!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_000 Supported species : C H O 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 = C | a0 = 2.893721580505371 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 2.343056362663442e+00 2.343056337190397e+00 2.54730e-08 7.95140e-07 2 2.286267798854501e+00 2.286267773195394e+00 2.56591e-08 1.08535e-07 3 4.177354173269533e+00 4.177353922866284e+00 2.50403e-07 5.54970e-07 ----------------------------------------------------------------------------------------------------- 2 C 1 3.424308003052464e+00 3.424307982443882e+00 2.06086e-08 2.28410e-07 2 -4.139595757221547e+00 -4.139595720925910e+00 3.62956e-08 3.40931e-04 * 3 -7.219626138056181e+00 -7.219626317813777e+00 1.79758e-07 7.78907e-07 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.415220043305832e+00 -1.415219496262032e+00 5.47044e-07 9.09363e-06 * 2 -1.403922612627726e+00 -1.403922601784559e+00 1.08432e-08 9.67217e-07 3 -1.388728058794796e+00 -1.388728361125487e+00 3.02331e-07 7.32084e-06 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.453647595739028e+00 -2.453647678074436e+00 8.23354e-08 3.98056e-07 2 -2.675607557352134e+00 -2.675607541326635e+00 1.60255e-08 4.67544e-07 3 -5.086319600557945e+00 -5.086319649157522e+00 4.85996e-08 4.68387e-07 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.401956018394078e+00 -1.401956731845113e+00 7.13451e-07 1.85211e-06 2 4.040372923210039e+00 4.040373184622105e+00 2.61412e-07 2.30127e-04 * 3 3.942728961204490e+00 3.942728963288881e+00 2.08439e-09 1.65352e-07 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.982542765641677e+00 -2.982542817163320e+00 5.15216e-08 4.93947e-06 2 -1.083691928446763e+00 -1.083691956908687e+00 2.84619e-08 3.69466e-07 3 1.130075716408048e+00 1.130075739902235e+00 2.34942e-08 6.36929e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.093824667826520e+00 -4.093824680759282e+00 1.29328e-08 6.92566e-08 2 1.015628433082176e+01 1.015628422051226e+01 1.10309e-07 1.92560e-06 3 5.334086073777645e+00 5.334086091401645e+00 1.76240e-08 7.31844e-07 ----------------------------------------------------------------------------------------------------- 8 C 1 1.146023828595281e+01 1.146023849724112e+01 2.11288e-07 1.49848e-06 2 6.098853077863545e+00 6.098852946478503e+00 1.31385e-07 3.40196e-04 * 3 1.146275209386697e+00 1.146275183508195e+00 2.58785e-08 8.90901e-07 ----------------------------------------------------------------------------------------------------- 9 C 1 -6.531327898699722e+00 -6.531327773049600e+00 1.25650e-07 1.01192e-06 2 2.916706394473638e+00 2.916706421114176e+00 2.66405e-08 1.89126e-07 3 2.601442708801232e-01 2.601441442973816e-01 1.26583e-07 2.67133e-06 ----------------------------------------------------------------------------------------------------- 10 C 1 -8.549910640932252e-01 -8.549911449540682e-01 8.08608e-08 6.05777e-07 2 5.250389043234924e+00 5.250389215843451e+00 1.72609e-07 3.12096e-06 3 -1.557916596350334e+00 -1.557916553710988e+00 4.26393e-08 4.23073e-06 ----------------------------------------------------------------------------------------------------- 11 C 1 2.350834719421043e+01 2.350834654705520e+01 6.47155e-07 1.78604e-05 * 2 -9.808735991293626e-01 -9.808736275496754e-01 2.84203e-08 5.81005e-07 3 3.565672316270442e+01 3.565672265424475e+01 5.08460e-07 3.26212e-06 ----------------------------------------------------------------------------------------------------- 12 C 1 -8.294770763016395e-01 -8.294774698330513e-01 3.93531e-07 3.45928e-04 * 2 -2.128836890347824e+00 -2.128837032325213e+00 1.41977e-07 2.77335e-06 3 -6.096823541543060e+00 -6.096823551983316e+00 1.04403e-08 1.22037e-06 ----------------------------------------------------------------------------------------------------- 13 C 1 8.911081094809019e+00 8.911080822122841e+00 2.72686e-07 4.42868e-06 2 -8.187523146504237e+00 -8.187523082804734e+00 6.36995e-08 1.92705e-06 3 2.113852137142314e+00 2.113852364752632e+00 2.27610e-07 3.37712e-04 * ----------------------------------------------------------------------------------------------------- 14 C 1 1.940999182282095e+00 1.940999163141523e+00 1.91406e-08 4.18580e-07 2 -4.088087054401336e+00 -4.088087043562681e+00 1.08387e-08 6.51485e-07 3 1.179053593198213e+00 1.179053311832355e+00 2.81366e-07 1.36793e-06 ----------------------------------------------------------------------------------------------------- 15 C 1 -8.230372570183270e+00 -8.230372700429795e+00 1.30247e-07 2.61876e-06 2 9.789304149101394e+00 9.789303991267760e+00 1.57834e-07 2.40233e-07 3 -2.742445726285029e+00 -2.742445809936467e+00 8.36514e-08 8.00427e-07 ----------------------------------------------------------------------------------------------------- 16 C 1 1.048852264264293e+01 1.048852299541390e+01 3.52771e-07 1.52096e-05 * 2 8.622015367930079e+00 