!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.182334481953205e+00 3.182334339638897e+00 1.42314e-07 1.53958e-06 2 4.962599259376676e+00 4.962599244971696e+00 1.44050e-08 1.47863e-07 3 5.579717896678394e+00 5.579717880853582e+00 1.58248e-08 1.05909e-07 ----------------------------------------------------------------------------------------------------- 2 C 1 2.278024653400123e+00 2.278024656974626e+00 3.57450e-09 2.03157e-06 2 -5.019465838225020e+00 -5.019467283956160e+00 1.44573e-06 6.50695e-06 3 1.643410843435723e+00 1.643411009507127e+00 1.66071e-07 3.61306e-06 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.791228939871334e+00 -2.791228439413631e+00 5.00458e-07 2.45478e-05 * 2 3.308570449360092e+00 3.308570545119335e+00 9.57592e-08 3.57449e-06 3 7.148098518486262e-01 7.148096612013356e-01 1.90647e-07 1.14582e-05 ----------------------------------------------------------------------------------------------------- 4 C 1 1.469381316266576e+00 1.469381318025087e+00 1.75851e-09 4.79467e-07 2 -4.184657324965355e+00 -4.184657356769540e+00 3.18042e-08 6.89706e-07 3 -3.492945149818247e+00 -3.492945241013846e+00 9.11956e-08 2.84898e-04 * ----------------------------------------------------------------------------------------------------- 5 C 1 -1.650191469309663e+00 -1.650190609742665e+00 8.59567e-07 1.58590e-05 2 6.085484254640461e+00 6.085483945710187e+00 3.08930e-07 3.67942e-07 3 1.448362001146264e+00 1.448362327039248e+00 3.25893e-07 9.07855e-06 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.252294771190931e+00 -2.252294781961159e+00 1.07702e-08 2.84351e-07 2 -3.077477898687895e+00 -3.077477904365954e+00 5.67806e-09 2.14463e-07 3 2.323522509389447e+00 2.323522469665601e+00 3.97238e-08 9.21667e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.966847821377355e+00 -4.966847825027585e+00 3.65023e-09 6.21066e-07 2 8.437400204142362e+00 8.437400194789115e+00 9.35325e-09 9.80694e-08 3 5.860631687144186e+00 5.860631669331763e+00 1.78124e-08 4.76179e-07 ----------------------------------------------------------------------------------------------------- 8 C 1 5.974604987325072e+00 5.974604990711520e+00 3.38645e-09 3.36078e-07 2 4.144574581694109e+00 4.144574496871004e+00 8.48231e-08 3.45914e-07 3 1.858821173425663e+00 1.858821067132024e+00 1.06294e-07 4.56959e-06 ----------------------------------------------------------------------------------------------------- 9 C 1 2.759401099242927e+00 2.759401044646847e+00 5.45961e-08 4.68702e-08 2 4.109138711103392e+00 4.109138736674809e+00 2.55714e-08 3.23018e-06 3 6.142291093699977e+00 6.142291091136161e+00 2.56382e-09 6.77984e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 7.375705832710793e-01 7.375705376525163e-01 4.56186e-08 2.96700e-07 2 -4.106253813906253e+00 -4.106253779873514e+00 3.40327e-08 3.96826e-05 * 3 4.512709218661745e+00 4.512709207521823e+00 1.11399e-08 6.11395e-07 ----------------------------------------------------------------------------------------------------- 11 C 1 -2.818700743601799e+00 -2.818700915439444e+00 1.71838e-07 6.83991e-07 2 1.513929918988470e+00 1.513929631616755e+00 2.87372e-07 8.45025e-06 3 -1.872301654320832e+00 -1.872300609671605e+00 1.04465e-06 2.16239e-06 ----------------------------------------------------------------------------------------------------- 12 C 1 1.811386874148489e+00 1.811386866618482e+00 7.53001e-09 6.48551e-07 2 -5.323068502923209e+00 -5.323068523247890e+00 2.03247e-08 2.06448e-07 3 -1.778639702207879e+00 -1.778639685734031e+00 1.64738e-08 4.62001e-07 ----------------------------------------------------------------------------------------------------- 13 C 1 4.075238793612747e+00 4.075238761124100e+00 3.24886e-08 7.24028e-07 2 5.376635181557473e+00 5.376635248971611e+00 6.74141e-08 3.26352e-06 3 7.256327484734810e+00 7.256327386669766e+00 9.80650e-08 4.58235e-07 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.914087708575004e+00 -1.914087688268973e+00 2.03060e-08 7.97985e-07 2 -4.069730298665821e+00 -4.069730409315610e+00 1.10650e-07 3.82470e-07 3 1.427624664479397e+00 1.427624667551828e+00 3.07243e-09 4.77643e-07 ----------------------------------------------------------------------------------------------------- 15 C 1 -7.716179681082437e+00 -7.716179696568902e+00 1.54865e-08 3.31085e-07 2 3.367660296403357e+00 3.367660326826216e+00 3.04229e-08 1.38616e-06 3 -1.603478267321448e+00 -1.603478019160085e+00 2.48161e-07 5.67275e-06 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.715699873317238e+00 -4.715699920125187e+00 4.68079e-08 5.57565e-07 2 -5.869014070221564e+00 -5.869014087293489e+00 1.70719e-08 7.92317e-07 3 -2.640005249513649e+00 -2.640005231361501e+00 1.81521e-08 1.32914e-07 ----------------------------------------------------------------------------------------------------- 17 C 1 6.850067450441272e+00 6.850057664834277e+00 9.78561e-06 1.03458e+00 * 2 4.351629526202880e+00 4.351629547801206e+00 2.15983e-08 6.11213e-06 3 2.289558324276634e+00 2.289558569653086e+00 2.45376e-07 7.57263e-06 ----------------------------------------------------------------------------------------------------- 18 C 1 -5.038880912801374e+00 -5.038881102042918e+00 1.89242e-07 1.06285e-06 2 -5.392428715642294e+00 -5.392428369441506e+00 3.46201e-07 1.16897e-06 3 -2.393007961964637e-01 -2.393002540713166e-01 5.42125e-07 1.57216e-06 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.916600021856215e+00 -1.916606589667992e+00 6.56781e-06 8.53416e-06 2 6.457107940742312e+00 6.457107236324487e+00 7.04418e-07 1.03308e-01 * 3 -2.431127740831421e+00 -2.431126558926466e+00 1.18190e-06 1.69374e-05 ----------------------------------------------------------------------------------------------------- 20 C 1 2.737758871200509e+00 2.737758780931146e+00 9.02694e-08 3.48695e-06 2 -3.951891714775154e+00 -3.951891592335430e+00 1.22440e-07 3.51582e-06 3 -3.740439639656681e+00 -3.740439816361102e+00 1.76704e-07 3.45368e-06 ----------------------------------------------------------------------------------------------------- 21 C 1 5.833657627281393e+00 5.833658229069163e+00 