!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 3.182334481953486e+00 3.182334482092889e+00 1.39402e-10 2.20520e-09 2 4.962599259376427e+00 4.962599259411554e+00 3.51275e-11 2.13655e-10 3 5.579717896678412e+00 5.579717896544307e+00 1.34105e-10 7.05229e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 2.278024653399792e+00 2.278024653107914e+00 2.91878e-10 7.07342e-10 2 -5.019465838224671e+00 -5.019465834693437e+00 3.53123e-09 6.65974e-09 3 1.643410843435649e+00 1.643410848811432e+00 5.37578e-09 1.09862e-08 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.791228939870560e+00 -2.791228932616433e+00 7.25413e-09 9.38676e-09 2 3.308570449359732e+00 3.308570449984573e+00 6.24841e-10 4.11147e-10 3 7.148098518483773e-01 7.148098464855135e-01 5.36286e-09 3.16547e-08 ----------------------------------------------------------------------------------------------------- 4 C 1 1.469381316266676e+00 1.469381316421085e+00 1.54408e-10 3.97811e-10 2 -4.184657324965730e+00 -4.184657324935625e+00 3.01048e-11 1.07821e-09 3 -3.492945149818544e+00 -3.492945149880465e+00 6.19207e-11 4.36050e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.650191469309560e+00 -1.650191478547846e+00 9.23829e-09 3.14904e-09 2 6.085484254640451e+00 6.085484254463382e+00 1.77069e-10 5.36708e-09 3 1.448362001146462e+00 1.448361991915138e+00 9.23132e-09 8.14788e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.252294771190881e+00 -2.252294770551604e+00 6.39277e-10 1.69474e-09 2 -3.077477898688057e+00 -3.077477895147627e+00 3.54043e-09 1.69666e-04 * 3 2.323522509390139e+00 2.323522503907744e+00 5.48239e-09 2.88287e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 -4.966847821377240e+00 -4.966847815898937e+00 5.47830e-09 3.24861e-09 2 8.437400204142962e+00 8.437400201690050e+00 2.45291e-09 2.45841e-10 3 5.860631687144812e+00 5.860631689372803e+00 2.22799e-09 1.50905e-08 ----------------------------------------------------------------------------------------------------- 8 C 1 5.974604987325395e+00 5.974604988976800e+00 1.65141e-09 1.73963e-09 2 4.144574581693970e+00 4.144574581455077e+00 2.38893e-10 3.53240e-09 3 1.858821173425643e+00 1.858821173842363e+00 4.16720e-10 2.49846e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 2.759401099242818e+00 2.759401099082540e+00 1.60278e-10 2.28622e-10 2 4.109138711103489e+00 4.109138711099006e+00 4.48264e-12 4.01892e-10 3 6.142291093700200e+00 6.142291093749343e+00 4.91429e-11 3.12186e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 7.375705832703240e-01 7.375705840430381e-01 7.72714e-10 1.44718e-09 2 -4.106253813905919e+00 -4.106253813877990e+00 2.79297e-11 3.97096e-05 * 3 4.512709218662328e+00 4.512709218408621e+00 2.53707e-10 2.77753e-05 * ----------------------------------------------------------------------------------------------------- 11 C 1 -2.818700743602346e+00 -2.818700746261189e+00 2.65884e-09 3.54365e-09 2 1.513929918988884e+00 1.513929921332005e+00 2.34312e-09 3.49646e-08 3 -1.872301654320551e+00 -1.872301655740745e+00 1.42019e-09 2.52196e-08 ----------------------------------------------------------------------------------------------------- 12 C 1 1.811386874148601e+00 1.811386873993429e+00 1.55172e-10 3.42879e-10 2 -5.323068502923274e+00 -5.323068502953479e+00 3.02052e-11 1.24537e-03 * 3 -1.778639702207502e+00 -1.778639702367313e+00 1.59811e-10 2.55304e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 4.075238793612746e+00 4.075238793597024e+00 1.57216e-11 5.53766e-10 2 5.376635181557411e+00 5.376635181489879e+00 6.75326e-11 3.89768e-09 3 7.256327484734873e+00 7.256327484767397e+00 3.25233e-11 2.72964e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.914087708574606e+00 -1.914087708682579e+00 1.07973e-10 2.71327e-10 2 -4.069730298666332e+00 -4.069730298712172e+00 4.58398e-11 2.89740e-09 3 1.427624664479573e+00 1.427624664599856e+00 1.20282e-10 7.00540e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 -7.716179681081487e+00 -7.716179681048342e+00 3.31450e-11 7.15795e-10 2 3.367660296402126e+00 3.367660295800092e+00 6.02034e-10 1.75119e-08 3 -1.603478267321613e+00 -1.603478267769229e+00 4.47616e-10 