8.622016391293144e+00 1.02336e-06 2.94886e-06 3 7.739888755041107e+00 7.739888629800053e+00 1.25241e-07 1.43189e-06 ----------------------------------------------------------------------------------------------------- 17 C 1 3.161538769770973e+00 3.161538715864191e+00 5.39068e-08 8.05167e-07 2 1.824007842149314e+00 1.824007910412342e+00 6.82630e-08 1.46375e-06 3 1.568035913365545e+00 1.568035858948273e+00 5.44173e-08 3.05413e-07 ----------------------------------------------------------------------------------------------------- 18 C 1 -6.878085313109154e+00 -6.878085235409199e+00 7.77000e-08 2.34571e-07 2 -7.851120369194744e+00 -7.851120213227263e+00 1.55967e-07 4.97297e-07 3 8.331863471910705e+00 8.331863593705812e+00 1.21795e-07 1.74705e-07 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.428296840974531e-01 -2.428296567204108e-01 2.73770e-08 3.22058e-07 2 4.399702891864878e+00 4.399702859277501e+00 3.25874e-08 1.84970e-07 3 -1.609144329869874e-01 -1.609144649789743e-01 3.19920e-08 2.25144e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 3.875188839816483e+00 3.875188862658297e+00 2.28418e-08 9.89407e-07 2 -5.961293511681837e-02 -5.961300530890759e-02 7.01921e-08 6.89740e-07 3 -4.239476934572235e+00 -4.239476898645231e+00 3.59270e-08 6.40442e-07 ----------------------------------------------------------------------------------------------------- 21 C 1 4.586101019964572e+00 4.586100914940447e+00 1.05024e-07 9.28303e-07 2 -2.913727396771900e+00 -2.913727433962393e+00 3.71905e-08 6.02060e-07 3 4.038218058508810e-01 4.038214585699023e-01 3.47281e-07 8.07894e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 7.384444507913124e-01 7.384444858046876e-01 3.50134e-08 9.09679e-07 2 -9.084587997007981e+00 -9.084588088820372e+00 9.18124e-08 1.99039e-06 3 -3.397562579405941e+00 -3.397562594171784e+00 1.47658e-08 2.06306e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 -4.368634711459892e+00 -4.368634723740997e+00 1.22811e-08 5.25427e-08 2 1.563311498903365e+00 1.563311507002038e+00 8.09867e-09 2.52728e-07 3 -4.021875800521383e+00 -4.021875756553165e+00 4.39682e-08 3.41811e-07 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.582688370942182e+00 -1.582688328603989e+00 4.23382e-08 2.56452e-07 2 -3.480503809617153e+00 -3.480503829531432e+00 1.99143e-08 2.44145e-06 3 -4.153790677230790e-01 -4.153791063544072e-01 3.86313e-08 8.57169e-07 ----------------------------------------------------------------------------------------------------- 25 C 1 2.493452333899941e+00 2.493452457823155e+00 1.23923e-07 3.47058e-04 * 2 1.859296184484432e+00 1.859296157517106e+00 2.69673e-08 2.88029e-07 3 2.470220723959586e+00 2.470220391046498e+00 3.32913e-07 3.34809e-04 * ----------------------------------------------------------------------------------------------------- 26 C 1 3.835039970147344e+00 3.835040098421678e+00 1.28274e-07 2.20604e-06 2 -3.716029830779966e+00 -3.716029464052496e+00 3.66727e-07 1.19564e-06 3 7.971450351131651e-01 7.971450653499905e-01 3.02368e-08 3.36141e-04 * ----------------------------------------------------------------------------------------------------- 27 C 1 -9.347076951824118e+00 -9.347076989949672e+00 3.81256e-08 6.04620e-07 2 9.687092994909252e+00 9.687092965457847e+00 2.94514e-08 1.83145e-06 3 4.836781435917183e-01 4.836782049252014e-01 6.13335e-08 2.47551e-07 ----------------------------------------------------------------------------------------------------- 28 C 1 8.914422219072291e+00 8.914422244152640e+00 2.50803e-08 4.86663e-07 2 -1.026505906725354e+01 -1.026505905801764e+01 9.23590e-09 2.41529e-07 3 1.277855967795142e+00 1.277855952269456e+00 1.55257e-08 7.12758e-08 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.978625010281759e+01 -1.978624950940793e+01 5.93410e-07 2.64439e-05 * 2 1.841846684623683e+00 1.841846478433255e+00 2.06190e-07 2.04875e-06 3 -2.897409146077961e+01 -2.897409107950966e+01 3.81270e-07 1.17203e-06 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.130220682489521e+01 -1.130220789779415e+01 1.07290e-06 2.29275e-06 2 -6.655751767141250e+00 -6.655751759014384e+00 8.12687e-09 8.21791e-07 3 -8.767191633317886e+00 -8.767191626328023e+00 6.98986e-09 2.20238e-06 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.229868289635354e+00 -6.229868618475920e+00 3.28841e-07 4.61754e-07 2 3.110573282522463e+00 3.110573287638042e+00 5.11558e-09 9.23800e-07 3 -3.036832063935527e+00 -3.036832080199926e+00 1.62644e-08 2.20529e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.149740420110154e+00 -1.149740433580821e+00 1.34707e-08 3.68546e-07 2 -4.731492746032979e+00 -4.731492766199908e+00 2.01669e-08 2.64136e-07 3 -9.076194797693131e-01 -9.076193911210765e-01 8.86482e-08 7.52499e-07 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.17746e-06 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 = H | a0 = 