6.01788e-07 9.17851e-05 * 2 1.260859714612990e+00 1.260859399462520e+00 3.15150e-07 4.36096e-06 3 -1.147927317301223e+00 -1.147923874439671e+00 3.44286e-06 3.37566e-05 * ----------------------------------------------------------------------------------------------------- 22 C 1 -3.478618495798703e+00 -3.478618662112384e+00 1.66314e-07 2.41913e-06 2 -8.399275611135234e+00 -8.399275702843461e+00 9.17082e-08 1.37640e-06 3 -3.385279159920319e+00 -3.385279079173753e+00 8.07466e-08 1.76477e-06 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.901217477610759e+00 -1.901217460953948e+00 1.66568e-08 5.62369e-07 2 1.638236324079762e+00 1.638236264311056e+00 5.97687e-08 5.57878e-07 3 -4.811913358162110e+00 -4.811913614627086e+00 2.56465e-07 1.21306e-06 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.147631105880428e+00 -3.147629793329838e+00 1.31255e-06 7.31923e-06 2 -2.655847235333836e+00 -2.655847278467707e+00 4.31339e-08 9.62465e-07 3 -1.463467397809053e+00 -1.463467529410558e+00 1.31602e-07 1.19622e-06 ----------------------------------------------------------------------------------------------------- 25 C 1 4.385606248643706e+00 4.385606230348040e+00 1.82957e-08 2.71558e-07 2 4.962608651954122e+00 4.962608679008040e+00 2.70539e-08 6.74166e-07 3 -1.296614991507225e+00 -1.296614980841278e+00 1.06659e-08 3.41825e-08 ----------------------------------------------------------------------------------------------------- 26 C 1 3.130554669264542e+00 3.130554694611187e+00 2.53466e-08 1.56192e-03 * 2 -4.312674165386461e+00 -4.312673911842126e+00 2.53544e-07 2.14558e-06 3 4.117223583805014e+00 4.117223538499982e+00 4.53050e-08 9.99703e-07 ----------------------------------------------------------------------------------------------------- 27 C 1 -7.777900873032726e-01 -7.777897352442756e-01 3.52059e-07 1.01325e-05 2 8.553207429846921e+00 8.553207626815025e+00 1.96968e-07 1.14607e-05 3 -2.188150634473774e+00 -2.188150258762640e+00 3.75711e-07 1.22898e-06 ----------------------------------------------------------------------------------------------------- 28 C 1 6.209547891109112e+00 6.209547841298120e+00 4.98110e-08 2.08418e-07 2 -7.449349204594334e+00 -7.449349209100026e+00 4.50569e-09 1.63786e-08 3 -2.954140483941376e+00 -2.954140469053574e+00 1.48878e-08 2.86181e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 5.139081239993822e+00 5.139081227767423e+00 1.22264e-08 1.19567e-06 2 2.099562184366834e+00 2.099562338824373e+00 1.54458e-07 1.11981e-06 3 -1.431951921163029e+00 -1.431952097492564e+00 1.76330e-07 2.20089e-06 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.709796261471772e+00 -1.709793885221973e+00 2.37625e-06 1.80639e-05 2 -6.742678472914726e+00 -6.742678727154083e+00 2.54239e-07 3.33076e-06 3 -1.182925282760316e+00 -1.182924899841596e+00 3.82919e-07 1.62925e-05 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.694479707596958e+00 -6.694480228695840e+00 5.21099e-07 1.57075e-07 2 5.265216656676654e+00 5.265216728912067e+00 7.22354e-08 5.22670e-06 3 -4.619428897741162e+00 -4.619428931702700e+00 3.39615e-08 3.36739e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.083971708509326e+00 -3.083969855309175e+00 1.85320e-06 1.96519e-05 2 -5.340608418371713e+00 -5.340608402326890e+00 1.60448e-08 4.08058e-06 3 -2.894972688079673e+00 -2.894972670754622e+00 1.73251e-08 2.87161e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 3.42679e-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 = 2.3689775466918945 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -8.151234922824886e-01 -8.151235528271551e-01 6.05447e-08 1.88153e-07 2 -1.149263093208223e+00 -1.149263032986141e+00 6.02221e-08 4.42295e-07 3 -1.108205948416608e+00 -1.108206057611898e+00 1.09195e-07 6.68401e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 -9.329935813065641e-01 -9.329959612076810e-01 2.37990e-06 1.07280e-05 2 -1.042862219288557e+00 -1.042863847543690e+00 1.62826e-06 4.18930e-06 3 -1.672605693442620e+00 -1.672605620866338e+00 7.25763e-08 1.74051e-05 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.397688290235076e+00 -4.397687429071885e+00 8.61163e-07 4.35032e-04 * 2 1.548712242793456e+00 1.548712263199907e+00 2.04065e-08 6.65491e-07 3 2.178636121653029e+00 2.178636049834511e+00 7.18185e-08 2.39112e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 1.938081408717171e+00 1.938080276570082e+00 1.13215e-06 2.56411e-05 2 -5.612911100416000e+00 -5.612910697809403e+00 4.02607e-07 6.35985e-05 3 -6.525186390864748e-01 -6.525191619002142e-01 5.22814e-07 1.78001e-06 ----------------------------------------------------------------------------------------------------- 5 H 1 4.701095689851692e-01 4.701094891128311e-01 7.98723e-08 4.45288e-06 2 9.452806070065774e-02 9.452924869538902e-02 1.18799e-06 5.96742e-05 3 1.071090494189461e-01 1.071086095362945e-01 4.39883e-07 1.62027e-05 ----------------------------------------------------------------------------------------------------- 6 H 1 7.702919734923648e-02 7.702975469231303e-02 5.57343e-07 5.89983e-05 2 1.251413164903044e+00 1.251413213574465e+00 4.86714e-08 7.06877e-06 3 5.354353699127623e-01 5.354324958535021e-01 2.87406e-06 4.02227e-06 ----------------------------------------------------------------------------------------------------- 7 H 1 -6.313704271074370e+00 -6.313703714195568e+00 5.56879e-07 1.15306e-05 2 -5.040948085006373e+00 -5.040953360441871e+00 5.27544e-06 4.00792e-06 3 3.967992147870738e+00 3.967992849384564e+00 7.01514e-07 2.00466e-06 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.128804808132298e+00 -1.128804156309482e+00 6.51823e-07 5.59997e-06 2 -9.975654887781430e-01 -9.975665732271057e-01 1.08445e-06 7.06495e-05 * 3 -2.294500168959455e+00 -2.294500377534479e+00 2.08575e-07 6.98795e-05 * ----------------------------------------------------------------------------------------------------- 9 H 1 -2.068934003675366e+00 -2.068934043575231e+00 3.98999e-08 1.40338e-06 2 3.981383659097403e-01 3.981383871132580e-01 2.12035e-08 8.24307e-07 3 -7.105578160989445e-01 -7.105576811169776e-01 1.34982e-07 