!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 Supported species : C H N 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 = 3.1365561485290527 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.182334481953245e+00 3.182335009618599e+00 5.27665e-07 4.66189e-06 2 4.962599259376875e+00 4.962598993305106e+00 2.66072e-07 6.47907e-07 3 5.579717896678540e+00 5.579717901323944e+00 4.64540e-09 1.59679e-03 * ----------------------------------------------------------------------------------------------------- 2 C 1 2.278024653399738e+00 2.278024544201267e+00 1.09198e-07 4.69235e-05 2 -5.019465838224516e+00 -5.019465785907884e+00 5.23166e-08 1.54534e-05 3 1.643410843435717e+00 1.643414102662046e+00 3.25923e-06 2.17082e-05 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.791228939870472e+00 -2.791218778317468e+00 1.01616e-05 2.42941e-04 * 2 3.308570449360298e+00 3.308570152741061e+00 2.96619e-07 8.29350e-06 3 7.148098518489060e-01 7.148129765945680e-01 3.12475e-06 5.80217e-05 ----------------------------------------------------------------------------------------------------- 4 C 1 1.469381316266600e+00 1.469381297172288e+00 1.90943e-08 4.11103e-03 * 2 -4.184657324966160e+00 -4.184657352453026e+00 2.74869e-08 1.31083e-06 3 -3.492945149818756e+00 -3.492945012756194e+00 1.37063e-07 2.93791e-07 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.650191469309497e+00 -1.650193377249139e+00 1.90794e-06 3.47926e-05 2 6.085484254640451e+00 6.085485445495774e+00 1.19086e-06 1.13394e-05 3 1.448362001146754e+00 1.448364529437136e+00 2.52829e-06 2.94773e-05 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.252294771190645e+00 -2.252294566184199e+00 2.05006e-07 6.31124e-06 2 -3.077477898687958e+00 -3.077477979594039e+00 8.09061e-08 5.43886e-07 3 2.323522509391379e+00 2.323522608498947e+00 9.91076e-08 8.51262e-06 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.966847821377521e+00 -4.966847848522877e+00 2.71454e-08 7.71272e-07 2 8.437400204142815e+00 8.437400162110396e+00 4.20324e-08 2.51642e-07 3 5.860631687143934e+00 5.860631718101159e+00 3.09572e-08 1.39721e-06 ----------------------------------------------------------------------------------------------------- 8 C 1 5.974604987325390e+00 5.974604327298157e+00 6.60027e-07 5.70122e-06 2 4.144574581693959e+00 4.144575396912286e+00 8.15218e-07 7.31781e-06 3 1.858821173425592e+00 1.858821414932363e+00 2.41507e-07 3.18690e-06 ----------------------------------------------------------------------------------------------------- 9 C 1 2.759401099242799e+00 2.759400891014697e+00 2.08228e-07 7.80578e-07 2 4.109138711103434e+00 4.109138795126659e+00 8.40232e-08 1.14380e-06 3 6.142291093700149e+00 6.142291112587566e+00 1.88874e-08 5.59693e-07 ----------------------------------------------------------------------------------------------------- 10 C 1 7.375705832708349e-01 7.375706388159899e-01 5.55452e-08 1.98613e-06 2 -4.106253813905866e+00 -4.106253813390273e+00 5.15593e-10 1.09750e-06 3 4.512709218661842e+00 4.512708830212997e+00 3.88449e-07 2.76584e-05 ----------------------------------------------------------------------------------------------------- 11 C 1 -2.818700743602061e+00 -2.818701462841609e+00 7.19240e-07 1.07637e-05 2 1.513929918988527e+00 1.513926628893742e+00 3.29009e-06 1.04796e-04 * 3 -1.872301654320579e+00 -1.872292515658162e+00 9.13866e-06 1.08157e-05 ----------------------------------------------------------------------------------------------------- 12 C 1 1.811386874148416e+00 1.811386419403355e+00 4.54745e-07 6.22228e-07 2 -5.323068502923171e+00 -5.323068631031173e+00 1.28108e-07 1.92804e-06 3 -1.778639702207350e+00 -1.778640220027999e+00 5.17821e-07 1.26229e-06 ----------------------------------------------------------------------------------------------------- 13 C 1 4.075238793612390e+00 4.075237879700413e+00 9.13912e-07 3.56151e-06 2 5.376635181557635e+00 5.376635012561006e+00 1.68997e-07 5.44997e-06 3 7.256327484735131e+00 7.256326901188374e+00 5.83547e-07 5.45690e-06 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.914087708574941e+00 -1.914087473113828e+00 2.35461e-07 3.60782e-06 2 -4.069730298666231e+00 -4.069730019958864e+00 2.78707e-07 2.88953e-06 3 1.427624664479827e+00 1.427624428915486e+00 2.35564e-07 1.45046e-05 ----------------------------------------------------------------------------------------------------- 15 C 1 -7.716179681081424e+00 -7.716179918933528e+00 2.37852e-07 3.93092e-04 * 2 3.367660296402174e+00 3.367656950294219e+00 3.34611e-06 3.84669e-05 3 -1.603478267321813e+00 -1.603479330131398e+00 1.06281e-06 1.89709e-05 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.715699873317301e+00 -4.715699734558571e+00 1.38759e-07 2.46662e-06 2 -5.869014070221284e+00 -5.869014057937173e+00 1.22841e-08 4.93976e-07 3 -2.640005249513214e+00 -2.640005161047841e+00 8.84654e-08 1.75704e-06 ----------------------------------------------------------------------------------------------------- 17 C 1 6.850067450441270e+00 6.850059436212526e+00 8.01423e-06 1.47720e-04 * 2 4.351629526202839e+00 4.351630632906452e+00 1.10670e-06 5.46861e-06 3 2.289558324276640e+00 2.289561778558948e+00 3.45428e-06 1.53566e-05 ----------------------------------------------------------------------------------------------------- 18 C 1 -5.038880912801651e+00 -5.038880329672588e+00 5.83129e-07 1.44774e-06 2 -5.392428715643022e+00 -5.392425427833136e+00 3.28781e-06 1.08363e-05 3 -2.393007961958670e-01 -2.392980721531622e-01 2.72404e-06 2.01337e-05 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.916600021855299e+00 -1.916603905045333e+00 3.88319e-06 2.75213e-04 * 2 6.457107940742617e+00 6.457109377126063e+00 1.43638e-06 1.03874e-05 3 -2.431127740831842e+00 -2.430984573299609e+00 1.43168e-04 2.35530e-04 * ----------------------------------------------------------------------------------------------------- 20 C 1 2.737758871200502e+00 2.737758279332400e+00 5.91868e-07 8.02915e-06 2 -3.951891714773321e+00 -3.951889848889519e+00 1.86588e-06 8.64433e-06 3 -3.740439639656472e+00 -3.740440586656988e+00 9.47001e-07 9.52101e-06 ----------------------------------------------------------------------------------------------------- 21 C 1 5.833657627283204e+00 5.833723370472155e+00 6.57432e-05 2.11890e-04 * 2 1.260859714612839e+00 1.260859766507180e+00 5.18943e-08 3.04366e-05 3 -1.147927317302310e+00 -1.147931330246185e+00 4.01294e-06 9.92647e-01 * ----------------------------------------------------------------------------------------------------- 22 C 1 -3.478618495799087e+00 -3.478619282735826e+00 7.86937e-07 9.74043e-06 2 -8.399275611134591e+00 -8.399276042396506e+00 4.31262e-07 1.09340e-05 3 -3.385279159922411e+00 -3.385280012600765e+00 8.52678e-07 1.40071e-05 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.901217477611876e+00 -1.901217579338445e+00 1.01727e-07 2.15568e-06 2 1.638236324079770e+00 1.638236385521502e+00 6.14417e-08 1.11555e-06 3 -4.811913358161942e+00 -4.811913513646142e+00 1.55484e-07 1.96683e-05 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.147631105881319e+00 -3.147629072145748e+00 2.03374e-06 5.39694e-05 2 -2.655847235333108e+00 -2.655847928706778e+00 6.93374e-07 1.19576e-05 3 -1.463467397808764e+00 -1.463466280684621e+00 1.11712e-06 2.53094e-05 ----------------------------------------------------------------------------------------------------- 25 C 1 4.385606248643720e+00 4.385606177361006e+00 7.12827e-08 5.94184e-07 2 4.962608651954706e+00 4.962608205626134e+00 4.46329e-07 1.44868e-06 3 -1.296614991506729e+00 -1.296615110783834e+00 1.19277e-07 1.27310e-03 * ----------------------------------------------------------------------------------------------------- 26 C 1 3.130554669263482e+00 3.130554658546270e+00 1.07172e-08 3.13158e-06 2 -4.312674165386611e+00 -4.312677753106130e+00 3.58772e-06 2.68494e-05 3 4.117223583805518e+00 4.117219604253342e+00 3.97955e-06 7.24806e-02 * ----------------------------------------------------------------------------------------------------- 27 C 1 -7.777900873035031e-01 -7.777881261289609e-01 1.96117e-06 2.41771e-05 2 8.553207429849193e+00 8.553208533630267e+00 1.10378e-06 5.04575e-05 3 -2.188150634473040e+00 -2.188153001231693e+00 2.36676e-06 1.37535e-05 ----------------------------------------------------------------------------------------------------- 28 C 1 6.209547891109858e+00 6.209547989619850e+00 9.85100e-08 1.29016e-06 2 -7.449349204595477e+00 -7.449349214391014e+00 9.79554e-09 1.01554e-06 3 -2.954140483941971e+00 -2.954140475299547e+00 8.64242e-09 1.69946e-06 ----------------------------------------------------------------------------------------------------- 29 C 1 5.139081239995081e+00 5.139078946914324e+00 2.29308e-06 8.35730e-06 2 2.099562184366087e+00 2.099562788444928e+00 6.04079e-07 5.01618e-06 3 -1.431951921164062e+00 -1.431951509894282e+00 4.11270e-07 7.00142e-07 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.709796261471337e+00 -1.709816333866019e+00 2.00724e-05 3.57792e-05 2 -6.742678472915255e+00 -6.742678040062826e+00 4.32852e-07 2.68194e-05 3 -1.182925282760295e+00 -1.182926250147344e+00 9.67387e-07 1.09980e-04 * ----------------------------------------------------------------------------------------------------- 31 C 1 -6.694479707595985e+00 -6.694480550291146e+00 8.42695e-07 4.81713e-06 2 5.265216656675038e+00 5.265216294791568e+00 3.61883e-07 9.64931e-06 3 -4.619428897741984e+00 -4.619428900837939e+00 3.09596e-09 3.50647e-06 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.083971708512605e+00 -3.083966799928794e+00 4.90858e-06 1.50972e-04 * 2 -5.340608418372685e+00 -5.340608976582098e+00 5.58209e-07 1.84508e-06 3 -2.894972688080528e+00 -2.894968567383873e+00 4.12070e-06 1.70636e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.17395e-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 = H | a0 = 2.3689775466918945 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -8.151234922873221e-01 -8.151235005849021e-01 8.29758e-09 3.84167e-08 2 -1.149263093205024e+00 -1.149263075686898e+00 1.75181e-08 1.15591e-07 3 -1.108205948420794e+00 -1.108205918637160e+00 2.97836e-08 3.20853e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 -9.329935813002848e-01 -9.329938166586612e-01 2.35358e-07 6.98390e-07 2 -1.042862219298924e+00 -1.042862244226913e+00 2.49280e-08 1.41768e-06 3 -1.672605693431656e+00 -1.672605623746208e+00 6.96854e-08 4.03210e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.397688290229263e+00 -4.397688285783237e+00 4.44603e-09 3.44035e-07 2 1.548712242800887e+00 1.548712213004072e+00 2.97968e-08 2.06832e-07 3 2.178636121641199e+00 2.178636221666137e+00 1.00025e-07 1.66842e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 1.938081408724712e+00 1.938081385886740e+00 2.28380e-08 1.06400e-06 2 -5.612911100428005e+00 -5.612911407194542e+00 3.06767e-07 5.27986e-06 3 -6.525186390861816e-01 -6.525187916894568e-01 1.52603e-07 4.64321e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 4.701095689843229e-01 4.701095734218868e-01 4.43756e-09 5.92711e-07 2 9.452806069977682e-02 9.452816494267333e-02 1.04243e-07 1.68113e-05 * 3 1.071090494200375e-01 1.071089708224004e-01 7.85976e-08 5.40521e-07 ----------------------------------------------------------------------------------------------------- 6 H 1 7.702919736965159e-02 7.702931772731410e-02 1.20358e-07 1.49311e-06 2 1.251413164906481e+00 1.251413154911916e+00 9.99456e-09 7.90924e-07 3 5.354353699263856e-01 5.354353094426787e-01 6.04837e-08 1.73044e-06 ----------------------------------------------------------------------------------------------------- 7 H 1 -6.313704271075260e+00 -6.313704308311190e+00 3.72359e-08 6.33015e-07 2 -5.040948085007865e+00 -5.040948033583169e+00 5.14247e-08 8.90372e-07 3 3.967992147872979e+00 3.967992116911450e+00 3.09615e-08 6.62567e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.128804808142867e+00 -1.128804946459251e+00 1.38316e-07 1.24943e-06 2 -9.975654887779858e-01 -9.975655536811272e-01 6.49031e-08 1.71103e-03 * 3 -2.294500168968928e+00 -2.294500930657223e+00 7.61688e-07 3.56368e-05 * ----------------------------------------------------------------------------------------------------- 9 H 1 -2.068934003724608e+00 -2.068934043043654e+00 3.93190e-08 2.66581e-07 2 3.981383659183012e-01 3.981383581821062e-01 7.73619e-09 3.82836e-08 3 -7.105578160864302e-01 -7.105578230526690e-01 6.96624e-09 1.89036e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.049777274831691e+01 -1.049777276750403e+01 1.91871e-08 5.18580e-07 2 4.417141719269615e+00 4.417141627937704e+00 9.13319e-08 2.94634e-06 3 1.854818730935907e+00 1.854818557725437e+00 1.73210e-07 3.99940e-08 ----------------------------------------------------------------------------------------------------- 11 H 1 5.641315694575945e+00 5.641316649624445e+00 9.55048e-07 6.51069e-06 * 2 6.359343933324865e+00 6.359345561104207e+00 1.62778e-06 8.15406e-06 * 3 -7.028130821755487e-01 -7.028129755057813e-01 1.06670e-07 9.04009e-07 ----------------------------------------------------------------------------------------------------- 12 H 1 6.179864556236991e+00 6.179864192849688e+00 3.63387e-07 2.20472e-06 2 -2.233570742922605e+00 -2.233570738222177e+00 4.70043e-09 6.24097e-07 3 -6.143330086462109e+00 -6.143330638591730e+00 5.52130e-07 7.68538e-06 * ----------------------------------------------------------------------------------------------------- 13 H 1 3.891496131424470e+00 3.891496200846696e+00 6.94222e-08 1.19034e-05 * 2 8.965625705712937e-01 8.965625656646278e-01 4.90667e-09 2.31653e-07 3 -1.444310111554851e+00 -1.444310117174998e+00 5.62015e-09 2.03100e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.365529622512420e+00 -1.365529604991387e+00 1.75210e-08 7.05051e-08 2 -1.669300577023120e+00 -1.669300597979777e+00 2.09567e-08 3.40363e-08 3 -5.479893448054514e-01 -5.479893362121170e-01 8.59333e-09 1.07138e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.068239403807739e-01 -4.068240400743749e-01 9.96936e-08 7.23495e-07 2 -6.331149710976403e+00 -6.331149885704025e+00 1.74728e-07 1.69584e-06 3 2.895997195344913e+00 2.895997224465814e+00 2.91209e-08 1.34548e-06 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.427944627021899e+00 -1.427944595086032e+00 3.19359e-08 1.13899e-06 2 -1.659806710427437e+00 -1.659806735909848e+00 2.54824e-08 8.56201e-06 * 3 4.696161630779063e+00 4.696161657470316e+00 2.66913e-08 1.03422e-06 ----------------------------------------------------------------------------------------------------- 17 H 1 1.043803806816125e+00 1.043803759372468e+00 4.74437e-08 3.23018e-08 2 -4.097273163489074e-01 -4.097273462271038e-01 2.98782e-08 2.06607e-07 3 -7.247481942795774e-01 -7.247481983714275e-01 4.09185e-09 9.84245e-09 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.192948835779174e+00 -1.192948827132320e+00 8.64685e-09 4.67633e-07 2 -2.419352730631251e+00 -2.419352769755877e+00 3.91246e-08 9.57819e-08 3 2.234574319376667e+00 2.234574318819410e+00 5.57257e-10 1.44041e-07 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.792130768836335e+00 -2.792130785139212e+00 1.63029e-08 1.08880e-07 2 6.838750797222744e+00 6.838750782877700e+00 1.43450e-08 4.84294e-08 3 3.030103150764311e-01 3.030103048259284e-01 1.02505e-08 1.72409e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 3.664421216369173e+00 3.664421209652926e+00 6.71625e-09 1.39226e-07 2 -4.591622174663049e+00 -4.591622220974568e+00 4.63115e-08 4.82672e-08 3 -1.807208842345682e+00 -1.807208852761139e+00 1.04155e-08 5.18498e-08 ----------------------------------------------------------------------------------------------------- 21 H 1 7.679395271814434e+00 7.679395105489681e+00 1.66325e-07 1.11494e-06 2 1.332510869825022e+00 1.332510808887972e+00 6.09370e-08 5.24744e-07 3 -4.347000198180398e+00 -4.347000152666153e+00 4.55142e-08 4.26436e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 1.488581717104745e+00 1.488581950322316e+00 2.33218e-07 1.46843e-06 2 9.840620673791976e+00 9.840620469955475e+00 2.03837e-07 4.98107e-06 3 -3.481809470053656e+00 -3.481809476456843e+00 6.40319e-09 1.31690e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.028389102687481e+00 -1.028389105717301e+00 3.02982e-09 2.07722e-08 2 4.515333549810556e-01 4.515333752768346e-01 2.02958e-08 1.24589e-07 3 9.892428047158792e-02 9.892428655580962e-02 6.08422e-09 2.99475e-08 ----------------------------------------------------------------------------------------------------- 24 H 1 5.354311540633648e+00 5.354311537882218e+00 2.75143e-09 5.06273e-08 2 5.420402517088299e+00 5.420402522314348e+00 5.22605e-09 4.56721e-07 3 1.892437432198657e-02 1.892437422367447e-02 9.83121e-11 1.91695e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.338042480330635e+00 -2.338042356728260e+00 1.23602e-07 3.91535e-07 2 3.018420501490878e+00 3.018420465157198e+00 3.63337e-08 8.11322e-07 3 5.768373394403441e+00 5.768373342844150e+00 5.15593e-08 1.86545e-06 ----------------------------------------------------------------------------------------------------- 26 H 1 6.106774006971490e-01 6.106767719055674e-01 6.28792e-07 1.72052e-06 2 2.433975391095117e+00 2.433976151570576e+00 7.60475e-07 2.81987e-07 3 1.210245310475389e+00 1.210245659635393e+00 3.49160e-07 1.09678e-05 * ----------------------------------------------------------------------------------------------------- 27 H 1 2.744835385092503e+00 2.744835348831571e+00 3.62609e-08 4.57466e-07 2 4.132885548299635e+00 4.132885597828625e+00 4.95290e-08 1.72879e-06 3 -5.950612314964745e-02 -5.950636121212522e-02 2.38062e-07 3.62151e-06 ----------------------------------------------------------------------------------------------------- 28 H 1 1.310432306436076e+00 1.310432306201185e+00 2.34891e-10 6.79026e-08 2 -3.072171367936863e+00 -3.072171376936654e+00 8.99979e-09 4.37720e-08 3 -4.230883444930684e+00 -4.230883438002087e+00 6.92860e-09 5.09305e-08 ----------------------------------------------------------------------------------------------------- 29 H 1 2.412989312639750e+00 2.412989115581959e+00 1.97058e-07 1.63521e-06 2 -2.756358381534878e+00 -2.756358822824666e+00 4.41290e-07 5.21694e-06 3 2.062153535629884e+00 2.062153622040131e+00 8.64102e-08 3.99462e-07 ----------------------------------------------------------------------------------------------------- 30 H 1 -4.277926931335827e-02 -4.277927598516724e-02 6.67181e-09 4.43079e-08 2 2.538119254454587e-01 2.538119218332339e-01 3.61222e-09 9.42487e-09 3 2.233123712372340e-01 2.233123756278676e-01 4.39063e-09 2.16286e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.385975129697115e+00 -4.385975125633577e+00 4.06354e-09 3.27252e-07 2 -5.870785229035884e+00 -5.870785224765413e+00 4.27047e-09 3.67891e-07 3 1.622251250895446e+00 1.622251235359714e+00 1.55357e-08 3.54893e-07 ----------------------------------------------------------------------------------------------------- 32 H 1 -3.371759543283991e+00 -3.371759552564331e+00 9.28034e-09 4.42977e-08 2 -3.831356708513206e+00 -3.831356718907632e+00 1.03944e-08 1.66012e-07 3 1.500677661230544e-01 1.500677671511498e-01 1.02810e-09 7.68490e-08 ----------------------------------------------------------------------------------------------------- * 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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 4.00062e-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 = N | a0 = 3.0916833877563477 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.887552992092969e-01 -1.888020026904626e-01 4.67035e-05 3.63549e-03 * 2 -2.713025567357156e+00 -2.713084144817932e+00 5.85775e-05 3.78235e-04 3 -8.573745994974445e-02 -8.570417034863737e-02 3.32896e-05 3.20215e-01 * ----------------------------------------------------------------------------------------------------- 2 N 1 3.320811715762914e+00 3.319455699310774e+00 1.35602e-03 6.87825e-02 * 2 6.701875079975631e+00 6.701467416865145e+00 4.07663e-04 6.66823e-02 * 3 1.499456889499836e+00 1.602656250929742e+00 1.03199e-01 1.62821e-01 * ----------------------------------------------------------------------------------------------------- 3 N 1 -3.466133707460648e+00 -3.466109759079612e+00 2.39484e-05 2.45642e-03 2 3.071418446179066e-01 3.071414106499122e-01 4.33968e-07 3.21116e-01 * 3 3.706380142730949e+00 3.776854255609610e+00 7.04741e-02 1.49688e-01 * ----------------------------------------------------------------------------------------------------- 4 N 1 2.119738012350802e+00 2.119734475522716e+00 3.53683e-06 5.05996e-05 2 3.366837148819430e+00 3.366832152502083e+00 4.99632e-06 4.48930e-05 3 1.637576280101011e+00 1.637562865512355e+00 1.34146e-05 1.07951e-04 ----------------------------------------------------------------------------------------------------- 5 N 1 2.112810735113185e+00 2.112809727148385e+00 1.00796e-06 2.31742e-05 2 -5.953794655768538e-01 -5.955013118778582e-01 1.21846e-04 5.84985e-04 3 -1.539292513939659e+00 -1.539200667852753e+00 9.18461e-05 7.04578e-04 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.286445456073247e+00 -2.286387346084334e+00 5.81100e-05 6.89925e-04 2 3.909699520054860e-01 3.909670059694691e-01 2.94604e-06 2.68220e-05 3 -8.782874746227648e-01 -8.778340999885285e-01 4.53375e-04 7.72872e-04 ----------------------------------------------------------------------------------------------------- 7 N 1 -3.283741397111716e+00 -3.283731022110772e+00 1.03750e-05 6.20259e-04 2 -2.132387724163810e-01 -2.125805568308994e-01 6.58216e-04 6.85963e-04 3 3.777672619618460e-01 3.777683923358150e-01 1.13037e-06 5.00556e-06 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.036699138641893e+01 -1.036645621404254e+01 5.35172e-04 6.56344e-02 * 2 9.980604337710810e+00 9.980540902788634e+00 6.34349e-05 2.22881e-03 3 7.762579340464106e+00 8.013866424402057e+00 2.51287e-01 3.14861e-01 * ----------------------------------------------------------------------------------------------------- 9 N 1 2.580079283629410e+00 2.580077405979045e+00 1.87765e-06 1.91321e-05 2 1.951728077429403e+00 1.951731565945348e+00 3.48852e-06 3.14253e-05 3 1.699444085848405e+00 1.699444693857890e+00 6.08009e-07 8.55645e-06 ----------------------------------------------------------------------------------------------------- 10 N 1 2.037242935259167e+00 2.037243512918169e+00 5.77659e-07 1.75657e-05 2 -1.523778185776316e+00 -1.523776918574127e+00 1.26720e-06 3.80602e-06 3 2.827904047542578e+00 2.827903892496837e+00 1.55046e-07 2.84872e-06 ----------------------------------------------------------------------------------------------------- 11 N 1 5.786239046862219e+00 5.786545322940030e+00 3.06276e-04 1.35804e-03 2 -7.805252517593795e+00 -7.804505282736527e+00 7.47235e-04 1.49991e-03 3 8.918715965873185e+00 8.918718244113013e+00 2.27824e-06 1.53624e-05 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.833412836143351e+00 -1.833415043432518e+00 2.20729e-06 4.64346e-05 2 -3.754407763709545e+00 -3.754409845609401e+00 2.08190e-06 2.38107e-05 3 -9.861353839401624e-02 -9.861228651311982e-02 1.25188e-06 1.75899e-05 ----------------------------------------------------------------------------------------------------- 13 N 1 -3.735765343102036e+00 -3.735789130145838e+00 2.37870e-05 1.77510e-04 2 -7.069831342801812e+00 -7.069742886224375e+00 8.84566e-05 6.24730e-04 3 2.500360367758568e+00 2.500249594241130e+00 1.10774e-04 7.74128e-04 ----------------------------------------------------------------------------------------------------- 14 N 1 1.009207106490553e+00 1.009206551222011e+00 5.55269e-07 1.94318e-06 2 2.070171076949315e+00 2.070171006033010e+00 7.09163e-08 4.21774e-07 3 5.735605238362659e-02 5.735602182294167e-02 3.05607e-08 9.33814e-08 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.158841255961172e+00 -1.158897910928608e+00 5.66550e-05 2.77441e-03 * 2 -1.540888986003245e+00 -1.541084444550238e+00 1.95459e-04 2.22483e-04 3 3.614405525145520e+00 3.614399847642519e+00 5.67750e-06 3.51996e-05 ----------------------------------------------------------------------------------------------------- 16 N 1 -4.494091363253297e+00 -4.494086456325059e+00 4.90693e-06 2.26675e-05 2 -3.811735250638272e+00 -3.811704791909548e+00 3.04587e-05 8.26858e-05 3 7.129809172326467e-01 7.130120850056605e-01 3.11678e-05 6.58450e-05 ----------------------------------------------------------------------------------------------------- 17 N 1 4.340701888516264e+00 4.340712434326259e+00 1.05458e-05 1.73633e-05 2 