2.5463924407958984 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.034253901744184e+00 -1.034253918764757e+00 1.70206e-08 2.05363e-07 2 -8.450471017701440e-01 -8.450470764011430e-01 2.53690e-08 2.37268e-07 3 -1.526888175491671e+00 -1.526888203900924e+00 2.84093e-08 2.57734e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 1.770155238871000e+00 1.770153433410875e+00 1.80546e-06 9.19409e-07 2 1.116376206478238e-01 1.116370991775719e-01 5.21470e-07 7.38265e-06 3 -4.514185305463033e+00 -4.514184930410449e+00 3.75053e-07 8.07131e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.232327618716385e+00 -1.232328937325567e+00 1.31861e-06 4.84840e-06 2 -1.126050007219055e+00 -1.126049678516616e+00 3.28702e-07 5.77239e-06 3 1.939141250195860e+00 1.939141222905282e+00 2.72906e-08 3.19102e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 -3.547686161919594e+00 -3.547686394901039e+00 2.32981e-07 5.28409e-07 2 -2.679702559411613e+00 -2.679702402732070e+00 1.56680e-07 3.65780e-05 * 3 -2.336909486185431e+00 -2.336909447964012e+00 3.82214e-08 1.94443e-06 ----------------------------------------------------------------------------------------------------- 5 H 1 3.143078968607829e-01 3.143078071954592e-01 8.96653e-08 4.58901e-07 2 5.671524535073481e-01 5.671524533504622e-01 1.56886e-10 2.70628e-07 3 -6.861646269701227e-01 -6.861647035969693e-01 7.66268e-08 6.34697e-07 ----------------------------------------------------------------------------------------------------- 6 H 1 3.489319586564747e-01 3.489305007303304e-01 1.45793e-06 2.87663e-06 2 -1.473545577035512e+00 -1.473545684972997e+00 1.07937e-07 2.82948e-06 3 5.333382672329842e-01 5.333368517158348e-01 1.41552e-06 1.95698e-05 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.050716077406576e-01 -1.050715807532935e-01 2.69874e-08 7.26737e-07 2 3.791158331478283e-01 3.791158217117799e-01 1.14360e-08 3.65086e-08 3 -3.303899680648130e-01 -3.303899937125658e-01 2.56478e-08 1.03701e-06 ----------------------------------------------------------------------------------------------------- 8 H 1 3.120303440205182e+00 3.120273869430605e+00 2.95708e-05 7.49087e-05 * 2 -3.561577269829616e+00 -3.561574955556080e+00 2.31427e-06 3.25735e-05 * 3 5.821398296254291e-01 5.821453620810572e-01 5.53246e-06 5.87931e-05 * ----------------------------------------------------------------------------------------------------- 9 H 1 1.641148275119400e-01 1.641148788702565e-01 5.13583e-08 2.60492e-07 2 8.972960658513720e-01 8.972959360284406e-01 1.29823e-07 2.39780e-06 3 -3.056878567338279e-01 -3.056879429030951e-01 8.61693e-08 7.35477e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 -3.252554980818667e+00 -3.252555134792765e+00 1.53974e-07 3.14190e-07 2 2.341220736527118e+00 2.341220707314392e+00 2.92127e-08 3.22002e-06 3 -1.333032226278943e+00 -1.333032284685027e+00 5.84061e-08 1.27181e-06 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.195001384143433e+00 -2.195001385404183e+00 1.26075e-09 2.37769e-06 2 2.600374901475929e+00 2.600373756194096e+00 1.14528e-06 2.25387e-06 3 -1.819012526257891e-01 -1.819012546487197e-01 2.02293e-09 2.61046e-06 ----------------------------------------------------------------------------------------------------- 12 H 1 1.505114612878601e+00 1.505114424328176e+00 1.88550e-07 5.63458e-07 2 -1.909928761281701e-01 -1.909927683005272e-01 1.07828e-07 1.78293e-06 3 -1.311797919968250e+00 -1.311798066960263e+00 1.46992e-07 2.28070e-06 ----------------------------------------------------------------------------------------------------- 13 H 1 4.368079954720031e-01 4.368036928520110e-01 4.30262e-06 6.43765e-05 * 2 3.328883054382310e+00 3.328883997335461e+00 9.42953e-07 8.68259e-05 * 3 -4.507064614687441e+00 -4.507061583495875e+00 3.03119e-06 6.39986e-06 ----------------------------------------------------------------------------------------------------- 14 H 1 5.849353688356461e-01 5.849352791745497e-01 8.96611e-08 3.76813e-07 2 9.674849053674327e-01 9.674850070718763e-01 1.01704e-07 3.45104e-06 3 -2.944571432922189e-03 -2.944802949863120e-03 2.31517e-07 5.99866e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 3.798197397610771e+00 3.798196789272909e+00 6.08338e-07 1.77467e-05 2 -3.025116980140427e-01 -3.025155966754021e-01 3.89866e-06 8.63105e-05 * 3 1.785053429492054e+00 1.785053144647065e+00 2.84845e-07 6.99873e-06 ----------------------------------------------------------------------------------------------------- 16 H 1 -2.764310511700536e-01 -2.764292098623882e-01 1.84131e-06 5.27131e-06 2 5.237696753348182e-01 5.237688928729020e-01 7.82462e-07 5.78458e-06 3 -1.955586162124481e+00 -1.955586309667648e+00 1.47543e-07 3.74000e-06 ----------------------------------------------------------------------------------------------------- 17 H 1 -4.566018211500398e-01 -4.566018633961320e-01 4.22461e-08 