3.71626e-06 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.049777274838159e+01 -1.049777316943881e+01 4.21057e-07 3.91506e-06 2 4.417141719256199e+00 4.417141747153998e+00 2.78978e-08 2.45129e-05 3 1.854818730931345e+00 1.854817671262463e+00 1.05967e-06 1.23464e-05 ----------------------------------------------------------------------------------------------------- 11 H 1 5.641315694574399e+00 5.641314637151546e+00 1.05742e-06 6.80920e-05 * 2 6.359343933325006e+00 6.359344499617885e+00 5.66293e-07 6.86392e-05 * 3 -7.028130821688024e-01 -7.028138084276239e-01 7.26259e-07 7.75512e-05 * ----------------------------------------------------------------------------------------------------- 12 H 1 6.179864556273373e+00 6.179863812172758e+00 7.44101e-07 8.44625e-06 2 -2.233570742903884e+00 -2.233570789627985e+00 4.67241e-08 3.34451e-06 3 -6.143330086458653e+00 -6.143333272682947e+00 3.18622e-06 8.59086e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 3.891496131438476e+00 3.891495681571314e+00 4.49867e-07 8.68557e-06 2 8.965625705497332e-01 8.965623064462813e-01 2.64103e-07 7.12272e-06 3 -1.444310111552961e+00 -1.444310134187771e+00 2.26348e-08 3.04675e-06 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.365529622498930e+00 -1.365529534850516e+00 8.76484e-08 2.05839e-06 2 -1.669300577016140e+00 -1.669300613871645e+00 3.68555e-08 7.66097e-07 3 -5.479893447961147e-01 -5.479898660822657e-01 5.21286e-07 2.82059e-06 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.068239403967359e-01 -4.068218750416787e-01 2.06536e-06 2.55951e-05 2 -6.331149710975705e+00 -6.331150684645134e+00 9.73669e-07 1.03821e-03 * 3 2.895997195326787e+00 2.895997567324635e+00 3.71998e-07 2.98056e-05 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.427944627007827e+00 -1.427947571608086e+00 2.94460e-06 1.25059e-05 2 -1.659806710423160e+00 -1.659807852577931e+00 1.14215e-06 1.88644e-05 3 4.696161630792473e+00 4.696161874752458e+00 2.43960e-07 1.26666e-06 ----------------------------------------------------------------------------------------------------- 17 H 1 1.043803806830470e+00 1.043803925396574e+00 1.18566e-07 4.10257e-07 2 -4.097273163372468e-01 -4.097271528260668e-01 1.63511e-07 1.51509e-06 3 -7.247481942616772e-01 -7.247482087271004e-01 1.44654e-08 6.60568e-07 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.192948835781933e+00 -1.192947867427679e+00 9.68354e-07 5.80906e-04 * 2 -2.419352730631313e+00 -2.419352654919510e+00 7.57118e-08 4.66970e-06 3 2.234574319361332e+00 2.234574129625649e+00 1.89736e-07 4.30188e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.792130768838006e+00 -2.792130800406719e+00 3.15687e-08 4.59019e-07 2 6.838750797205151e+00 6.838751026724775e+00 2.29520e-07 3.79775e-06 3 3.030103150665224e-01 3.030103630082234e-01 4.79417e-08 1.18882e-06 ----------------------------------------------------------------------------------------------------- 20 H 1 3.664421216367483e+00 3.664421271420900e+00 5.50534e-08 1.99405e-06 2 -4.591622174657849e+00 -4.591622095942095e+00 7.87158e-08 2.49919e-06 3 -1.807208842340192e+00 -1.807208899883117e+00 5.75429e-08 8.02110e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 7.679395271823807e+00 7.679396220614176e+00 9.48790e-07 2.38330e-05 2 1.332510869820870e+00 1.332508665512722e+00 2.20431e-06 1.81511e-05 3 -4.347000198178061e+00 -4.347000228230608e+00 3.00525e-08 9.59728e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 1.488581717099864e+00 1.488589948922125e+00 8.23182e-06 1.19289e-05 2 9.840620673774314e+00 9.840612347030849e+00 8.32674e-06 9.97914e-05 * 3 -3.481809470045551e+00 -3.481809695556051e+00 2.25511e-07 1.58407e-05 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.028389102698548e+00 -1.028389191577173e+00 8.88786e-08 1.34764e-06 2 4.515333549996740e-01 4.515333874616798e-01 3.24620e-08 1.53797e-06 3 9.892428044985542e-02 9.892425355770168e-02 2.68922e-08 1.33228e-06 ----------------------------------------------------------------------------------------------------- 24 H 1 5.354311540637869e+00 5.354311390994384e+00 1.49643e-07 1.71256e-07 2 5.420402517108839e+00 5.420402227154529e+00 2.89954e-07 1.29865e-06 3 1.892437432679453e-02 1.892460918682949e-02 2.34860e-07 4.34008e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.338042480314186e+00 -2.338042231378613e+00 2.48936e-07 9.33202e-06 2 3.018420501500561e+00 3.018419915932772e+00 5.85568e-07 4.20197e-06 3 5.768373394419460e+00 5.768373885105911e+00 4.90686e-07 2.76532e-06 ----------------------------------------------------------------------------------------------------- 26 H 1 6.106774006891004e-01 6.106760517184890e-01 1.34897e-06 3.05735e-05 2 2.433975391089370e+00 2.433974338852048e+00 1.05224e-06 7.10265e-06 3 1.210245310467607e+00 1.210246594335712e+00 1.28387e-06 1.03190e-05 ----------------------------------------------------------------------------------------------------- 27 H 1 2.744835385094230e+00 2.744836289514579e+00 9.04420e-07 1.40864e-06 2 4.132885548281855e+00 4.132885508392066e+00 3.98898e-08 7.49539e-05 * 3 -5.950612315049492e-02 -5.950680737678869e-02 6.84226e-07 1.75189e-05 ----------------------------------------------------------------------------------------------------- 28 H 1 1.310432306426258e+00 1.310432274443377e+00 3.19829e-08 5.45847e-07 2 -3.072171367940877e+00 -3.072171315169651e+00 5.27712e-08 3.90054e-07 3 -4.230883444940753e+00 -4.230883548320631e+00 1.03380e-07 6.27171e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 2.412989312634056e+00 2.412991229956334e+00 1.91732e-06 7.10508e-06 2 -2.756358381534006e+00 -2.756357281289031e+00 1.10024e-06 2.93785e-05 3 2.062153535631051e+00 2.062153302414686e+00 2.33216e-07 8.41315e-05 * ----------------------------------------------------------------------------------------------------- 30 H 1 -4.277926933944940e-02 -4.277932129920160e-02 5.19598e-08 1.84256e-06 2 2.538119254715110e-01 2.538119285850486e-01 3.11354e-09 4.45783e-07 3 2.233123712344137e-01 2.233119554063705e-01 4.15828e-07 3.00881e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.385975129711929e+00 -4.385975099431954e+00 3.02800e-08 5.07296e-07 2 -5.870785229058423e+00 -5.870785732707930e+00 5.03650e-07 3.92669e-06 3 1.622251250916875e+00 1.622251794280270e+00 5.43363e-07 2.42686e-05 ----------------------------------------------------------------------------------------------------- 32 H 1 -3.371759543265667e+00 -3.371759599872915e+00 5.66072e-08 8.75740e-07 2 -3.831356708514079e+00 -3.831356614526900e+00 9.39872e-08 8.48716e-07 3 1.500677661173750e-01 1.500677121356868e-01 5.39817e-08 3.93244e-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 = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 1.25675e-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 = N | a0 = 3.0916833877563477 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.887552991960294e-01 -1.886945633373214e-01 6.07359e-05 1.54933e-04 2 -2.713025567360467e+00 -2.713005763124470e+00 1.98042e-05 3.96976e-01 * 3 -8.573745994486977e-02 -8.501395957707525e-02 7.23500e-04 3.20864e-01 * ----------------------------------------------------------------------------------------------------- 2 N 1 3.320811715748341e+00 3.322003209283676e+00 1.19149e-03 6.77397e-02 * 2 6.701875080007287e+00 6.702911228167359e+00 1.03615e-03 6.59065e-02 * 3 1.499456889475561e+00 1.602656253189152e+00 1.03199e-01 1.62821e-01 * ----------------------------------------------------------------------------------------------------- 3 N 1 -3.466133707433024e+00 -3.462861295654730e+00 3.27241e-03 4.07437e-03 2 3.071418446153608e-01 3.073588639992561e-01 2.17019e-04 3.21469e-01 * 3 3.706380142680057e+00 3.776833474368347e+00 7.04533e-02 1.49574e-01 * ----------------------------------------------------------------------------------------------------- 4 N 1 2.119738012347645e+00 2.119757443080234e+00 1.94307e-05 1.40899e-04 2 3.366837148807206e+00 3.366856289145797e+00 1.91403e-05 5.25529e-05 3 1.637576280098438e+00 1.637564103502439e+00 1.21766e-05 3.28702e-05 ----------------------------------------------------------------------------------------------------- 5 N 1 2.112810735079591e+00 2.112809860245481e+00 8.74834e-07 1.65972e-05 2 -5.953794655510949e-01 -5.953702133198709e-01 9.25223e-06 3.11982e-04 3 -1.539292513954194e+00 -1.539092762504453e+00 1.99751e-04 1.16962e-03 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.286445456066034e+00 -2.286281712669830e+00 1.63743e-04 3.85746e-04 2 3.909699520121522e-01 3.909684960513577e-01 1.45596e-06 3.55474e-05 3 -8.782874746281661e-01 -8.775976073263555e-01 6.89867e-04 2.72194e-03 ----------------------------------------------------------------------------------------------------- 7 N 1 -3.283741397099577e+00 -3.283761171467311e+00 1.97744e-05 1.73917e-04 2 -2.132387724284673e-01 -2.128561974854407e-01 3.82575e-04 1.33428e-03 3 3.777672619904858e-01 3.777647185862224e-01 2.54340e-06 1.12788e-05 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.036699138641414e+01 -1.036502608465168e+01 1.96530e-03 7.00451e-02 * 2 9.980604337688852e+00 9.980575981674876e+00 2.83560e-05 2.07878e-03 3 7.762579340467302e+00 8.013909593724369e+00 2.51330e-01 3.15046e-01 * ----------------------------------------------------------------------------------------------------- 9 N 1 2.580079283625086e+00 2.580077409167158e+00 1.87446e-06 2.51116e-05 2 1.951728077420455e+00 1.951727126900361e+00 9.50520e-07 2.26565e-05 3 1.699444085850586e+00 1.699444514346548e+00 4.28496e-07 1.05469e-05 ----------------------------------------------------------------------------------------------------- 10 N 1 2.037242935238708e+00 2.037242851445288e+00 8.37934e-08 1.40040e-05 2 -1.523778185770539e+00 -1.523777284059274e+00 9.01711e-07 3.81602e-02 * 3 2.827904047532483e+00 2.827901985200222e+00 2.06233e-06 1.31079e-05 ----------------------------------------------------------------------------------------------------- 11 N 1 5.786239046847950e+00 5.786292588345573e+00 5.35415e-05 2.39682e-03 2 -7.805252517614969e+00 -7.805122506818980e+00 1.30011e-04 6.09547e-04 3 8.918715965901804e+00 8.918718053313331e+00 2.08741e-06 1.32375e-05 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.833412836170704e+00 -1.833412615009186e+00 2.21162e-07 3.69979e-05 2 -3.754407763720994e+00 -3.754406774750717e+00 9.88970e-07 1.87677e-05 3 -9.861353834628346e-02 -9.861196723709272e-02 1.57111e-06 1.67219e-06 ----------------------------------------------------------------------------------------------------- 13 N 1 -3.735765343087129e+00 -3.735766367049457e+00 1.02396e-06 1.97096e-04 2 -7.069831342852764e+00 -7.070009115715701e+00 1.77773e-04 2.29101e-03 3 2.500360367758230e+00 2.500349261654429e+00 1.11061e-05 1.70119e-03 ----------------------------------------------------------------------------------------------------- 14 N 1 1.009207106510109e+00 1.009206640387047e+00 4.66123e-07 1.89346e-06 2 2.070171076944418e+00 2.070170873697731e+00 2.03247e-07 4.35920e-06 3 5.735605237823283e-02 5.735599728245811e-02 5.50958e-08 6.54170e-06 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.158841255959699e+00 -1.159681658670793e+00 8.40403e-04 7.53056e-04 2 -1.540888986013129e+00 -1.540838309415366e+00 5.06766e-05 3.33311e-04 3 3.614405525144528e+00 3.614414390699610e+00 8.86556e-06 1.70617e-05 ----------------------------------------------------------------------------------------------------- 16 N 1 -4.494091363285536e+00 -4.494085483110786e+00 5.88017e-06 7.03902e-05 2 -3.811735250660010e+00 -3.811672694776915e+00 6.25559e-05 6.52250e-03 * 3 7.129809173012600e-01 7.129481805696466e-01 3.27367e-05 2.28125e-04 ----------------------------------------------------------------------------------------------------- 17 N 1 4.340701888482342e+00 4.340706840197748e+00 4.95172e-06 3.27851e-05 2 8.477017539192309e-01 8.477195448818007e-01 1.77910e-05 5.77882e-05 3 1.623320898319871e+00 1.623328536440152e+00 7.63812e-06 7.52024e-03 * ----------------------------------------------------------------------------------------------------- 18 N 1 1.275142001059250e+01 1.275150756422502e+01 8.75536e-05 1.20893e-03 2 