7.97281e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.715699873317738e+00 -4.715699873276099e+00 4.16387e-11 9.49093e-10 2 -5.869014070221387e+00 -5.869014070149892e+00 7.14948e-11 6.11002e-04 * 3 -2.640005249513432e+00 -2.640005249519534e+00 6.10267e-12 5.01364e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 6.850067450441252e+00 6.850067457632242e+00 7.19099e-09 1.03456e+00 * 2 4.351629526202946e+00 4.351629525181873e+00 1.02107e-09 1.17483e-08 3 2.289558324276626e+00 2.289558323692949e+00 5.83678e-10 7.82915e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 -5.038880912801654e+00 -5.038880890872512e+00 2.19291e-08 2.19129e-09 2 -5.392428715641945e+00 -5.392428714963984e+00 6.77961e-10 4.45976e-09 3 -2.393007961962020e-01 -2.393008202737589e-01 2.40776e-08 1.89834e-08 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.916600021855864e+00 -1.916600052978082e+00 3.11222e-08 4.08584e-08 2 6.457107940742100e+00 6.457107893555841e+00 4.71863e-08 1.01235e-08 3 -2.431127740831577e+00 -2.431127729331944e+00 1.14996e-08 7.68667e-08 * ----------------------------------------------------------------------------------------------------- 20 C 1 2.737758871200499e+00 2.737758855473352e+00 1.57271e-08 1.22388e-08 2 -3.951891714773351e+00 -3.951891713406771e+00 1.36658e-09 7.65064e-09 3 -3.740439639656447e+00 -3.740439613462341e+00 2.61941e-08 1.13674e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 5.833657627282816e+00 5.833657641074729e+00 1.37919e-08 1.16824e-07 * 2 1.260859714612705e+00 1.260859714221999e+00 3.90707e-10 6.37938e-09 3 -1.147927317302455e+00 -1.147927339454103e+00 2.21516e-08 6.25809e-08 * ----------------------------------------------------------------------------------------------------- 22 C 1 -3.478618495798762e+00 -3.478618495447526e+00 3.51236e-10 3.81475e-09 2 -8.399275611135973e+00 -8.399275605508587e+00 5.62739e-09 4.64927e-09 3 -3.385279159921287e+00 -3.385279175730394e+00 1.58091e-08 5.28024e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.901217477610543e+00 -1.901217477387697e+00 2.22845e-10 1.90074e-09 2 1.638236324079550e+00 1.638236313279857e+00 1.07997e-08 2.94662e-10 3 -4.811913358163029e+00 -4.811913341869499e+00 1.62935e-08 2.63973e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.147631105881597e+00 -3.147631067548642e+00 3.83330e-08 2.26905e-03 * 2 -2.655847235332905e+00 -2.655847187343625e+00 4.79893e-08 5.62074e-09 3 -1.463467397808560e+00 -1.463467389372169e+00 8.43639e-09 1.88981e-09 ----------------------------------------------------------------------------------------------------- 25 C 1 4.385606248643739e+00 4.385606248493358e+00 1.50381e-10 2.03686e-11 2 4.962608651954690e+00 4.962608651576427e+00 3.78263e-10 1.03405e-09 3 -1.296614991506766e+00 -1.296614991472791e+00 3.39750e-11 1.08429e-08 ----------------------------------------------------------------------------------------------------- 26 C 1 3.130554669263589e+00 3.130554669447704e+00 1.84115e-10 2.28497e-09 2 -4.312674165386530e+00 -4.312674165594141e+00 2.07611e-10 1.14844e-09 3 4.117223583805711e+00 4.117223583051682e+00 7.54030e-10 7.24766e-02 * ----------------------------------------------------------------------------------------------------- 27 C 1 -7.777900873045532e-01 -7.777900877124551e-01 4.07902e-10 2.66065e-09 2 8.553207429847991e+00 8.553207429012556e+00 8.35435e-10 1.04202e-08 3 -2.188150634473819e+00 -2.188150633107957e+00 1.36586e-09 4.43500e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 6.209547891109900e+00 6.209547891221314e+00 1.11414e-10 5.13709e-04 * 2 -7.449349204595155e+00 -7.449349204626745e+00 3.15898e-11 1.51547e-09 3 -2.954140483941701e+00 -2.954140483930876e+00 1.08242e-11 6.30092e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 5.139081239995154e+00 5.139081241965457e+00 1.97030e-09 1.40656e-08 2 2.099562184366260e+00 2.099562178144571e+00 6.22169e-09 1.61279e-09 3 -1.431951921163803e+00 -1.431951935469251e+00 1.43054e-08 1.81734e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.709796261471265e+00 -1.709796263252738e+00 1.78147e-09 1.85976e-08 2 -6.742678472915382e+00 -6.742678473630959e+00 7.15577e-10 4.33484e-03 * 3 -1.182925282760790e+00 -1.182925282616730e+00 1.44060e-10 6.27462e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.694479707596920e+00 -6.694479707561223e+00 3.56968e-11 1.69053e-09 2 5.265216656676714e+00 5.265216656733844e+00 5.71303e-11 5.53820e-09 3 -4.619428897741239e+00 -4.619428897938362e+00 1.97123e-10 6.54786e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.083971708511205e+00 -3.083971709111629e+00 6.00424e-10 2.38034e-08 2 -5.340608418371792e+00 -5.340608407470383e+00 1.09014e-08 6.71835e-09 3 -2.894972688079486e+00 -2.894972677919975e+00 1.01595e-08 2.04186e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.00616e-07 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 -8.151234922871112e-01 -8.151234922932042e-01 6.09301e-12 4.94430e-11 2 -1.149263093203492e+00 -1.149263093195505e+00 7.98650e-12 1.36621e-10 3 -1.108205948422054e+00 -1.108205948443636e+00 2.15823e-11 1.28857e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -9.329935813023653e-01 -9.329935812313426e-01 7.10227e-11 1.93228e-10 2 -1.042862219288138e+00 -1.042862219048068e+00 2.40071e-10 3.08520e-10 3 -1.672605693441742e+00 -1.672605693355321e+00 8.64204e-11 4.37594e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.397688290236306e+00 -4.397688290335275e+00 9.89697e-11 1.69191e-09 2 1.548712242793111e+00 1.548712242798996e+00 5.88463e-12 1.34054e-10 3 2.178636121653056e+00 2.178636121625435e+00 2.76215e-11 1.88823e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 1.938081408724631e+00 1.938081408801796e+00 7.71649e-11 1.65078e-10 2 -5.612911100431922e+00 -5.612911100354178e+00 7.77440e-11 2.16660e-10 3 -6.525186390820698e-01 -6.525186390907882e-01 8.71847e-12 1.15310e-05 * ----------------------------------------------------------------------------------------------------- 5 H 1 4.701095689840152e-01 4.701095689721638e-01 1.18514e-11 3.02451e-10 2 9.452806070098974e-02 9.452806067047431e-02 3.05154e-11 1.67023e-05 * 3 1.071090494191980e-01 1.071090494051379e-01 1.40601e-11 3.89507e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 7.702919736824040e-02 7.702919748394693e-02 1.15707e-10 4.12554e-10 2 1.251413164905882e+00 1.251413164889905e+00 1.59774e-11 8.47697e-06 * 3 5.354353699258785e-01 5.354353698056673e-01 1.20211e-10 6.54086e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -6.313704271074837e+00 -6.313704271068557e+00 6.27942e-12 2.02188e-10 2 -5.040948085009344e+00 -5.040948085150348e+00 1.41005e-10 5.57944e-10 3 3.967992147872248e+00 3.967992147836419e+00 3.58296e-11 1.58551e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.128804808143435e+00 -1.128804808031047e+00 1.12388e-10 1.44576e-10 2 -9.975654887767348e-01 -9.975654884937736e-01 2.82961e-10 1.13568e-10 3 -2.294500168971355e+00 -2.294500168889684e+00 8.16707e-11 1.22318e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 -2.068934003717903e+00 -2.068934003721600e+00 3.69749e-12 5.75588e-11 2 3.981383659213621e-01 3.981383659271154e-01 5.75329e-12 2.03969e-11 3 -7.105578160938318e-01 -7.105578161022569e-01 8.42504e-12 7.99996e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.049777274832774e+01 -1.049777274829549e+01 3.22569e-11 8.54131e-10 2 4.417141719258806e+00 4.417141719239044e+00 1.97620e-11 4.59769e-10 3 1.854818730926705e+00 1.854818731008814e+00 8.21088e-11 9.86542e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 5.641315694578157e+00 5.641315694488596e+00 8.95612e-11 1.39107e-09 2 6.359343933326129e+00 6.359343932738952e+00 5.87177e-10 1.67603e-03 * 3 -7.028130821702049e-01 -7.028130822292877e-01 5.90828e-11 6.35865e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 6.179864556237027e+00 6.179864556490774e+00 2.53746e-10 1.00227e-09 2 -2.233570742921401e+00 -2.233570742907597e+00 1.38036e-11 4.39419e-10 3 -6.143330086460292e+00 -6.143330086412692e+00 4.76001e-11 3.99827e-09 * ----------------------------------------------------------------------------------------------------- 13 H 1 3.891496131417117e+00 3.891496131379575e+00 3.75415e-11 2.07354e-10 2 8.965625705667845e-01 8.965625705521647e-01 1.46197e-11 1.46612e-10 3 -1.444310111556608e+00 -1.444310111564529e+00 7.92166e-12 1.92226e-05 * ----------------------------------------------------------------------------------------------------- 14 H 1 -1.365529622504179e+00 -1.365529622497731e+00 6.44840e-12 2.29656e-11 2 -1.669300577016152e+00 -1.669300577011356e+00 4.79594e-12 2.31080e-11 3 -5.479893447990057e-01 -5.479893447961957e-01 2.81009e-12 2.67806e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.068239403800735e-01 -4.068239403555362e-01 2.45374e-11 9.28916e-11 2 -6.331149710974079e+00 -6.331149711078710e+00 1.04632e-10 1.38831e-10 3 2.895997195343788e+00 2.895997195509630e+00 1.65842e-10 2.86821e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.427944627016968e+00 -1.427944627003524e+00 1.34439e-11 1.37144e-09 2 -1.659806710424625e+00 -1.659806710512367e+00 8.77420e-11 1.69041e-09 3 4.696161630782271e+00 4.696161630750144e+00 3.21272e-11 3.44114e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.043803806820089e+00 1.043803806840242e+00 2.01528e-11 3.53576e-10 2 -4.097273163511777e-01 -4.097273163589313e-01 7.75363e-12 4.80581e-11 3 -7.247481942805031e-01 -7.247481942778364e-01 2.66664e-12 1.82487e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.192948835787761e+00 -1.192948835833810e+00 4.60494e-11 2.48632e-10 2 -2.419352730636206e+00 -2.419352730661026e+00 2.48197e-11 1.09181e-10 3 2.234574319369141e+00 2.234574319257645e+00 1.11495e-10 5.32841e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.792130768838864e+00 -2.792130768814260e+00 2.46048e-11 5.10498e-11 2 6.838750797221347e+00 6.838750797220677e+00 6.69687e-13 5.58051e-11 3 3.030103150734151e-01 3.030103150182203e-01 5.51948e-11 1.02451e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 3.664421216370975e+00 3.664421216375905e+00 4.92983e-12 2.85780e-11 2 -4.591622174661547e+00 -4.591622174659544e+00 2.00284e-12 7.77023e-11 3 -1.807208842343326e+00 -1.807208842338006e+00 5.32041e-12 3.90377e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 7.679395271814721e+00 7.679395271691801e+00 1.22920e-10 4.88988e-10 2 1.332510869825221e+00 1.332510869737228e+00 8.79932e-11 1.15799e-09 3 -4.347000198180091e+00 -4.347000198148476e+00 3.16156e-11 3.48201e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 1.488581717105066e+00 1.488581716997449e+00 1.07618e-10 2.43731e-10 2 9.840620673791999e+00 9.840620674058759e+00 2.66759e-10 1.57928e-09 3 -3.481809470054895e+00 -3.481809470061822e+00 6.92646e-12 3.95643e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.028389102687163e+00 -1.028389102685286e+00 1.87650e-12 1.45932e-11 2 4.515333549801260e-01 4.515333549859126e-01 5.78654e-12 4.74307e-11 3 9.892428047084019e-02 9.892428047114621e-02 3.06019e-13 1.12270e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 5.354311540647287e+00 5.354311540679134e+00 3.18474e-11 1.65394e-10 2 5.420402517101313e+00 5.420402517082720e+00 1.85931e-11 1.70741e-10 3 1.892437433266309e-02 1.892437433840856e-02 5.74548e-12 7.19278e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.338042480331005e+00 -2.338042480387725e+00 5.67200e-11 2.51957e-05 * 2 3.018420501490000e+00 3.018420501424959e+00 6.50409e-11 5.66596e-11 3 5.768373394401467e+00 5.768373394416162e+00 1.46958e-11 1.42712e-05 * ----------------------------------------------------------------------------------------------------- 26 H 1 6.106774006988510e-01 6.106774005445975e-01 1.54253e-10 6.01375e-10 2 2.433975391098727e+00 2.433975391220398e+00 1.21671e-10 3.20070e-10 3 1.210245310474995e+00 1.210245310504088e+00 2.90925e-11 7.30669e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 2.744835385098158e+00 2.744835385086999e+00 1.11591e-11 2.67375e-10 2 4.132885548294322e+00 4.132885548217911e+00 7.64109e-11 2.53972e-10 3 -5.950612314631568e-02 -5.950612309380854e-02 5.25071e-11 2.05877e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.310432306434455e+00 1.310432306442479e+00 8.02380e-12 1.41409e-10 2 -3.072171367933227e+00 -3.072171367933438e+00 2.10942e-13 2.30318e-11 3 -4.230883444930823e+00 -4.230883444930097e+00 7.26530e-13 5.69811e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 2.412989312639957e+00 2.412989312764312e+00 1.24356e-10 1.91765e-10 2 -2.756358381536075e+00 -2.756358381613691e+00 7.76152e-11 4.43750e-10 3 2.062153535631157e+00 2.062153535605085e+00 2.60720e-11 3.10107e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -4.277926931365515e-02 -4.277926931685153e-02 3.19638e-12 2.69018e-11 2 2.538119254506528e-01 2.538119254453714e-01 5.28144e-12 2.13136e-11 3 2.233123712294730e-01 2.233123712199607e-01 9.51231e-12 8.60867e-12 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.385975129704426e+00 -4.385975129704775e+00 3.49054e-13 1.42609e-10 2 -5.870785229052381e+00 -5.870785229064507e+00 1.21254e-11 4.50009e-10 3 1.622251250905714e+00 1.622251250894310e+00 1.14040e-11 5.02229e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -3.371759543284953e+00 -3.371759543292158e+00 7.20535e-12 1.88406e-10 2 -3.831356708510279e+00 -3.831356708518136e+00 7.85683e-12 1.74572e-10 3 1.500677661211164e-01 1.500677661150118e-01 6.10456e-12 5.47338e-11 ----------------------------------------------------------------------------------------------------- * 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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.50211e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = N | a0 = 3.0916833877563477 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.887552992031776e-01 -1.887556189015601e-01 3.19698e-07 2.64886e-06 2 -2.713025567364362e+00 -2.713025752947090e+00 1.85583e-07 5.86652e-07 3 -8.573745993895669e-02 -8.573906709105317e-02 1.60715e-06 9.41645e-06 * ----------------------------------------------------------------------------------------------------- 2 N 1 3.320811715753532e+00 3.320812431277443e+00 7.15524e-07 6.67031e-02 * 2 6.701875079984504e+00 6.701878486664185e+00 3.40668e-06 6.64090e-02 * 3 1.499456889474501e+00 1.602656253109059e+00 1.03199e-01 1.62821e-01 * ----------------------------------------------------------------------------------------------------- 3 N 1 -3.466133707452848e+00 -3.466133834165284e+00 1.26712e-07 1.23123e-06 2 3.071418446061364e-01 3.072581572495802e-01 1.16313e-04 3.21198e-01 * 3 3.706380142698690e+00 3.776856289198147e+00 7.04761e-02 1.49651e-01 * ----------------------------------------------------------------------------------------------------- 4 N 1 2.119738012349484e+00 2.119737993379003e+00 1.89705e-08 1.18427e-07 2 3.366837148820809e+00 3.366837127618322e+00 2.12025e-08 1.22856e-07 3 1.637576280100991e+00 1.637576278628573e+00 1.47242e-09 7.99373e-08 ----------------------------------------------------------------------------------------------------- 5 N 1 2.112810735116307e+00 2.112810736459853e+00 1.34355e-09 1.34617e-08 2 -5.953794655742809e-01 -5.953793874729985e-01 7.81013e-08 1.02127e-06 3 -1.539292513943994e+00 -1.539292412944352e+00 1.01000e-07 1.13244e-06 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.286445456065873e+00 -2.286445475307326e+00 1.92415e-08 4.12609e-07 2 3.909699519945102e-01 3.909699516585376e-01 3.35973e-10 2.02719e-08 3 -8.782874746254405e-01 -8.782874532600274e-01 2.13654e-08 7.47002e-07 ----------------------------------------------------------------------------------------------------- 7 N 1 -3.283741397110285e+00 -3.283741354606818e+00 4.25035e-08 8.15526e-07 2 -2.132387724159034e-01 -2.132391492293820e-01 3.76813e-07 5.25234e-07 3 3.777672619589522e-01 3.777672653138133e-01 3.35486e-09 1.01137e-07 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.036699138642252e+01 -1.036672559613386e+01 2.65790e-04 6.64657e-02 * 2 9.980604337709275e+00 9.980604407203545e+00 6.94943e-08 7.98993e-07 3 7.762579340460717e+00 8.013906808218607e+00 2.51327e-01 3.15026e-01 * ----------------------------------------------------------------------------------------------------- 9 N 1 2.580079283629042e+00 2.580079286605565e+00 2.97652e-09 1.78753e-08 2 1.951728077429144e+00 1.951728077341227e+00 8.79170e-11 1.55151e-08 3 1.699444085848741e+00 1.699444084082007e+00 1.76673e-09 4.58737e-08 ----------------------------------------------------------------------------------------------------- 10 N 1 2.037242935247518e+00 2.037242938410236e+00 3.16272e-09 1.26122e-07 2 -1.523778185771642e+00 -1.523778188021906e+00 2.25026e-09 8.05059e-08 3 