-01 9.965295688363898e-01 4.07327e-10 2.39870e-09 2 -1.920739394241032e-01 -1.920739394256124e-01 1.50918e-12 7.30455e-10 3 -7.682411263061010e-01 -7.682411263054386e-01 6.62359e-13 1.44665e-09 ----------------------------------------------------------------------------------------------------- 21 U 1 1.999360471603139e+00 1.999360471458547e+00 1.44592e-10 7.50687e-10 2 -5.698506519904730e-01 -5.698506518942998e-01 9.61732e-11 8.45347e-10 3 8.004826954979457e-01 8.004826966943402e-01 1.19639e-09 2.03367e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.103002101119971e+00 -1.103002101118122e+00 1.84941e-12 6.04795e-10 2 -4.597074482293376e-01 -4.597074485259828e-01 2.96645e-10 1.61983e-09 3 -1.287556589033179e-01 -1.287556595982327e-01 6.94915e-10 1.98026e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -1.413513594610470e+00 -1.413513595418719e+00 8.08250e-10 5.80936e-09 2 1.007625380843389e+00 1.007625380898453e+00 5.50637e-11 2.46574e-09 3 -1.226888715120440e+00 -1.226888715101347e+00 1.90927e-11 2.02804e-09 ----------------------------------------------------------------------------------------------------- 24 U 1 1.788674836976443e+00 1.788674837574217e+00 5.97774e-10 1.08802e-09 2 -1.497598679944169e-01 -1.497598679860603e-01 8.35662e-12 2.04333e-10 3 1.433786822544993e+00 1.433786822879588e+00 3.34595e-10 2.88210e-09 ----------------------------------------------------------------------------------------------------- 25 Mo 1 1.256950640219145e+00 1.256950640323932e+00 1.04787e-10 3.11921e-09 2 1.339731303059680e+00 1.339731303525365e+00 4.65685e-10 3.42244e-09 3 -8.716336520824718e-01 -8.716336514703908e-01 6.12081e-10 6.88917e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.165778455400029e+00 -1.165778455237842e+00 1.62187e-10 2.77813e-09 2 -1.582930850945835e+00 -1.582930851261827e+00 3.15991e-10 3.14544e-09 3 -2.874077001859354e-01 -2.874077001839425e-01 1.99291e-12 1.75216e-08 * ----------------------------------------------------------------------------------------------------- 27 U 1 -6.890996350001058e-01 -6.890996347381224e-01 2.61983e-10 1.48863e-09 2 1.431081387827110e+00 1.431081388409097e+00 5.81987e-10 1.75559e-09 3 7.056623432541315e-01 7.056623431761658e-01 7.79656e-11 9.21226e-10 ----------------------------------------------------------------------------------------------------- 28 U 1 1.451698543369085e+00 1.451698543105751e+00 2.63334e-10 1.01159e-09 2 -6.850072996527986e-01 -6.850072995444462e-01 1.08352e-10 2.31026e-11 3 -1.685703503452368e+00 -1.685703503166814e+00 2.85554e-10 7.42070e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -4.140834532542069e-01 -4.140834536327653e-01 3.78558e-10 8.34226e-10 2 1.586893578004066e+00 1.586893577714802e+00 2.89265e-10 6.09653e-10 3 -2.098944147888524e+00 -2.098944148448846e+00 5.60322e-10 7.13446e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 -9.986859331229906e-01 -9.986859333365946e-01 2.13604e-10 1.02141e-09 2 -5.922958305286835e-01 -5.922958307819726e-01 2.53289e-10 3.27692e-09 3 -8.627932479561233e-01 -8.627932478628307e-01 9.32926e-11 1.92407e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 -7.733127832950168e-01 -7.733127831825972e-01 1.12420e-10 4.84125e-10 2 -4.686740974016945e-01 -4.686740973662548e-01 3.54398e-11 1.52968e-09 3 -4.313653504299475e-01 -4.313653503720463e-01 5.79012e-11 2.24918e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 1.735844422695397e-01 1.735844421919192e-01 7.76204e-11 7.61238e-09 2 -6.686822572384247e-01 -6.686822572693981e-01 3.09734e-11 5.60959e-10 3 -8.739965123055888e-01 -8.739965124519687e-01 1.46380e-10 2.37828e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.89430e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.89430e-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 1.89430e-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.