1.528462534477230e+01 1.528462745100430e+01 2.10623e-06 7.60558e-05 3 -1.176896597416324e+01 -1.176903157367553e+01 6.55995e-05 4.23712e-04 ----------------------------------------------------------------------------------------------------- 19 N 1 -3.771903542159689e+00 -3.771903888904067e+00 3.46744e-07 1.22909e-05 2 8.716076189559742e-01 8.716181892912177e-01 1.05703e-05 7.90546e-05 3 3.027942962600082e+00 3.027948924018863e+00 5.96142e-06 9.32119e-05 ----------------------------------------------------------------------------------------------------- 20 N 1 3.155311634185093e-01 3.155267245672514e-01 4.43885e-06 1.80613e-05 2 -3.447464343161434e+00 -3.447460747684059e+00 3.59548e-06 5.14237e-06 3 -2.291547532538063e-01 -2.291564545966614e-01 1.70134e-06 3.13742e-05 ----------------------------------------------------------------------------------------------------- 21 N 1 5.479310505220248e+00 5.479315674565728e+00 5.16935e-06 2.22249e-04 2 5.864216044580443e+00 5.863962490450417e+00 2.53554e-04 8.02271e-04 3 -2.386261153774059e+00 -2.386554380940810e+00 2.93227e-04 5.36305e-04 ----------------------------------------------------------------------------------------------------- 22 N 1 -3.846693015684739e+00 -3.845631083424311e+00 1.06193e-03 4.79588e-03 * 2 2.505054531331255e+00 2.505057170908446e+00 2.63958e-06 2.12299e-04 3 -2.609927107109964e+00 -2.610037155314584e+00 1.10048e-04 2.20400e-03 ----------------------------------------------------------------------------------------------------- 23 N 1 -3.344187770633222e-01 -3.344193136860751e-01 5.36623e-07 3.60956e-06 2 3.905519494861462e-01 3.905530854423488e-01 1.13596e-06 1.20566e-05 3 -4.818753889129343e-01 -4.818752753809209e-01 1.13532e-07 9.23398e-06 ----------------------------------------------------------------------------------------------------- 24 N 1 -2.735766310261551e+00 -2.735749999325757e+00 1.63109e-05 6.36048e-05 2 -5.859451984308633e+00 -5.859453195368936e+00 1.21106e-06 7.28067e-05 3 5.609391267943255e-02 5.609551442655549e-02 1.60175e-06 1.92835e-05 ----------------------------------------------------------------------------------------------------- 25 N 1 3.565666601281379e+00 3.565671471802443e+00 4.87052e-06 2.18447e-05 2 3.735972631375597e+00 3.735966677658496e+00 5.95372e-06 2.44596e-05 3 -2.822014650004419e+00 -2.822017074991375e+00 2.42499e-06 5.84942e-05 ----------------------------------------------------------------------------------------------------- 26 N 1 2.287288159655226e+00 2.287297612276096e+00 9.45262e-06 5.72621e-05 2 -3.006188607484354e+00 -3.006189693533525e+00 1.08605e-06 6.30388e-05 3 -5.565355352397751e+00 -5.565353298595937e+00 2.05380e-06 1.60457e-05 ----------------------------------------------------------------------------------------------------- 27 N 1 1.149277322979374e+00 1.149281412182277e+00 4.08920e-06 5.58657e-05 2 -3.789583648304037e+00 -3.789590508617935e+00 6.86031e-06 6.58802e-05 3 -5.637032145853368e+00 -5.637040819818107e+00 8.67396e-06 3.83468e-04 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.721590725801256e+00 -1.721592322936044e+00 1.59713e-06 7.85252e-06 2 -1.706997870070948e+00 -1.706998080192373e+00 2.10121e-07 2.00230e-06 3 1.156706905339545e+00 1.156706141469026e+00 7.63871e-07 6.26843e-05 ----------------------------------------------------------------------------------------------------- 29 N 1 -6.833413346647519e+00 -6.833483886896112e+00 7.05402e-05 4.10332e-04 2 -9.547836370239029e+00 -9.547472797841232e+00 3.63572e-04 2.08221e-03 3 -6.598174231190928e+00 -6.597909000634320e+00 2.65231e-04 1.25286e-03 ----------------------------------------------------------------------------------------------------- 30 N 1 -6.615077499384322e-01 -6.615093226553124e-01 1.57272e-06 5.24388e-05 2 1.382494699321733e+00 1.382522993021544e+00 2.82937e-05 9.55178e-05 3 4.802503315580513e+00 4.802508830475342e+00 5.51489e-06 3.98734e-05 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.665872976297196e+00 -1.665869870424716e+00 3.10587e-06 3.45223e-05 2 3.227842867426452e+00 3.227845397676954e+00 2.53025e-06 1.00325e-05 3 -3.027693732096908e+00 -3.027696234940276e+00 2.50284e-06 4.08125e-05 ----------------------------------------------------------------------------------------------------- 32 N 1 3.530020001538566e+00 3.530019570916596e+00 4.30622e-07 2.48240e-05 2 -2.494334283124014e+00 -2.494339167950472e+00 4.88483e-06 1.63999e-04 3 -2.253109395467511e+00 -2.253117080640568e+00 7.68517e-06 7.69564e-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 = ----------------------- = 1.79734e-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 1.200229693439296e-01 1.200228361069835e-01 1.33237e-07 8.24892e-07 2 -3.677339035440988e-01 -3.677339553235680e-01 5.17795e-08 1.96463e-06 3 1.812889682387098e-01 1.812888638533900e-01 1.04385e-07 4.95183e-07 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.693504585904015e+00 -1.693502657291854e+00 1.92861e-06 2.48795e-06 2 1.688798034826616e+00 1.688797518420643e+00 5.16406e-07 3.41324e-05 3 -6.212464324712572e-01 -6.212461660682501e-01 2.66403e-07 2.11163e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 -8.025972860261272e-01 -8.025984832177084e-01 1.19719e-06 3.86159e-06 2 -3.684964397298327e+00 -3.684963136356402e+00 1.26094e-06 6.61660e-05 3 -7.148205477361577e-01 -7.148215044184103e-01 9.56682e-07 1.12309e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.447785238768802e+00 -2.447785302233519e+00 6.34647e-08 2.09133e-06 2 6.085389596429858e-01 6.085372550619761e-01 1.70458e-06 1.89730e-05 3 -1.999089371264868e-01 -1.999102315145198e-01 1.29439e-06 5.37482e-05 ----------------------------------------------------------------------------------------------------- 5 O 1 2.751377452034773e+00 2.751377008590400e+00 4.43444e-07 1.07330e-05 2 -1.924582836520157e-02 -1.924559273676296e-02 2.35628e-07 1.96535e-03 * 3 2.883008686114062e-01 2.883016518120410e-01 7.83201e-07 4.58674e-06 ----------------------------------------------------------------------------------------------------- 6 O 1 