2.827904047536002e+00 2.827904048160058e+00 6.24056e-10 3.51532e-08 ----------------------------------------------------------------------------------------------------- 11 N 1 5.786239046861127e+00 5.786240180112575e+00 1.13325e-06 2.39002e-06 2 -7.805252517596164e+00 -7.805251937023722e+00 5.80572e-07 2.18222e-06 3 8.918715965877285e+00 8.918715965142518e+00 7.34767e-10 9.23750e-08 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.833412836148430e+00 -1.833412836636228e+00 4.87798e-10 3.93514e-10 2 -3.754407763707241e+00 -3.754407766137781e+00 2.43054e-09 2.43938e-08 3 -9.861353841164684e-02 -9.861353857460675e-02 1.62960e-10 7.21387e-08 ----------------------------------------------------------------------------------------------------- 13 N 1 -3.735765343090413e+00 -3.735765359069605e+00 1.59792e-08 1.48994e-07 2 -7.069831342790211e+00 -7.069830964507221e+00 3.78283e-07 3.17076e-06 3 2.500360367768178e+00 2.500359845754874e+00 5.22013e-07 1.16486e-06 ----------------------------------------------------------------------------------------------------- 14 N 1 1.009207106492702e+00 1.009207105644032e+00 8.48670e-10 1.55253e-09 2 2.070171076950917e+00 2.070171076803331e+00 1.47585e-10 5.48237e-04 * 3 5.735605238389094e-02 5.735605259437571e-02 2.10485e-10 2.91667e-09 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.158841255959345e+00 -1.158841098127545e+00 1.57832e-07 1.11524e-06 2 -1.540888986014165e+00 -1.540888895298312e+00 9.07159e-08 6.13108e-07 3 3.614405525144799e+00 3.614405527352823e+00 2.20802e-09 8.74210e-02 * ----------------------------------------------------------------------------------------------------- 16 N 1 -4.494091363260591e+00 -4.494091358902817e+00 4.35777e-09 8.59398e-02 * 2 -3.811735250640302e+00 -3.811735232898018e+00 1.77423e-08 1.04316e-07 3 7.129809172304770e-01 7.129809188087174e-01 1.57824e-09 2.56427e-08 ----------------------------------------------------------------------------------------------------- 17 N 1 4.340701888489577e+00 4.340701936091934e+00 4.76024e-08 1.38853e-05 * 2 8.477017539132181e-01 8.477017554748482e-01 1.56163e-09 4.11992e-08 3 1.623320898347113e+00 1.623320904309348e+00 5.96224e-09 1.35134e-07 ----------------------------------------------------------------------------------------------------- 18 N 1 1.275142001059760e+01 1.275141991499263e+01 9.56050e-08 4.64559e-07 2 1.528462534481816e+01 1.528462530490301e+01 3.99152e-08 4.24074e-07 3 -1.176896597418930e+01 -1.176896604842645e+01 7.42372e-08 3.91404e-07 ----------------------------------------------------------------------------------------------------- 19 N 1 -3.771903542166035e+00 -3.771903541365088e+00 8.00947e-10 1.23222e-08 2 8.716076189455833e-01 8.716075949696956e-01 2.39759e-08 1.42273e-06 3 3.027942962640101e+00 3.027942941207590e+00 2.14325e-08 1.39021e-07 ----------------------------------------------------------------------------------------------------- 20 N 1 3.155311634377652e-01 3.155311738828780e-01 1.04451e-08 5.56158e-08 2 -3.447464343255739e+00 -3.447464340239692e+00 3.01605e-09 7.28411e-08 3 -2.291547532295485e-01 -2.291547549566922e-01 1.72714e-09 3.40030e-07 ----------------------------------------------------------------------------------------------------- 21 N 1 5.479310505263046e+00 5.479310491836088e+00 1.34270e-08 1.59211e-04 * 2 5.864216044597241e+00 5.864215266239211e+00 7.78358e-07 1.36999e-04 * 3 -2.386261153862602e+00 -2.386260667812789e+00 4.86050e-07 5.55290e-06 ----------------------------------------------------------------------------------------------------- 22 N 1 -3.846693015676879e+00 -3.846697120718756e+00 4.10504e-06 9.79285e-04 * 2 2.505054531326738e+00 2.505054542477919e+00 1.11512e-08 2.91260e-07 3 -2.609927107152822e+00 -2.609927869136716e+00 7.61984e-07 3.05710e-06 ----------------------------------------------------------------------------------------------------- 23 N 1 -3.344187771095258e-01 -3.344187498914339e-01 2.72181e-08 3.71515e-08 2 3.905519494744614e-01 3.905519211943235e-01 2.82801e-08 3.28346e-08 3 -4.818753888251354e-01 -4.818753980656966e-01 9.24056e-09 1.98927e-08 ----------------------------------------------------------------------------------------------------- 24 N 1 -2.735766310298539e+00 -2.735766368199505e+00 5.79010e-08 4.98175e-07 2 -5.859451984407381e+00 -5.859451980829845e+00 3.57754e-09 8.79528e-02 * 3 5.609391273491421e-02 5.609401421609812e-02 1.01481e-07 2.00401e-06 ----------------------------------------------------------------------------------------------------- 25 N 1 3.565666601285939e+00 3.565666626922539e+00 2.56366e-08 1.22412e-07 2 3.735972631409014e+00 3.735972641685153e+00 1.02761e-08 2.93581e-08 3 -2.822014649936412e+00 -2.822014646763970e+00 3.17244e-09 1.34504e-01 * ----------------------------------------------------------------------------------------------------- 26 N 1 2.287288159641185e+00 2.287288101753393e+00 5.78878e-08 1.04124e-06 2 -3.006188607490735e+00 -3.006188615169266e+00 7.67853e-09 4.58346e-07 3 -5.565355352366171e+00 -5.565355352368760e+00 2.58904e-12 6.39210e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 1.149277322967585e+00 1.149277314894824e+00 8.07276e-09 1.03261e-07 2 -3.789583648264230e+00 -3.789583672955259e+00 2.46910e-08 1.71137e-07 3 -5.637032145868334e+00 -5.637032121476781e+00 2.43916e-08 3.77183e-08 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.721590725786785e+00 -1.721590725389614e+00 3.97171e-10 3.61451e-09 2 -1.706997870074565e+00 -1.706997868845783e+00 1.22878e-09 8.36987e-08 3 1.156706905320268e+00 1.156706906222174e+00 9.01906e-10 1.22319e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 -6.833413346659570e+00 -6.833413354668830e+00 8.00926e-09 2.89676e-07 2 -9.547836370256588e+00 -9.547836215638201e+00 1.54618e-07 3.83024e-06 3 -6.598174231154531e+00 -6.598171496275407e+00 2.73488e-06 6.20301e-04 * ----------------------------------------------------------------------------------------------------- 30 N 1 -6.615077499163270e-01 -6.615077411201520e-01 8.79618e-09 2.02458e-08 2 1.382494699352051e+00 1.382494698945208e+00 4.06843e-10 1.21233e-08 3 4.802503315507035e+00 4.802503315364423e+00 1.42612e-10 1.58823e-08 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.665872976305918e+00 -1.665872968661831e+00 7.64409e-09 5.22857e-08 2 3.227842867425372e+00 3.227842865674246e+00 1.75113e-09 2.86780e-08 3 -3.027693732094358e+00 -3.027693772084975e+00 3.99906e-08 1.86067e-07 ----------------------------------------------------------------------------------------------------- 32 N 1 3.530020001500656e+00 3.530020004036238e+00 2.53558e-09 9.65278e-08 2 -2.494334283133605e+00 -2.494334260255881e+00 2.28777e-08 4.42455e-08 3 -2.253109395433390e+00 -2.253109413078403e+00 1.76450e-08 5.26370e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.80913e-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 = O | a0 = 2.95644474029541 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 1.200229693451806e-01 1.200229694992611e-01 1.54081e-10 1.28635e-08 2 -3.677339035405593e-01 -3.677339030666163e-01 4.73943e-10 1.19569e-09 3 1.812889682342355e-01 1.812889689606314e-01 7.26396e-10 1.56597e-08 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.693504585901543e+00 -1.693504586308330e+00 4.06788e-10 2.12486e-08 2 1.688798034830878e+00 1.688798033146339e+00 1.68454e-09 3.62133e-08 3 -6.212464324987974e-01 -6.212464334748229e-01 9.76025e-10 4.51864e-08 ----------------------------------------------------------------------------------------------------- 3 O 1 -8.025972860259404e-01 -8.025972850155745e-01 1.01037e-09 1.19524e-08 2 -3.684964397301262e+00 -3.684964391212877e+00 6.08839e-09 2.38045e-08 3 -7.148205477326846e-01 -7.148205468279838e-01 9.04701e-10 8.88774e-09 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.447785238774263e+00 -2.447785238626323e+00 1.47940e-10 7.52654e-09 2 6.085389596418174e-01 6.085389624641028e-01 2.82229e-09 3.63075e-08 3 -1.999089371129246e-01 -1.999089298051133e-01 7.30781e-09 6.84165e-08 ----------------------------------------------------------------------------------------------------- 5 O 1 2.751377452044682e+00 2.751377451206771e+00 8.37911e-10 1.26746e-08 2 -1.924582838204541e-02 -1.924582852738487e-02 1.45339e-10 1.96438e-03 * 3 2.883008686219242e-01 2.883008691835171e-01 