8.477017539074163e-01 8.476983321572888e-01 3.42175e-06 3.41361e-05 3 1.623320898306687e+00 1.623316384114995e+00 4.51419e-06 7.50971e-03 * ----------------------------------------------------------------------------------------------------- 18 N 1 1.275142001059849e+01 1.275145119581539e+01 3.11852e-05 1.02121e-04 2 1.528462534481942e+01 1.528462628042638e+01 9.35607e-07 1.76742e-04 3 -1.176896597419109e+01 -1.176870364063222e+01 2.62334e-04 9.00222e-04 ----------------------------------------------------------------------------------------------------- 19 N 1 -3.771903542170928e+00 -3.771902656446526e+00 8.85724e-07 4.48906e-06 2 8.716076189461986e-01 8.716118098370079e-01 4.19089e-06 2.80992e-05 3 3.027942962639625e+00 3.027952214309937e+00 9.25167e-06 1.40455e-04 ----------------------------------------------------------------------------------------------------- 20 N 1 3.155311634444735e-01 3.155305960018417e-01 5.67443e-07 2.85368e-05 2 -3.447464343240032e+00 -3.447463915390002e+00 4.27850e-07 3.47344e-05 3 -2.291547532285033e-01 -2.291539708692031e-01 7.82359e-07 2.16315e-01 * ----------------------------------------------------------------------------------------------------- 21 N 1 5.479310505262991e+00 5.479315213036481e+00 4.70777e-06 3.42725e-04 2 5.864216044595977e+00 5.864641500149411e+00 4.25456e-04 1.59738e-03 3 -2.386261153860757e+00 -2.386115890441221e+00 1.45263e-04 6.63997e-04 ----------------------------------------------------------------------------------------------------- 22 N 1 -3.846693015678247e+00 -3.846810418891192e+00 1.17403e-04 1.58130e-03 2 2.505054531335386e+00 2.505045991168998e+00 8.54017e-06 5.23555e-05 3 -2.609927107152259e+00 -2.610668218466523e+00 7.41111e-04 9.64705e-04 ----------------------------------------------------------------------------------------------------- 23 N 1 -3.344187771123734e-01 -3.344188245736373e-01 4.74613e-08 4.02839e-06 2 3.905519494776825e-01 3.905527393405609e-01 7.89863e-07 3.74661e-06 3 -4.818753888270386e-01 -4.818756593794735e-01 2.70552e-07 1.01280e-05 ----------------------------------------------------------------------------------------------------- 24 N 1 -2.735766310298585e+00 -2.735772759891703e+00 6.44959e-06 1.56865e-04 2 -5.859451984407167e+00 -5.859448920532396e+00 3.06387e-06 3.81971e-05 3 5.609391273490994e-02 5.609489026022529e-02 9.77525e-07 6.14967e-05 ----------------------------------------------------------------------------------------------------- 25 N 1 3.565666601279847e+00 3.565663197878143e+00 3.40340e-06 8.16560e-05 2 3.735972631404196e+00 3.735995072230390e+00 2.24408e-05 2.21341e-05 3 -2.822014649940141e+00 -2.822014066430209e+00 5.83510e-07 2.51380e-05 ----------------------------------------------------------------------------------------------------- 26 N 1 2.287288159654361e+00 2.287290012666174e+00 1.85301e-06 1.53530e-05 2 -3.006188607491008e+00 -3.006197164326743e+00 8.55684e-06 4.15802e-05 3 -5.565355352377776e+00 -5.565355643292412e+00 2.90915e-07 3.37806e-05 ----------------------------------------------------------------------------------------------------- 27 N 1 1.149277322978450e+00 1.149280393971162e+00 3.07099e-06 2.05540e-04 2 -3.789583648274725e+00 -3.789586872274985e+00 3.22400e-06 1.17952e-05 3 -5.637032145863778e+00 -5.637026949793464e+00 5.19607e-06 5.72219e-05 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.721590725788079e+00 -1.721590474197748e+00 2.51590e-07 3.44864e-06 2 -1.706997870074390e+00 -1.706997894784045e+00 2.47097e-08 1.03840e-05 3 1.156706905321851e+00 1.156706632097550e+00 2.73224e-07 6.25822e-06 ----------------------------------------------------------------------------------------------------- 29 N 1 -6.833413346672878e+00 -6.833477659708015e+00 6.43130e-05 1.48022e-04 2 -9.547836370250490e+00 -9.548140433301908e+00 3.04063e-04 2.70807e-03 * 3 -6.598174231166516e+00 -6.598141446059577e+00 3.27851e-05 5.94715e-04 ----------------------------------------------------------------------------------------------------- 30 N 1 -6.615077499626351e-01 -6.615079848221143e-01 2.34859e-07 3.72382e-05 2 1.382494699301072e+00 1.382519214226796e+00 2.45149e-05 1.10953e-04 3 4.802503315569721e+00 4.802503516904304e+00 2.01335e-07 5.26988e-06 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.665872976292108e+00 -1.665874693721838e+00 1.71743e-06 5.30773e-05 2 3.227842867436065e+00 3.227844514735634e+00 1.64730e-06 2.27478e-05 3 -3.027693732129647e+00 -3.027691005018181e+00 2.72711e-06 3.38412e-05 ----------------------------------------------------------------------------------------------------- 32 N 1 3.530020001506404e+00 3.530020219153789e+00 2.17647e-07 5.24195e-05 2 -2.494334283120178e+00 -2.494339854209118e+00 5.57109e-06 1.39699e-04 3 -2.253109395471367e+00 -2.253110983750968e+00 1.58828e-06 2.20343e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 3.09631e-03 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 = 2.95644474029541 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 1.200229693378495e-01 1.200229073660477e-01 6.19718e-08 7.67552e-07 2 -3.677339035115302e-01 -3.677338453862576e-01 5.81253e-08 1.20172e-06 3 1.812889682267342e-01 1.812889800999238e-01 1.18732e-08 2.38900e-06 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.693504585817309e+00 -1.693505149674882e+00 5.63858e-07 2.53968e-05 2 1.688798034705527e+00 1.688797943531855e+00 9.11737e-08 1.36073e-05 3 -6.212464324751513e-01 -6.212473079445143e-01 8.75469e-07 1.66398e-05 ----------------------------------------------------------------------------------------------------- 3 O 1 -8.025972860738023e-01 -8.025972959014622e-01 9.82766e-09 1.33342e-05 2 -3.684964397177216e+00 -3.684960972497495e+00 3.42468e-06 8.61656e-06 3 -7.148205478065940e-01 -7.148201837010090e-01 3.64106e-07 9.45083e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.447785238753934e+00 -2.447784879512978e+00 3.59241e-07 7.05701e-05 2 6.085389595699849e-01 6.085368200109759e-01 2.13956e-06 7.11462e-06 3 -1.999089370647884e-01 -1.999105945521787e-01 1.65749e-06 2.07666e-05 ----------------------------------------------------------------------------------------------------- 5 O 1 2.751377452099656e+00 2.751377491939722e+00 3.98401e-08 1.18568e-05 2 -1.924582832099380e-02 -1.924570340472349e-02 1.24916e-07 1.52600e-05 3 2.883008686507828e-01 2.883008410756982e-01 2.75751e-08 5.96641e-05 ----------------------------------------------------------------------------------------------------- 6 O 1 7.702266696631882e-01 7.702269503169764e-01 2.80654e-07 1.52635e-05 2 -1.992541153360998e+00 -1.992541553343915e+00 3.99983e-07 2.16528e-06 3 -3.855840409221811e-01 -3.855831954837786e-01 8.45438e-07 8.49800e-06 ----------------------------------------------------------------------------------------------------- 7 O 1 -8.637496769900753e-01 -8.637496627333889e-01 1.42567e-08 3.70053e-06 2 1.594829066399303e-01 1.594821686471237e-01 7.37993e-07 9.54403e-06 3 1.632019519843416e+00 1.632019172020138e+00 3.47823e-07 6.13298e-06 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.532708163754410e+00 -1.532710087286739e+00 1.92353e-06 9.43766e-06 2 -5.085939977403694e+00 -5.085933401779182e+00 6.57562e-06 1.52372e-05 3 -2.606388098381112e-01 -2.606384821860248e-01 3.27652e-07 3.91605e-06 ----------------------------------------------------------------------------------------------------- 9 O 1 2.013566229222517e+00 2.013565169974472e+00 1.05925e-06 4.17788e-06 2 2.796666831995070e+00 2.796670465962185e+00 3.63397e-06 2.65705e-05 3 4.854272391753633e-01 4.854231087356047e-01 4.13044e-06 8.94531e-05 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.716348835409463e+00 -2.716350651828864e+00 1.81642e-06 1.24845e-04 2 -1.965962545849920e+00 -1.965960456641143e+00 2.08921e-06 1.84088e-05 3 3.120345289755623e+00 3.120311775917842e+00 3.35138e-05 3.88347e-04 * ----------------------------------------------------------------------------------------------------- 11 O 1 -8.429087477567528e-01 -8.429006345343316e-01 8.11322e-06 9.90370e-05 2 2.139519378805698e+00 2.139543593934688e+00 2.42151e-05 9.21246e-01 * 3 -2.334430902956401e+00 -2.334433387580633e+00 2.48462e-06 1.90610e-03 * ----------------------------------------------------------------------------------------------------- 12 O 1 2.407487958622486e+00 2.407466113466631e+00 2.18452e-05 6.94124e-04 * 2 -5.705682265331119e-01 -5.705454172917612e-01 2.28092e-05 4.97836e-05 3 -2.626542722837640e+00 -2.626541924904965e+00 7.97933e-07 4.24550e-05 ----------------------------------------------------------------------------------------------------- 13 O 1 -5.669071589695712e-01 -5.669075271337537e-01 3.68164e-07 1.53925e-05 2 3.817346418209478e+00 3.817346548212439e+00 1.30003e-07 4.78166e-06 3 1.713330675781553e+00 1.713331596376812e+00 9.20595e-07 8.39419e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.196480115216475e+00 -1.196479021680276e+00 1.09354e-06 5.02332e-06 2 2.578330114842349e-01 2.578330726857488e-01 6.12015e-08 1.69083e-06 3 4.923672724199750e-01 4.923661580135002e-01 1.11441e-06 2.95837e-05 ----------------------------------------------------------------------------------------------------- 15 O 1 1.208934473346098e+00 1.208932250972623e+00 2.22237e-06 4.67414e-05 2 3.062626234810032e-02 3.062722006150184e-02 9.57713e-07 4.31517e-02 * 3 -3.257025852121633e-01 -3.257028592817415e-01 2.74070e-07 2.48418e-05 ----------------------------------------------------------------------------------------------------- 16 O 1 4.870126645952133e-01 4.869358726804894e-01 7.67919e-05 7.64132e-04 * 2 1.439973574767213e+00 1.440060050526876e+00 8.64758e-05 2.53765e-04 3 -2.483870196233336e-01 -2.483649186780658e-01 2.21009e-05 8.33016e-05 ----------------------------------------------------------------------------------------------------- 17 O 1 4.395499161640354e-01 4.395496356081991e-01 2.80556e-07 2.93394e-06 2 -1.463147112869687e+00 -1.463146978966002e+00 1.33904e-07 5.40775e-07 3 -2.609016394474192e-01 -2.609020700116389e-01 4.30564e-07 3.66158e-06 ----------------------------------------------------------------------------------------------------- 18 O 1 5.096604214557878e+00 5.096606124334344e+00 1.90978e-06 1.46573e-05 2 -1.441707587159618e+00 -1.441707465778689e+00 1.21381e-07 1.91204e-06 3 6.030869652618819e+00 6.030877245117309e+00 7.59250e-06 1.79385e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.747043392963835e+00 -2.747043279367446e+00 1.13596e-07 1.01964e-04 2 2.024546550817370e+00 2.024546547728701e+00 3.08867e-09 5.26026e-06 3 -1.826066667117741e+00 -1.826066675276442e+00 8.15870e-09 1.44622e-06 ----------------------------------------------------------------------------------------------------- 20 O 1 2.050058000779187e+00 2.050059893998478e+00 1.89322e-06 5.43233e-06 2 7.931110859612116e-01 7.931117039438400e-01 6.17983e-07 3.98006e-05 3 7.768069384383498e-01 7.767984816004050e-01 8.45684e-06 2.73058e-05 ----------------------------------------------------------------------------------------------------- 21 O 1 1.366474576660316e+00 1.366473317184001e+00 1.25948e-06 1.08034e-05 2 -3.431329656898078e-01 -3.431326774700353e-01 2.88220e-07 5.69791e-06 3 -1.746087236342549e+00 -1.746087024570896e+00 2.11772e-07 2.99249e-06 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.456386687173611e+00 -1.456389612597597e+00 2.92542e-06 3.80958e-06 2 -2.366204242039836e+00 -2.366202626240217e+00 1.61580e-06 2.52596e-05 3 1.683265563401087e+00 1.683267436801630e+00 1.87340e-06 2.38633e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 4.019483001363233e-01 4.019474779889976e-01 8.22147e-07 1.22465e-05 2 5.967112517879295e-01 5.967101007163368e-01 1.15107e-06 6.12585e-06 3 -5.658891280440318e-01 -5.658895732663625e-01 4.45222e-07 3.12125e-05 ----------------------------------------------------------------------------------------------------- 24 O 1 1.556748091349998e+00 1.556746921611574e+00 1.16974e-06 1.01299e-04 2 9.995992475753993e-01 9.996251472329400e-01 2.58997e-05 4.36438e-04 * 3 -2.319053859262127e+00 -2.319054689557119e+00 8.30295e-07 7.02650e-05 ----------------------------------------------------------------------------------------------------- 