7.702266696749844e-01 7.702267847147066e-01 1.15040e-07 2.71723e-05 2 -1.992541153429445e+00 -1.992541420469007e+00 2.67040e-07 2.42326e-03 * 3 -3.855840408768368e-01 -3.855850229593274e-01 9.82082e-07 7.35059e-06 ----------------------------------------------------------------------------------------------------- 7 O 1 -8.637496768800165e-01 -8.637499493040403e-01 2.72424e-07 1.21962e-06 2 1.594829067179459e-01 1.594822140231964e-01 6.92695e-07 6.18508e-06 3 1.632019519902884e+00 1.632018496417770e+00 1.02349e-06 5.03881e-06 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.532708163740756e+00 -1.532704542886728e+00 3.62085e-06 6.58927e-06 2 -5.085939977414474e+00 -5.085936621580644e+00 3.35583e-06 2.66684e-05 3 -2.606388098243943e-01 -2.606358003293488e-01 3.00950e-06 1.03267e-05 ----------------------------------------------------------------------------------------------------- 9 O 1 2.013566229201338e+00 2.013564235505208e+00 1.99370e-06 3.66041e-06 2 2.796666831997273e+00 2.796665779626586e+00 1.05237e-06 1.43580e-05 3 4.854272392162234e-01 4.854222525153756e-01 4.98670e-06 7.39944e-06 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.716348835411799e+00 -2.716327170125241e+00 2.16653e-05 3.54322e-04 * 2 -1.965962545849871e+00 -1.965969432707286e+00 6.88686e-06 3.54899e-05 3 3.120345289758409e+00 3.120344063839452e+00 1.22592e-06 1.59144e-04 ----------------------------------------------------------------------------------------------------- 11 O 1 -8.429087477006588e-01 -8.429311228741474e-01 2.23752e-05 2.33697e-05 2 2.139519378793283e+00 2.139517986086917e+00 1.39271e-06 9.54770e-05 3 -2.334430902980885e+00 -2.334434554223386e+00 3.65124e-06 4.15093e-05 ----------------------------------------------------------------------------------------------------- 12 O 1 2.407487958545223e+00 2.407491318935068e+00 3.36039e-06 2.66535e-04 * 2 -5.705682266023815e-01 -5.705543694234659e-01 1.38572e-05 9.16827e-05 3 -2.626542722884292e+00 -2.626540465855018e+00 2.25703e-06 2.52429e-05 ----------------------------------------------------------------------------------------------------- 13 O 1 -5.669071589811954e-01 -5.669025350543629e-01 4.62393e-06 5.75628e-06 2 3.817346418213902e+00 3.817346723551009e+00 3.05337e-07 6.75975e-07 3 1.713330675805818e+00 1.713329573870872e+00 1.10193e-06 8.16476e-07 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.196480115261281e+00 -1.196481170530655e+00 1.05527e-06 9.68259e-06 2 2.578330115331480e-01 2.578327652878581e-01 2.46245e-07 1.20114e-06 3 4.923672724415193e-01 4.923656866384508e-01 1.58580e-06 2.97726e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 1.208934473355735e+00 1.208945089581016e+00 1.06162e-05 7.52766e-05 2 3.062626250387953e-02 3.062800641281755e-02 1.74391e-06 2.18465e-05 3 -3.257025853916050e-01 -3.257033842503330e-01 7.98859e-07 4.23737e-06 ----------------------------------------------------------------------------------------------------- 16 O 1 4.870126647478961e-01 4.869854574441932e-01 2.72073e-05 5.82868e-04 * 2 1.439973574787946e+00 1.439995689008467e+00 2.21142e-05 2.94651e-04 * 3 -2.483870197751119e-01 -2.483407773594082e-01 4.62424e-05 1.97551e-04 ----------------------------------------------------------------------------------------------------- 17 O 1 4.395499161168310e-01 4.395498362634057e-01 7.98534e-08 2.63491e-06 2 -1.463147112832486e+00 -1.463147196524137e+00 8.36917e-08 1.26968e-06 3 -2.609016394813346e-01 -2.609014816870142e-01 1.57794e-07 3.59473e-06 ----------------------------------------------------------------------------------------------------- 18 O 1 5.096604214552155e+00 5.096605038927115e+00 8.24375e-07 8.78727e-05 2 -1.441707587219422e+00 -1.441707408778801e+00 1.78441e-07 2.58084e-06 3 6.030869652654317e+00 6.030869526657608e+00 1.25997e-07 5.36534e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.747043392970443e+00 -2.747043629286360e+00 2.36316e-07 3.07797e-06 2 2.024546550829941e+00 2.024546258814891e+00 2.92015e-07 6.09881e-06 3 -1.826066667111796e+00 -1.826066903134363e+00 2.36023e-07 3.26424e-06 ----------------------------------------------------------------------------------------------------- 20 O 1 2.050058000787223e+00 2.050056955020120e+00 1.04577e-06 4.11520e-05 2 7.931110859426207e-01 7.931118579472450e-01 7.72005e-07 2.49702e-05 3 7.768069384499017e-01 7.768065480905694e-01 3.90359e-07 3.44556e-05 ----------------------------------------------------------------------------------------------------- 21 O 1 1.366474576592458e+00 1.366475436235135e+00 8.59643e-07 3.40743e-06 2 -3.431329656921291e-01 -3.431327189931415e-01 2.46699e-07 1.88300e-06 3 -1.746087236320161e+00 -1.746087552247350e+00 3.15927e-07 6.74035e-06 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.456386687106631e+00 -1.456387883471716e+00 1.19637e-06 1.69770e-05 2 -2.366204242078063e+00 -2.366204611516133e+00 3.69438e-07 1.45650e-05 3 1.683265563395467e+00 1.683266858023031e+00 1.29463e-06 3.15557e-06 ----------------------------------------------------------------------------------------------------- 23 O 1 4.019483001899981e-01 4.019485329519155e-01 2.32762e-07 1.63791e-04 2 5.967112518134861e-01 5.967105382899059e-01 7.13524e-07 1.60704e-03 * 3 -5.658891280688827e-01 -5.658893599510700e-01 2.31882e-07 1.67077e-03 * ----------------------------------------------------------------------------------------------------- 24 O 1 1.556748091183770e+00 1.556736963775731e+00 1.11274e-05 3.18067e-05 2 9.995992474639783e-01 9.995839101253781e-01 1.53373e-05 1.24388e-04 3 -2.319053859220586e+00 -2.319053676833244e+00 1.82387e-07 1.21104e-05 ----------------------------------------------------------------------------------------------------- 25 O 1 1.435995604480895e+00 1.435993413637522e+00 2.19084e-06 2.30108e-05 2 3.656617389756871e+00 3.656617782787003e+00 3.93030e-07 4.32942e-05 3 2.537807913175630e+00 2.537807316285192e+00 5.96890e-07 6.26615e-05 ----------------------------------------------------------------------------------------------------- 26 O 1 1.654567507716464e+00 1.654567586237411e+00 