4.21615e-06 2 -2.250342959169774e+00 -2.250342918131792e+00 4.10380e-08 1.98789e-06 3 3.734949940161069e+00 3.734949889167452e+00 5.09936e-08 1.09386e-07 ----------------------------------------------------------------------------------------------------- 18 H 1 -4.600910420079130e+00 -4.600909296312942e+00 1.12377e-06 1.13060e-05 2 1.940929053742325e+00 1.940930070287140e+00 1.01654e-06 2.10378e-05 3 7.315529798148755e+00 7.315531304798479e+00 1.50665e-06 1.06026e-05 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.126032920974399e+00 -2.126033391566448e+00 4.70592e-07 7.09406e-07 2 1.478435018606335e+00 1.478434961710533e+00 5.68958e-08 6.38390e-07 3 -4.365804898798168e-01 -4.365805217212587e-01 3.18414e-08 2.15503e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 7.780983447306847e-01 7.780983601196393e-01 1.53890e-08 2.31537e-07 2 -1.852252024411228e+00 -1.852251926801702e+00 9.76095e-08 1.32056e-06 3 -1.954436217496991e-01 -1.954436460036874e-01 2.42540e-08 2.43394e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 2.218026923169131e+00 2.218027370438914e+00 4.47270e-07 5.69595e-06 2 1.491174723631093e+00 1.491175609935057e+00 8.86304e-07 1.06183e-05 3 1.116835851862586e+00 1.116835237021135e+00 6.14841e-07 2.14344e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 -7.043713343554905e-01 -7.043784426234657e-01 7.10827e-06 1.01979e-04 * 2 -1.587114196548905e+00 -1.587114134735699e+00 6.18132e-08 1.76678e-06 3 1.111097543537409e+00 1.111086945622207e+00 1.05979e-05 1.60959e-04 * ----------------------------------------------------------------------------------------------------- 23 H 1 -6.373213783629770e-01 -6.373213705775690e-01 7.78541e-09 1.87045e-07 2 1.950650525534144e-01 1.950649474673687e-01 1.05086e-07 1.59668e-06 3 -7.419719814546499e-01 -7.419720282782795e-01 4.68236e-08 1.83812e-06 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.216794163641506e+00 -1.216794195223585e+00 3.15821e-08 4.13799e-07 2 9.286662585938654e-01 9.286663311988808e-01 7.26050e-08 2.65261e-07 3 -3.736436809624131e-01 -3.736437910449293e-01 1.10083e-07 8.11654e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 3.764064146183354e+00 3.764064262415047e+00 1.16232e-07 3.07402e-06 2 -3.074091096748224e+00 -3.074091240442077e+00 1.43694e-07 9.21158e-07 3 -4.621789741685296e-01 -4.621786586220369e-01 3.15546e-07 1.83716e-06 ----------------------------------------------------------------------------------------------------- 26 H 1 -8.182228191548001e-02 -8.182241424215261e-02 1.32327e-07 1.54300e-06 2 1.355695737907616e+00 1.355695748055114e+00 1.01475e-08 1.04146e-06 3 6.070629205063400e-01 6.070629178139930e-01 2.69235e-09 1.82634e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 4.617274176895738e-01 4.617274413427879e-01 2.36532e-08 1.77003e-06 2 1.207125852828348e-01 1.207126175814200e-01 3.22986e-08 9.21758e-08 3 1.103719404005444e+00 1.103719413871975e+00 9.86653e-09 8.62318e-07 ----------------------------------------------------------------------------------------------------- 28 H 1 6.545991370125519e-01 6.545991113230690e-01 2.56895e-08 1.05807e-07 2 -8.770520024509981e-01 -8.770520091696136e-01 6.71862e-09 7.82831e-07 3 8.507172027207302e-02 8.507174132968727e-02 2.10576e-08 7.56544e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 4.069174064801466e-01 4.069193197186423e-01 1.91324e-06 2.04114e-05 2 1.753933317378733e+00 1.753934815137202e+00 1.49776e-06 1.11725e-05 3 1.853535317934892e+00 1.853534363848029e+00 9.54087e-07 5.76026e-06 ----------------------------------------------------------------------------------------------------- 30 H 1 7.889152991921473e-01 7.889152182908032e-01 8.09013e-08 1.42663e-07 2 -7.881884291236826e-02 -7.881599658094846e-02 2.84633e-06 3.80304e-06 3 9.847344220484038e-01 9.847337253974027e-01 6.96651e-07 9.19721e-06 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.315175376514616e-01 -1.315178205034677e-01 2.82852e-07 8.90906e-07 2 -2.962443352422692e-01 -2.962427297230456e-01 1.60552e-06 4.07762e-06 3 -6.562697731494400e-01 -6.562691435392617e-01 6.29610e-07 5.06995e-06 ----------------------------------------------------------------------------------------------------- 32 H 1 4.834811530234638e-01 4.834809573822283e-01 1.95641e-07 1.54754e-05 2 -7.862044470462843e-01 -7.862045437483044e-01 9.67020e-08 1.02362e-06 3 -8.935690076320285e-01 -8.935686115769965e-01 3.96055e-07 1.88504e-05 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 7.86188e-05 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 = O | a0 = 2.6753616333007812 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.599128119223265e+00 -1.599127286450307e+00 8.32773e-07 2.40685e-06 2 -1.141309538344101e+00 -1.141309772788627e+00 2.34445e-07 4.61238e-06 3 -2.830349108837620e+00 -2.830350141607622e+00 1.03277e-06 7.03319e-03 * ----------------------------------------------------------------------------------------------------- 2 O 1 -5.231858778364951e+00 -5.231859166562520e+00 3.88198e-07 7.16083e-06 2 -1.688684063568031e-01 -1.688681362351535e-01 2.70122e-07 6.45064e-06 3 -1.441588684717872e+00 -1.441588889518727e+00 2.04801e-07 3.14047e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 6.582048303690513e+00 6.582047940817931e+00 3.62873e-07 6.16539e-06 2 -1.021328495916701e+01 -1.021328648558698e+01 1.52642e-06 8.42640e-06 3 1.268305387763344e+01 1.268305392256655e+01 4.49331e-08 4.04175e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -9.241380472613789e+00 -9.241380165110630e+00 3.07503e-07 8.54512e-06 2 -3.125149423937394e+00 -3.125149563001134e+00 1.39064e-07 5.93508e-06 3 -6.189036532429689e+00 -6.189036170313779e+00 3.62116e-07 5.25314e-02 * ----------------------------------------------------------------------------------------------------- 5 O 1 9.239745818738065e+00 9.239745336515586e+00 4.82222e-07 1.49807e-06 2 -4.182671866669200e+00 -4.182672015087545e+00 1.48418e-07 1.56520e-06 3 -9.249005019430822e+00 -9.249005291411343e+00 2.71981e-07 1.67097e-06 ----------------------------------------------------------------------------------------------------- 6 O 1 -1.171190016610826e-01 -1.171194373517336e-01 4.35691e-07 3.70201e-05 2 -1.167131634017070e+01 -1.167131642586959e+01 8.56989e-08 3.63608e-06 3 4.830423842914408e+00 4.830423829871322e+00 1.30431e-08 1.34091e-06 ----------------------------------------------------------------------------------------------------- 7 O 1 -2.017699558888091e-01 -2.017712857084621e-01 1.32982e-06 1.83795e-06 2 5.845235631378082e+00 5.845238508922037e+00 2.87754e-06 2.82688e-05 3 -6.897938376202765e+00 -6.897936864141017e+00 1.51206e-06 2.04914e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 1.186792115088809e+00 1.186791702367037e+00 4.12722e-07 6.81669e-06 2 5.686193226834543e+00 5.686193202413133e+00 2.44214e-08 2.03627e-06 3 1.271443598997783e+01 1.271443687306680e+01 8.83089e-07 3.56700e-06 ----------------------------------------------------------------------------------------------------- 9 O 1 -3.656226177328317e+00 -3.656226240841203e+00 6.35129e-08 2.28898e-06 2 1.056590943622761e+00 1.056591125187851e+00 1.81565e-07 3.44087e-05 3 -5.737802200793453e+00 -5.737803407948878e+00 1.20716e-06 6.35100e-06 ----------------------------------------------------------------------------------------------------- 10 O 1 -3.845082925428450e+00 -3.845085266304038e+00 2.34088e-06 2.26183e-05 2 2.145158314259848e+00 2.145157322743978e+00 9.91516e-07 2.99791e-06 3 -5.782555771342253e+00 -5.782556713196161e+00 9.41854e-07 1.54281e-06 ----------------------------------------------------------------------------------------------------- 11 O 1 -9.744117139686770e+00 -9.744117858470462e+00 7.18784e-07 5.60562e-06 2 1.245277080027767e+01 1.245277206991510e+01 1.26964e-06 4.62507e-06 3 -3.134884108356737e+00 -3.134884257500755e+00 1.49144e-07 4.34781e-06 ----------------------------------------------------------------------------------------------------- 12 O 1 1.048148950615064e+01 1.048148923524358e+01 2.70907e-07 1.68339e-06 2 -1.125167715208239e+01 -1.125167738807509e+01 2.35993e-07 6.66652e-07 3 -3.879235823019266e+00 -3.879236375374870e+00 5.52356e-07 2.16219e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 1.087791268907075e+01 1.087791401093528e+01 1.32186e-06 4.05448e-06 2 1.189002535791625e+01 1.189002645992039e+01 1.10200e-06 6.73626e-06 3 -3.971089255459870e+00 -3.971089934195550e+00 6.78736e-07 4.73371e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -4.401499740475585e+00 -4.401496017161842e+00 3.72331e-06 2.56705e-06 2 -1.211189795095222e+01 -1.211189800040748e+01 4.94553e-08 2.76290e-06 3 -2.069040476609762e+00 -2.069040748939000e+00 2.72329e-07 1.01723e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 2.993570996592928e+00 2.993569724899614e+00 1.27169e-06 5.92085e-06 2 8.828696327838184e+00 8.828697639903398e+00 1.31207e-06 2.14644e-05 3 9.745804882451123e+00 9.745803471927589e+00 1.41052e-06 2.00034e-05 ----------------------------------------------------------------------------------------------------- 16 O 1 5.199616183554583e-01 5.199616845845381e-01 6.62291e-08 7.34769e-06 2 8.768473978640895e+00 8.768473850575830e+00 1.28065e-07 9.03923e-06 3 3.432571561875937e+00 3.432574522134572e+00 2.96026e-06 3.82139e-05 ----------------------------------------------------------------------------------------------------- 17 O 1 1.162425128850666e+00 1.162425014634994e+00 1.14216e-07 8.60699e-06 2 -8.631640203569839e+00 -8.631636690288294e+00 3.51328e-06 1.75585e-05 3 -1.152922554267487e+00 -1.152919704836732e+00 2.84943e-06 6.13032e-05 ----------------------------------------------------------------------------------------------------- 