25 O 1 1.435995604486998e+00 1.435999493430223e+00 3.88894e-06 2.47015e-05 2 3.656617389747202e+00 3.656616078303204e+00 1.31144e-06 1.20871e-04 3 2.537807913221513e+00 2.537809865474049e+00 1.95225e-06 3.27037e-05 ----------------------------------------------------------------------------------------------------- 26 O 1 1.654567507718137e+00 1.654577890490696e+00 1.03828e-05 3.84108e-05 2 -1.786241242906878e+00 -1.786248137745304e+00 6.89484e-06 2.40546e-04 3 8.352463292238630e-01 8.352611556457484e-01 1.48264e-05 1.30992e-04 ----------------------------------------------------------------------------------------------------- 27 O 1 -3.360127246528076e+00 -3.360237821370724e+00 1.10575e-04 5.53037e-04 * 2 -1.164597966479055e+00 -1.164619633328468e+00 2.16668e-05 8.04891e-05 3 -7.105854911857372e-02 -7.104564713776482e-02 1.29020e-05 1.65938e-04 ----------------------------------------------------------------------------------------------------- 28 O 1 4.554646857336354e-01 4.554644273846896e-01 2.58349e-07 2.93870e-05 2 -1.187155861026623e+00 -1.187156611791301e+00 7.50765e-07 9.85069e-06 3 -1.025859665068303e+00 -1.025857652773304e+00 2.01229e-06 1.00707e-05 ----------------------------------------------------------------------------------------------------- 29 O 1 1.457315347768721e+00 1.457316875867395e+00 1.52810e-06 6.74031e-05 2 3.620479964125671e+00 3.620469516658805e+00 1.04475e-05 4.61933e-05 3 -2.068056637830835e+00 -2.068046094720504e+00 1.05431e-05 1.60089e-04 ----------------------------------------------------------------------------------------------------- 30 O 1 -2.481346177259646e+00 -2.481346202378908e+00 2.51193e-08 4.03607e-07 2 -8.395570412002844e-01 -8.395571768807665e-01 1.35680e-07 1.52831e-03 * 3 -1.430468452534639e-01 -1.430471241685875e-01 2.78915e-07 1.61012e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.552489176759400e+00 -1.552487283374378e+00 1.89339e-06 2.06424e-05 2 -5.291820431382244e-02 -5.291873952110884e-02 5.35207e-07 6.15185e-06 3 -2.615632333273737e-01 -2.615629978469872e-01 2.35480e-07 1.52682e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.412972172815875e+00 -1.412966234324497e+00 5.93849e-06 5.34633e-05 2 -2.982326126969440e-01 -2.982173229723244e-01 1.52897e-05 8.75667e-05 3 -1.772230771208303e+00 -1.772227912397582e+00 2.85881e-06 1.81669e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 1.81601e-04 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 N O | a0 = 3.239855184451983 | (Configuration in file "config-CHNO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -4.999009715494745e-02 -4.993594602814774e-02 5.41511e-05 1.29435e-03 2 8.196685668593101e-01 8.196148585796413e-01 5.37083e-05 4.01784e-04 3 5.850604288459055e-01 5.849934043904591e-01 6.70245e-05 7.30093e-05 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.010514943202535e-01 -1.010361325443775e-01 1.53618e-05 9.60743e-04 2 6.928682600639639e-02 6.942806693932234e-02 1.41241e-04 1.55257e-04 3 -1.286158113442677e-01 -1.283972879483954e-01 2.18523e-04 8.38121e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 1.478349035988109e-01 1.477906061444079e-01 4.42975e-05 6.29554e-05 2 -2.616256210850496e-01 -2.615984937418587e-01 2.71273e-05 4.11815e-05 3 -2.215285059937715e-01 -2.214807291188264e-01 4.77769e-05 2.76646e-03 ----------------------------------------------------------------------------------------------------- 4 N 1 5.811758416897259e-01 5.811844974261481e-01 8.65574e-06 8.30909e-04 2 -1.089911020366349e+00 -1.089916607354995e+00 5.58699e-06 4.84362e-04 3 9.738812044090748e-01 9.738575220606244e-01 2.36823e-05 2.99951e-02 * ----------------------------------------------------------------------------------------------------- 5 H 1 -4.189322725989006e-03 -4.214489545247979e-03 2.51668e-05 1.92266e-06 2 -5.980532710523935e-02 -5.983754416703786e-02 3.22171e-05 7.79438e-06 3 -2.460286287196884e-02 -2.462673650904879e-02 2.38736e-05 1.34647e-05 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.697784879545901e+00 -2.697982292571179e+00 1.97413e-04 2.16464e-05 2 2.971592265647226e+00 2.971604911181126e+00 1.26455e-05 1.12717e-04 3 -4.717181389021976e-01 -4.717294437964036e-01 1.13049e-05 1.01566e-04 ----------------------------------------------------------------------------------------------------- 7 H 1 2.692622690122634e-01 2.692101783559280e-01 5.20907e-05 4.73580e-05 2 2.937026812071973e-01 2.939017769300843e-01 1.99096e-04 1.21086e-04 3 7.470801709573927e-02 7.482082375144603e-02 1.12807e-04 1.70571e-03 ----------------------------------------------------------------------------------------------------- 8 O 1 2.846546580708014e+00 2.846787304026517e+00 2.40723e-04 4.26851e-04 2 4.212226486021362e+00 4.211824263309229e+00 4.02223e-04 7.70260e-04 3 1.911841367530654e+00 1.911680492247331e+00 1.60875e-04 2.55716e-04 ----------------------------------------------------------------------------------------------------- 9 O 1 1.530612754636532e+00 1.530600874141359e+00 1.18805e-05 2.93205e-04 2 3.760286104059309e+00 3.760356422078416e+00 7.03180e-05 1.24600e-03 3 1.205830870541367e+00 1.205796730386155e+00 3.41402e-05 2.61849e-05 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.446817312930722e+00 -2.446917185632432e+00 9.98727e-05 1.72952e-05 2 -2.248847225154936e+00 -2.248969093065587e+00 1.21868e-04 3.53973e-05 3 7.990226077307767e-01 7.990118102672498e-01 1.07975e-05 1.29298e-05 ----------------------------------------------------------------------------------------------------- 11 O 1 1.706318837166741e+00 1.706304283269926e+00 1.45539e-05 2.42805e-04 2 3.733544657369559e+00 3.733578752860898e+00 3.40955e-05 1.23199e-03 3 3.105607960305712e+00 3.105697907528885e+00 8.99472e-05 1.34517e-04 ----------------------------------------------------------------------------------------------------- 12 C 1 1.661686438357745e+00 1.661723053281127e+00 3.66149e-05 3.94777e-04 2 -1.733099288346283e+00 -1.733215075689446e+00 1.15787e-04 6.16594e-04 3 -1.239433381898404e+00 -1.239516759885689e+00 8.33780e-05 2.99495e-04 ----------------------------------------------------------------------------------------------------- 13 C 1 5.379061288783441e+00 5.379414845910892e+00 3.53557e-04 2.16471e-02 * 2 -1.997579636055109e+00 -1.997568367894895e+00 1.12682e-05 5.68555e-05 3 1.281140620845611e+00 1.281215938146510e+00 7.53173e-05 8.66992e-04 ----------------------------------------------------------------------------------------------------- 14 N 1 -2.082441832490721e+00 -2.082475103490330e+00 3.32710e-05 1.06675e-04 2 -1.648686513179347e+00 -1.648665474835943e+00 2.10383e-05 1.34800e-03 3 7.140408222993311e-01 7.140574307665247e-01 1.66085e-05 1.12346e-04 ----------------------------------------------------------------------------------------------------- 15 O 1 -3.044508042597201e+00 -3.044524185314358e+00 1.61427e-05 4.98610e-05 2 -1.103811783091339e+00 -1.103713139367464e+00 9.86437e-05 5.64474e-05 3 -5.555505197313463e-01 -5.555600764171591e-01 9.55669e-06 8.37951e-04 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.123699443891654e-01 -1.123558424110033e-01 1.41020e-05 5.75641e-05 2 -1.772093758848565e+00 -1.772546521900124e+00 4.52763e-04 1.91230e-04 3 3.537234881579762e+00 3.537254751355754e+00 1.98698e-05 3.98308e-05 ----------------------------------------------------------------------------------------------------- 17 N 1 2.471643991587360e-01 2.471417358055630e-01 2.26634e-05 1.28895e-04 2 -4.668660115832557e-01 -4.668274502544043e-01 3.85613e-05 7.32088e-04 3 1.527507597224420e+00 1.527508276935723e+00 6.79711e-07 8.85491e-05 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.356499368273264e+00 -1.356476303958963e+00 2.30643e-05 1.13425e-04 2 -1.452416781690984e+00 -1.452395740339511e+00 2.10414e-05 1.82315e-03 3 -2.822169446698441e-01 -2.822460375307266e-01 2.90929e-05 1.09839e-04 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.189682781144302e+00 -1.189699527127235e+00 1.67460e-05 1.92399e-04 2 1.634241835970794e-01 1.634175269081219e-01 6.65669e-06 2.09479e-04 3 -2.453942003377071e+00 -2.453912581220242e+00 2.94222e-05 5.54549e-05 ----------------------------------------------------------------------------------------------------- 20 H 1 -3.264418876283847e-01 -3.264875729955810e-01 4.56854e-05 1.09824e-05 2 1.717435978709125e-01 1.716147196488560e-01 1.28878e-04 1.55866e-05 3 3.222128456193266e-01 3.222038581550709e-01 8.98746e-06 8.78970e-06 ----------------------------------------------------------------------------------------------------- 21 N 1 1.582146844237712e+00 1.582149591193083e+00 2.74696e-06 9.73752e-05 2 -7.682552972036794e-02 -7.690362019742675e-02 7.80905e-05 7.77383e-04 3 1.518996129275040e+00 1.519066316033446e+00 7.01868e-05 8.04850e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.222818867141636e-01 -5.223013844184948e-01 1.94977e-05 8.37518e-03 * 2 -3.263264285254407e-01 -3.263138573593760e-01 1.25712e-05 1.81800e-04 3 1.911982847755801e+00 1.911955815880810e+00 2.70319e-05 6.68066e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 -1.823176656157982e+00 -1.823059208705150e+00 1.17447e-04 3.68175e-04 2 1.570617216220557e+00 1.570655015485329e+00 3.77993e-05 5.15377e-05 3 -1.590334965861028e+00 -1.590337469473234e+00 2.50361e-06 1.65019e-04 ----------------------------------------------------------------------------------------------------- 24 C 1 2.744676778065019e+00 2.744365365392456e+00 3.11413e-04 1.64293e-01 * 2 8.018415507135478e-01 8.018668729549596e-01 2.53222e-05 3.26778e-04 3 -1.465637219344945e+00 -1.465788857835892e+00 1.51638e-04 2.30451e-04 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.129301425559154e-01 -3.129101507182750e-01 1.99918e-05 6.44100e-04 2 1.087221485799298e-01 1.087355215288981e-01 1.33729e-05 1.73716e-05 3 7.805734773740663e-03 7.644103961087341e-03 1.61631e-04 5.99986e-06 ----------------------------------------------------------------------------------------------------- 26 C 1 1.076852486784273e+00 1.076755256504331e+00 9.72303e-05 4.74116e-04 2 -2.402472549231174e+00 -2.402716797318345e+00 2.44248e-04 9.74541e-05 3 -3.401594077549727e+00 -3.401634456884856e+00 4.03793e-05 4.05600e-04 ----------------------------------------------------------------------------------------------------- 27 H 1 5.069808002099368e-03 5.175507657672689e-03 1.05700e-04 2.99376e-06 2 -8.442253534090254e-02 -8.411526306145756e-02 3.07272e-04 9.22439e-07 3 4.663229120368965e-02 4.660768406381136e-02 2.46071e-05 4.40028e-05 ----------------------------------------------------------------------------------------------------- 28 O 1 9.103491757433870e-01 9.103568910519970e-01 7.71531e-06 1.59088e-04 2 -1.387498825945374e-01 -1.388518480779071e-01 1.01965e-04 1.41261e-03 3 -9.919266048701382e-01 -9.918889730955676e-01 3.76318e-05 2.51875e-03 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.410397277197994e+00 -1.410446838293888e+00 4.95611e-05 6.30635e-03 * 2 7.758737117626181e-01 7.761060298351212e-01 2.32318e-04 6.22840e-03 * 3 -3.236556589299690e+00 -3.236515528098315e+00 4.10612e-05 6.60375e-04 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.404472654622850e+00 -2.404453493072168e+00 1.91616e-05 6.04252e-04 2 -4.401262705192461e+00 -4.401301491630040e+00 3.87864e-05 2.05949e-04 3 2.842587459913048e+00 2.842596952338936e+00 9.49243e-06 1.83707e-04 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.554535507232811e+00 -3.554310674171077e+00 2.24833e-04 1.10023e-03 2 2.511914745522553e+00 2.511971239961467e+00 5.64944e-05 2.27045e-04 3 -4.210928616633820e+00 -4.211022690017724e+00 9.40734e-05 3.67724e-05 ----------------------------------------------------------------------------------------------------- 32 N 1 2.750812681738068e+00 2.750863000328675e+00 5.03186e-05 1.59964e-03 2 -6.996421443262205e-01 -6.994795017259720e-01 1.62643e-04 1.01640e-03 3 -2.091507444600781e+00 -2.091438711214769e+00 6.87334e-05 7.02812e-04 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.11445e-02 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.11445e-02 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 2.11445e-02 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.