7.85209e-08 1.42319e-04 2 -1.786241242912469e+00 -1.786225931073181e+00 1.53118e-05 4.51360e-04 * 3 8.352463292380425e-01 8.352362925408111e-01 1.00367e-05 9.35933e-05 ----------------------------------------------------------------------------------------------------- 27 O 1 -3.360127246517530e+00 -3.360105103692924e+00 2.21428e-05 7.24291e-04 * 2 -1.164597966456660e+00 -1.164598132004804e+00 1.65548e-07 1.16030e-05 3 -7.105854914503650e-02 -7.104644863169496e-02 1.21005e-05 7.22149e-05 ----------------------------------------------------------------------------------------------------- 28 O 1 4.554646857235773e-01 4.554647319411744e-01 4.62176e-08 2.94401e-05 2 -1.187155861013464e+00 -1.187154544813309e+00 1.31620e-06 1.99154e-05 3 -1.025859665011236e+00 -1.025860152329840e+00 4.87319e-07 1.73742e-05 ----------------------------------------------------------------------------------------------------- 29 O 1 1.457315347807134e+00 1.457317329646406e+00 1.98184e-06 2.19975e-05 2 3.620479964168412e+00 3.620502070151720e+00 2.21060e-05 3.16626e-05 3 -2.068056637774612e+00 -2.068040440742721e+00 1.61970e-05 3.94129e-05 ----------------------------------------------------------------------------------------------------- 30 O 1 -2.481346177249543e+00 -2.481346133925066e+00 4.33245e-08 9.06948e-07 2 -8.395570412701716e-01 -8.395573643002593e-01 3.23030e-07 6.95458e-07 3 -1.430468451349645e-01 -1.430472161039263e-01 3.70969e-07 3.95891e-04 * ----------------------------------------------------------------------------------------------------- 31 O 1 -1.552489176721540e+00 -1.552487855725833e+00 1.32100e-06 1.52556e-05 2 -5.291820429688480e-02 -5.291854244629451e-02 3.38149e-07 1.44875e-05 3 -2.615632333566555e-01 -2.615616926617123e-01 1.54069e-06 4.06371e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.412972172814054e+00 -1.412999914340862e+00 2.77415e-05 6.22727e-05 2 -2.982326127167384e-01 -2.982385895354782e-01 5.97682e-06 5.85001e-05 3 -1.772230771196037e+00 -1.772227615367911e+00 3.15583e-06 1.60669e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 1.86205e-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 = 3.2398582790814983 | (Configuration in file "config-CHNO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -3.854391945145057e-02 -4.915576891831855e-02 1.06118e-02 1.80566e-02 2 8.350840675057490e-01 8.593307971463325e-01 2.42467e-02 1.27973e-01 3 6.255037625923008e-01 6.342758856494658e-01 8.77212e-03 4.61257e-02 ----------------------------------------------------------------------------------------------------- 2 H 1 -4.809188759622260e-02 -1.027133075290897e-01 5.46214e-02 4.67963e-02 2 -8.285907255596969e-02 -6.169317084622242e-02 2.11659e-02 4.92843e-01 3 -2.318725447641987e-01 -1.100068236238686e-01 1.21866e-01 3.30317e-03 ----------------------------------------------------------------------------------------------------- 3 H 1 1.090871566234973e-01 1.672501464306602e-01 5.81630e-02 1.47246e-03 2 -2.279270337386084e-01 -2.870078258508196e-01 5.90808e-02 7.66799e-04 3 -9.223759448214254e-02 -2.237047640557685e-01 1.31467e-01 4.93804e-01 ----------------------------------------------------------------------------------------------------- 4 N 1 5.889771023142071e-01 5.849003100599642e-01 4.07679e-03 1.39338e-01 2 -1.058691482825637e+00 -1.125279317728866e+00 6.65878e-02 8.91355e-02 3 8.368683041171058e-01 9.989256517379852e-01 1.62057e-01 1.65501e-01 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.846672673080075e-02 -2.472023105191549e-02 6.25350e-03 1.79779e-01 2 -6.982401872999801e-02 -6.337831070935128e-02 6.44571e-03 1.76768e-02 3 -3.158690945939312e-02 -2.844228847412806e-02 3.14462e-03 1.93645e-03 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.885514335541735e+00 -2.891884660956420e+00 6.37033e-03 1.76409e-01 2 3.034949565400121e+00 3.163511257146642e+00 1.28562e-01 1.23915e+00 * 3 -3.740059683332294e-01 -6.262002804077280e-01 2.52194e-01 1.69785e-02 ----------------------------------------------------------------------------------------------------- 7 H 1 1.941704394824204e-01 1.806551609313881e-01 1.35153e-02 5.86122e-02 2 1.673947787032681e-01 2.832497687098570e-01 1.15855e-01 7.11891e-02 3 -2.518922577917535e-02 8.425669104846814e-02 1.09446e-01 1.35716e-02 ----------------------------------------------------------------------------------------------------- 8 O 1 2.899778909534394e+00 2.998876019490490e+00 9.90971e-02 9.39994e-02 2 4.360216504906739e+00 4.406446132888663e+00 4.62296e-02 1.17976e-01 3 2.067779089179625e+00 2.002262489883623e+00 6.55166e-02 5.08286e-02 ----------------------------------------------------------------------------------------------------- 9 O 1 1.495204032590775e+00 1.457846708153583e+00 3.73573e-02 1.11001e+00 * 2 3.830725010809767e+00 3.867238580857368e+00 3.65136e-02 9.07854e-01 * 3 1.237598646331602e+00 1.183706031501415e+00 5.38926e-02 5.57525e-03 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.416882666177750e+00 -2.450999515595438e+00 3.41168e-02 7.21313e-02 2 -2.234772702879171e+00 -2.263020226619853e+00 2.82475e-02 2.19995e-02 3 7.585465209663779e-01 8.153826852139345e-01 5.68362e-02 1.02069e-02 ----------------------------------------------------------------------------------------------------- 11 O 1 1.845923211397783e+00 1.790000713518078e+00 5.59225e-02 1.25455e-02 2 3.734515294560930e+00 3.721025233614029e+00 1.34901e-02 1.46068e-01 3 3.086850367719649e+00 3.093038699416529e+00 6.18833e-03 2.26836e-02 ----------------------------------------------------------------------------------------------------- 12 C 1 1.628806121678056e+00 1.646069826351293e+00 1.72637e-02 4.59099e-02 2 -1.729792563414577e+00 -1.729872745942128e+00 8.01825e-05 3.35584e-02 3 -1.210389862250312e+00 -1.219025618127451e+00 8.63576e-03 2.31043e-01 ----------------------------------------------------------------------------------------------------- 13 C 1 5.595925967699656e+00 5.514911047509567e+00 8.10149e-02 1.43706e-01 2 -2.087485880345479e+00 -2.080559398835943e+00 6.92648e-03 8.18899e-02 3 