18 O 1 6.362607084008934e+00 6.362603765934488e+00 3.31807e-06 8.50407e-05 * 2 -7.399559559223181e-01 -7.399584436117427e-01 2.48769e-06 1.30032e-04 * 3 -3.247025180647324e+00 -3.247019760113421e+00 5.42053e-06 1.11123e-04 * ----------------------------------------------------------------------------------------------------- 19 O 1 4.873998861599495e+00 4.873997704295617e+00 1.15730e-06 2.31948e-06 2 7.549505859540271e+00 7.549500449301033e+00 5.41024e-06 6.94062e-05 * 3 -4.786535341622480e-01 -4.786592379875403e-01 5.70383e-06 2.46545e-05 ----------------------------------------------------------------------------------------------------- 20 O 1 4.659721853880193e+00 4.659724539801098e+00 2.68592e-06 5.64641e-05 2 3.113592334289757e+00 3.113592830670741e+00 4.96381e-07 1.82695e-05 3 1.577930496018311e+00 1.577914520378257e+00 1.59756e-05 7.89164e-05 * ----------------------------------------------------------------------------------------------------- 21 O 1 -9.727130635345141e+00 -9.727130571291765e+00 6.40534e-08 4.18837e-06 2 -9.203791658906092e-01 -9.203783070227090e-01 8.58868e-07 9.24771e-06 3 -9.335609957819697e+00 -9.335608152800512e+00 1.80502e-06 1.75273e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 -3.154747412848879e+00 -3.154746759233141e+00 6.53616e-07 7.76510e-06 2 -1.910518639093415e+00 -1.910519331833368e+00 6.92740e-07 7.51842e-06 3 -6.445023210098299e+00 -6.445021292111542e+00 1.91799e-06 1.14210e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 4.106854231529131e+00 4.106856162945345e+00 1.93142e-06 8.11856e-06 2 -2.886205269702124e+00 -2.886207026493751e+00 1.75679e-06 3.14222e-06 3 2.503098613501055e+00 2.503096783026670e+00 1.83047e-06 1.74523e-06 ----------------------------------------------------------------------------------------------------- 24 O 1 -6.912344372394558e+00 -6.912345264204729e+00 8.91810e-07 3.57812e-05 2 -3.354878845451402e+00 -3.354880150446486e+00 1.30500e-06 2.83601e-06 3 4.666212730068728e+00 4.666214537246636e+00 1.80718e-06 4.39806e-05 ----------------------------------------------------------------------------------------------------- 25 O 1 -9.025627551383257e+00 -9.025629649380578e+00 2.09800e-06 6.24217e-06 2 9.178564051576677e+00 9.178563605714624e+00 4.45862e-07 3.57870e-06 3 5.508874051285388e+00 5.508873718874176e+00 3.32411e-07 6.57861e-06 ----------------------------------------------------------------------------------------------------- 26 O 1 7.157983904350215e+00 7.157984662029970e+00 7.57680e-07 2.78426e-05 2 8.889453007992218e+00 8.889453930582015e+00 9.22590e-07 1.37022e-05 3 1.319359582459264e+01 1.319359546045655e+01 3.64136e-07 3.69123e-06 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.946617868569626e-01 -1.946598516561165e-01 1.93520e-06 4.02782e-05 2 -7.495741568990852e+00 -7.495737733263022e+00 3.83573e-06 1.43279e-05 3 5.980612091670800e+00 5.980610302503486e+00 1.78917e-06 1.66975e-05 ----------------------------------------------------------------------------------------------------- 28 O 1 -2.601590748919671e+00 -2.601591621502930e+00 8.72583e-07 1.59108e-06 2 3.951038161916563e+00 3.951037945368546e+00 2.16548e-07 1.58170e-06 3 4.711456044587807e+00 4.711455451360336e+00 5.93227e-07 4.34541e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 -3.854575996453311e+00 -3.854565453916138e+00 1.05425e-05 1.68233e-05 2 -4.763470332322268e+00 -4.763469349419937e+00 9.82902e-07 1.71155e-05 3 1.076853125366335e+00 1.076853622432977e+00 4.97067e-07 7.08339e-05 * ----------------------------------------------------------------------------------------------------- 30 O 1 1.131148838153574e+01 1.131148672993863e+01 1.65160e-06 1.77271e-05 2 -7.637592417143754e+00 -7.637592575003794e+00 1.57860e-07 5.91421e-06 3 -8.386515483412575e+00 -8.386515628406066e+00 1.44993e-07 2.39268e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 1.835253440460930e+00 1.835251402271460e+00 2.03819e-06 1.26268e-06 2 -1.584014455522282e-01 -1.583984352347803e-01 3.01032e-06 6.53026e-06 3 1.864527476730309e+00 1.864531682280699e+00 4.20555e-06 1.60214e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 -9.842993119029655e+00 -9.842993783120743e+00 6.64091e-07 3.27437e-06 2 3.009661485234898e+00 3.009660294605218e+00 1.19063e-06 3.21040e-05 3 -4.261175331066406e+00 -4.261175068473654e+00 2.62593e-07 1.27346e-05 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.90047e-05 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 = C H O | a0 = 2.9248763286372776 | (Configuration in file "config-CHO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 2.104409560236867e+00 2.113187468189861e+00 8.77791e-03 7.91464e-02 2 4.986917291559497e-01 4.971464879364398e-01 1.54524e-03 1.46622e-02 3 1.793981646553538e+00 1.809219451886958e+00 1.52378e-02 3.85760e-02 ----------------------------------------------------------------------------------------------------- 2 H 1 -9.289982149475823e-01 -8.994171143379940e-01 2.95811e-02 8.00878e-03 2 -2.214176981573841e+00 -2.198404729550623e+00 1.57723e-02 6.89022e-03 3 1.990316791476385e+00 1.992878087427053e+00 2.56130e-03 3.81550e-01 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.790388896880796e+00 -1.783714974548112e+00 6.67392e-03 3.32973e-02 2 5.520473501354799e+00 5.542449570496452e+00 2.19761e-02 9.91223e-03 3 -3.107798044215215e+00 -3.122444318619690e+00 1.46463e-02 1.07582e-01 ----------------------------------------------------------------------------------------------------- 4 C 1 4.622275380785967e-01 4.559365664628864e-01 6.29097e-03 7.71422e-02 2 -5.657102815884888e+00 -5.664894765024925e+00 7.79195e-03 6.40305e-01 * 3 4.667681738924704e+00 4.664874949217034e+00 2.80679e-03 5.07122e-02 ----------------------------------------------------------------------------------------------------- 5 O 1 -2.483248918254528e+00 -2.495070741360552e+00 1.18218e-02 2.00048e-02 2 5.705011189352143e-01 5.887202203925255e-01 1.82191e-02 6.65058e-02 3 3.600573013056768e+00 3.613558447584017e+00 1.29854e-02 1.85002e-02 ----------------------------------------------------------------------------------------------------- 6 O 1 -2.974860891862367e-01 -2.937261140893116e-01 3.75998e-03 2.58709e-02 2 -2.772839647977383e-01 -2.877709266857444e-01 1.04870e-02 4.74339e-03 3 9.068756980875640e-01 9.472850391652883e-01 4.04093e-02 8.63502e-03 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.583387745804993e+00 -1.570373059287876e+00 1.30147e-02 8.85861e-02 2 8.215056770799952e-01 8.092249567905377e-01 1.22807e-02 1.04974e+00 * 3 1.733908512677938e+00 1.739646822559212e+00 5.73831e-03 4.49130e-02 ----------------------------------------------------------------------------------------------------- 8 H 1 2.264118159598174e-01 1.883142359879590e-01 3.80976e-02 7.27838e-02 2 5.718949745768702e-01 5.623741476838234e-01 9.52083e-03 1.02256e-01 3 -3.807916798394976e+00 -3.878214270438616e+00 7.02975e-02 9.35017e-02 ----------------------------------------------------------------------------------------------------- 9 O 1 4.047836910033342e-01 4.255580147978774e-01 2.07743e-02 9.99165e-03 2 3.055114514446896e+00 3.048552797437368e+00 6.56172e-03 5.91644e-02 3 2.015295572422184e+00 2.023290179595616e+00 7.99461e-03 1.26605e+00 * ----------------------------------------------------------------------------------------------------- 10 H 1 -2.643128725023486e-01 -2.656101742055947e-01 1.29730e-03 4.91421e-02 2 -1.991460889351992e+00 -2.080487991986778e+00 8.90271e-02 4.97697e-03 3 9.503671818981427e-01 9.539035836682056e-01 3.53640e-03 3.11922e-02 ----------------------------------------------------------------------------------------------------- 11 O 1 1.255724947142089e+00 1.282157221446830e+00 2.64323e-02 2.77350e-01 2 8.799725348695094e-01 8.215337679230283e-01 5.84388e-02 1.07765e-01 3 2.163473370179471e+00 2.102555561075695e+00 6.09178e-02 5.09418e-02 ----------------------------------------------------------------------------------------------------- 12 C 1 2.764633539758374e-01 2.849797331922665e-01 8.51638e-03 9.45577e-03 2 -4.105221304617352e+00 -4.105222923210519e+00 1.61859e-06 4.64080e-03 3 1.028365218536425e+00 1.060249707963318e+00 3.18845e-02 3.05411e-03 ----------------------------------------------------------------------------------------------------- 13 O 1 -3.722454849978747e-01 -3.824576918917194e-01 1.02122e-02 1.02747e-01 2 5.535811334963139e-02 4.800237500686727e-02 7.35574e-03 4.34104e-03 3 1.422537641494151e+00 1.449277881487687e+00 2.67402e-02 2.37172e-02 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.940425904802670e+00 -1.945220508941660e+00 4.79460e-03 4.23549e-03 2 2.553782163405698e-01 2.717162410207256e-01 1.63380e-02 2.62009e-01 3 1.507711880659313e+00 1.517945601357260e+00 1.02337e-02 1.87936e-03 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.543321590889400e+00 -1.560952927974561e+00 1.76313e-02 1.85138e-02 2 -1.202156260464269e+00 -1.201820629103915e+00 3.35631e-04 2.30310e-03 3 2.321534024141645e+00 2.310351011824749e+00 1.11830e-02 7.11462e-03 ----------------------------------------------------------------------------------------------------- 16 C 1 2.797729523937881e+00 2.786495681209472e+00 1.12338e-02 1.03573e-02 2 6.577879114486904e-01 7.630941713272934e-01 1.05306e-01 4.58691e-02 3 4.271868270539262e+00 4.248727343018222e+00 2.31409e-02 4.23772e-02 ----------------------------------------------------------------------------------------------------- 17 O 1 2.162958719689902e+00 2.153164322259525e+00 9.79440e-03 3.10201e-02 2 4.597821403054864e+00 4.604334733812162e+00 6.51333e-03 2.63345e-02 3 -4.670627283605391e+00 -4.626028476899786e+00 4.45988e-02 