1.133427698423148e+00 1.164049111388961e+00 3.06214e-02 3.57120e-01 ----------------------------------------------------------------------------------------------------- 14 N 1 -2.263641443029460e+00 -2.207077674007041e+00 5.65638e-02 9.78559e-01 * 2 -1.655766326004262e+00 -1.603736798305333e+00 5.20295e-02 8.01075e-02 3 8.274159521642559e-01 7.457573940433441e-01 8.16586e-02 1.15653e+00 * ----------------------------------------------------------------------------------------------------- 15 O 1 -3.076625003841243e+00 -3.076089743031839e+00 5.35261e-04 5.59378e-02 2 -1.181729108140730e+00 -1.122345219959230e+00 5.93839e-02 1.39000e-02 3 -4.909501924999813e-01 -4.115412664367185e-01 7.94089e-02 7.47248e-03 ----------------------------------------------------------------------------------------------------- 16 C 1 -6.572713372655854e-02 -1.656546750505368e-02 4.91617e-02 8.32758e-01 * 2 -1.700475375947849e+00 -1.750635695980426e+00 5.01603e-02 1.67508e-01 3 3.493741725200016e+00 3.535581453000213e+00 4.18397e-02 6.11569e-02 ----------------------------------------------------------------------------------------------------- 17 N 1 2.085401283895049e-01 2.249633939589083e-01 1.64233e-02 2.61201e-02 2 -4.952574939652692e-01 -4.972678884346261e-01 2.01039e-03 2.96151e-02 3 1.524394830781057e+00 1.523565197541003e+00 8.29633e-04 5.27095e-02 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.322454763583318e+00 -1.467023453166050e+00 1.44569e-01 1.97787e-01 2 -1.314004998968625e+00 -1.475058898717327e+00 1.61054e-01 2.07449e-02 3 -2.241286909031379e-01 -2.334580469534673e-01 9.32936e-03 4.51649e-02 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.184992146256649e+00 -1.181843107918583e+00 3.14904e-03 7.18784e-02 2 1.705584114594974e-01 1.675268401409317e-01 3.03157e-03 4.15251e-02 3 -2.374735671078164e+00 -2.432734589448823e+00 5.79989e-02 5.17033e-02 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.868368043272965e-01 -3.457489012290306e-01 5.89121e-02 3.63104e-02 2 1.125354531843876e-01 1.544640949750598e-01 4.19286e-02 7.02431e-01 3 2.547019333111395e-01 3.258516213316795e-01 7.11497e-02 2.07395e-01 ----------------------------------------------------------------------------------------------------- 21 N 1 1.699336297263585e+00 1.496461946821617e+00 2.02874e-01 2.93951e-02 2 -8.801592979390890e-02 -4.780638424685605e-02 4.02095e-02 6.17277e-02 3 1.419346444313564e+00 1.468238216300985e+00 4.88918e-02 9.28836e-01 * ----------------------------------------------------------------------------------------------------- 22 O 1 -5.260368086041464e-01 -5.262292078587101e-01 1.92399e-04 5.19813e-02 2 -2.585007887856033e-01 -2.974416804331625e-01 3.89409e-02 2.49477e-02 3 1.910425501860481e+00 1.931115991259513e+00 2.06905e-02 6.65162e-02 ----------------------------------------------------------------------------------------------------- 23 O 1 -1.790523575929390e+00 -1.748351012411149e+00 4.21726e-02 1.07659e-01 2 1.607981857198274e+00 1.575424366508688e+00 3.25575e-02 8.53420e-01 * 3 -1.595357003287152e+00 -1.536603212038774e+00 5.87538e-02 1.83325e-02 ----------------------------------------------------------------------------------------------------- 24 C 1 2.605643446639911e+00 2.558116673654109e+00 4.75268e-02 2.21968e-02 2 7.397898784559379e-01 7.323814814271714e-01 7.40840e-03 1.43642e+00 * 3 -1.508597383669384e+00 -1.525474010776675e+00 1.68766e-02 1.20661e-01 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191719418420579e-01 -3.016016674458806e-01 1.75703e-02 5.51406e-05 2 -6.511564709368815e-03 -1.735032639316835e-02 1.08388e-02 3.52585e-03 3 6.686431473477797e-02 6.551281571060698e-02 1.35150e-03 6.49730e-02 ----------------------------------------------------------------------------------------------------- 26 C 1 1.092767212912928e+00 1.054272420002631e+00 3.84948e-02 1.32254e-01 2 -2.398054043928180e+00 -2.400562847404274e+00 2.50880e-03 6.39529e-03 3 -3.315438125198483e+00 -3.338501842974181e+00 2.30637e-02 1.09949e+00 * ----------------------------------------------------------------------------------------------------- 27 H 1 -2.787857553468371e-02 4.148894797997731e-03 3.20275e-02 6.44539e-02 2 -1.418578678833135e-01 -6.556783527068875e-02 7.62900e-02 1.93254e-03 3 9.990240366952291e-02 6.605153103026794e-02 3.38509e-02 9.83290e-03 ----------------------------------------------------------------------------------------------------- 28 O 1 8.440243083571631e-01 8.477965654034572e-01 3.77226e-03 6.87421e-03 2 -8.114327664430617e-03 -2.074009842027973e-02 1.26258e-02 5.51999e-02 3 -9.504816305239211e-01 -9.791411132427161e-01 2.86595e-02 2.16896e+00 * ----------------------------------------------------------------------------------------------------- 29 O 1 -1.334130981042110e+00 -1.357005667798039e+00 2.28747e-02 1.28983e-01 2 7.127635797066105e-01 7.827651395489781e-01 7.00016e-02 4.33034e-02 3 -3.419614946721534e+00 -3.566827935882837e+00 1.47213e-01 1.37637e-02 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.440151833799571e+00 -2.413308668531271e+00 2.68432e-02 1.49255e-01 2 -4.346727490346824e+00 -4.371261890385489e+00 2.45344e-02 8.38648e-01 * 3 2.910123797887735e+00 2.851748429569493e+00 5.83754e-02 9.56459e-02 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.600222008980808e+00 -3.974258902033405e+00 3.74037e-01 4.76941e-01 2 2.584467234230149e+00 2.497733051873729e+00 8.67342e-02 2.03569e-01 3 -4.140707208086345e+00 -4.181764074431202e+00 4.10569e-02 7.90629e-01 * ----------------------------------------------------------------------------------------------------- 32 N 1 2.837708221111369e+00 2.707469694488676e+00 1.30239e-01 2.10997e-01 2 -8.046135654936221e-01 -9.005698571789035e-01 9.59563e-02 3.63834e-01 3 -2.268198336215810e+00 -2.047435405901225e+00 2.20763e-01 3.36004e-01 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 7.71952e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.71952e+00 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 7.71952e+00 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.