1.98416e-01 ----------------------------------------------------------------------------------------------------- 18 H 1 3.607068110707077e-01 3.433049547242145e-01 1.74019e-02 7.93866e-02 2 -1.088040819770821e+00 -1.072759193812822e+00 1.52816e-02 7.19761e-02 3 1.294805366320618e+00 1.297802909698223e+00 2.99754e-03 8.38860e-01 * ----------------------------------------------------------------------------------------------------- 19 C 1 -7.514291565728372e-01 -7.390602466698331e-01 1.23689e-02 3.32925e-01 2 4.761413672075608e+00 4.779182581930642e+00 1.77689e-02 1.33798e+00 * 3 -1.903334148526650e+00 -1.906863181217409e+00 3.52903e-03 1.99917e-02 ----------------------------------------------------------------------------------------------------- 20 O 1 3.690644375285670e+00 3.652301636421851e+00 3.83427e-02 5.66879e-01 2 -2.092198992288653e+00 -2.055661492807585e+00 3.65375e-02 4.85350e-01 3 3.229908722227592e-01 2.566219838197482e-01 6.63689e-02 1.85424e-01 ----------------------------------------------------------------------------------------------------- 21 O 1 2.168191164329344e+00 2.169306095201282e+00 1.11493e-03 1.46244e-01 2 2.587498550214806e+00 2.601428371833006e+00 1.39298e-02 4.09844e-02 3 -1.078229573394036e+00 -1.013747807531417e+00 6.44818e-02 1.99465e-01 ----------------------------------------------------------------------------------------------------- 22 C 1 -4.833829636938309e+00 -4.831524761397358e+00 2.30488e-03 1.61161e-02 2 -1.451138251160359e+00 -1.472112954172894e+00 2.09747e-02 8.44524e-01 * 3 2.470829414642937e+00 2.472573543805224e+00 1.74413e-03 2.32141e-01 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.519581265302939e+00 -2.501699632101925e+00 1.78816e-02 1.08392e-01 2 4.501221677363230e+00 4.493872812923132e+00 7.34886e-03 3.78544e-01 3 -7.838183623980941e-01 -7.783558655950394e-01 5.46250e-03 1.08011e-02 ----------------------------------------------------------------------------------------------------- 24 C 1 2.859144649501786e+00 2.858593470793641e+00 5.51179e-04 1.57691e-01 2 -3.822474837169087e+00 -3.812133536461108e+00 1.03413e-02 1.07095e-01 3 -1.803943677447824e+00 -1.802215462431603e+00 1.72822e-03 1.08691e-01 ----------------------------------------------------------------------------------------------------- 25 C 1 1.835558405971714e+00 1.826060894814689e+00 9.49751e-03 1.34108e-01 2 1.808801693233719e+00 1.864631564277252e+00 5.58299e-02 4.64370e-01 3 -5.289037230859901e+00 -5.324567383390928e+00 3.55302e-02 3.33881e-01 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.858720830339797e+00 -1.904228825900200e+00 4.55080e-02 8.30959e-02 2 -5.371029236304296e-01 -5.541323942427930e-01 1.70295e-02 9.06181e-02 3 -5.699217426209094e+00 -5.714141430633799e+00 1.49240e-02 9.48883e-02 ----------------------------------------------------------------------------------------------------- 27 C 1 1.620549112429720e+00 1.598361389670551e+00 2.21877e-02 3.54522e-01 2 2.103320309489287e+00 2.119065150449547e+00 1.57448e-02 3.39025e-01 3 -1.567194254165467e-01 -1.591389159307209e-01 2.41949e-03 2.48311e-01 ----------------------------------------------------------------------------------------------------- 28 H 1 1.304144377112914e+00 1.317523786881784e+00 1.33794e-02 6.94203e-02 2 -1.243797321705242e+00 -1.240025410706093e+00 3.77191e-03 1.71657e-01 3 -1.607683880211101e-01 -1.319851797464306e-01 2.87832e-02 1.37685e-01 ----------------------------------------------------------------------------------------------------- 29 O 1 3.961456730979211e+00 3.928882333669523e+00 3.25744e-02 7.84716e-02 2 -3.030731672845083e+00 -3.031317048907801e+00 5.85376e-04 4.27657e-02 3 -1.188477970476500e+00 -1.174114206333979e+00 1.43638e-02 3.14431e-02 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.825874981281208e+00 -2.848386028362528e+00 2.25110e-02 2.32610e-02 2 1.862867346944938e-01 1.377179118413839e-01 4.85688e-02 3.66089e-02 3 -3.552196178569143e+00 -3.520962025571249e+00 3.12342e-02 1.62528e-02 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.940455031776232e-01 -4.931798136688240e-01 8.65690e-04 1.42203e-02 2 -1.684454152598396e+00 -1.671990333888334e+00 1.24638e-02 7.29346e-03 3 -1.287891181363728e+00 -1.287533507202552e+00 3.57674e-04 3.00332e-03 ----------------------------------------------------------------------------------------------------- 32 H 1 -3.003807684826250e+00 -3.015416216353767e+00 1.16085e-02 5.70663e-01 2 -3.035701143825979e+00 -3.040309496888548e+00 4.60835e-03 1.23046e-02 3 2.685947506439725e-02 3.251204666588391e-02 5.65257e-03 2.43200e-02 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 3.52669e-01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.52669e-01 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.52669e-01 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.