5.61593e-10 1.25272e-08 ----------------------------------------------------------------------------------------------------- 6 O 1 7.702266696706495e-01 7.702266695159076e-01 1.54742e-10 1.80962e-07 2 -1.992541153414981e+00 -1.992541152954448e+00 4.60533e-10 2.42283e-03 * 3 -3.855840408917675e-01 -3.855840404709761e-01 4.20791e-10 1.73725e-08 ----------------------------------------------------------------------------------------------------- 7 O 1 -8.637496768860650e-01 -8.637496771387830e-01 2.52718e-10 1.19942e-09 2 1.594829066909159e-01 1.594829078288590e-01 1.13794e-09 4.15892e-08 3 1.632019519907810e+00 1.632019520599232e+00 6.91422e-10 1.62065e-08 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.532708163745440e+00 -1.532708165183493e+00 1.43805e-09 4.23037e-08 2 -5.085939977406694e+00 -5.085939980574413e+00 3.16772e-09 1.87042e-07 3 -2.606388098308536e-01 -2.606388104294023e-01 5.98549e-10 3.79470e-08 ----------------------------------------------------------------------------------------------------- 9 O 1 2.013566229202235e+00 2.013566228114209e+00 1.08803e-09 2.80168e-09 2 2.796666831994566e+00 2.796666829533747e+00 2.46082e-09 6.22940e-09 3 4.854272392118667e-01 4.854272378220774e-01 1.38979e-09 3.41330e-08 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.716348835412154e+00 -2.716348826637862e+00 8.77429e-09 2.55711e-08 2 -1.965962545850936e+00 -1.965962547971397e+00 2.12046e-09 1.61487e-08 3 3.120345289756052e+00 3.120345300481287e+00 1.07252e-08 2.92635e-07 ----------------------------------------------------------------------------------------------------- 11 O 1 -8.429087477096026e-01 -8.429087386793737e-01 9.03023e-09 5.63731e-08 2 2.139519378823711e+00 2.139519403155070e+00 2.43314e-08 6.39002e-07 * 3 -2.334430902953860e+00 -2.334430898512403e+00 4.44146e-09 1.91006e-03 * ----------------------------------------------------------------------------------------------------- 12 O 1 2.407487958540008e+00 2.407487966048672e+00 7.50866e-09 2.86354e-07 2 -5.705682266019264e-01 -5.705682323614089e-01 5.75948e-09 3.21815e-07 3 -2.626542722888206e+00 -2.626542722319765e+00 5.68441e-10 2.56352e-08 ----------------------------------------------------------------------------------------------------- 13 O 1 -5.669071589774067e-01 -5.669071593740734e-01 3.96667e-10 1.23872e-08 2 3.817346418200638e+00 3.817346418877054e+00 6.76416e-10 1.52006e-08 3 1.713330675779942e+00 1.713330675986996e+00 2.07053e-10 7.51283e-08 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.196480115261030e+00 -1.196480115620759e+00 3.59729e-10 1.83736e-09 2 2.578330115279336e-01 2.578330118429901e-01 3.15057e-10 3.02862e-09 3 4.923672724314861e-01 4.923672720921486e-01 3.39337e-10 1.07427e-08 ----------------------------------------------------------------------------------------------------- 15 O 1 1.208934473361829e+00 1.208934472026613e+00 1.33522e-09 1.75716e-08 2 3.062626252216841e-02 3.062626431950820e-02 1.79734e-09 4.31508e-02 * 3 -3.257025853803053e-01 -3.257025887847651e-01 3.40446e-09 2.13980e-08 ----------------------------------------------------------------------------------------------------- 16 O 1 4.870126647457825e-01 4.870126573898090e-01 7.35597e-09 5.26961e-07 * 2 1.439973574791728e+00 1.439973570921667e+00 3.87006e-09 3.02713e-07 3 -2.483870197618140e-01 -2.483870213437941e-01 1.58198e-09 1.94132e-07 ----------------------------------------------------------------------------------------------------- 17 O 1 4.395499161184769e-01 4.395499159448628e-01 1.73614e-10 9.50722e-04 * 2 -1.463147112833982e+00 -1.463147112576916e+00 2.57066e-10 2.25656e-08 3 -2.609016394809593e-01 -2.609016392402802e-01 2.40679e-10 4.14454e-09 ----------------------------------------------------------------------------------------------------- 18 O 1 5.096604214560577e+00 5.096604211399550e+00 3.16103e-09 1.60162e-08 2 -1.441707587209184e+00 -1.441707576931079e+00 1.02781e-08 7.14498e-10 3 6.030869652659799e+00 6.030869643039564e+00 9.62024e-09 1.28145e-07 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.747043392972804e+00 -2.747043393126661e+00 1.53857e-10 1.32746e-09 2 2.024546550819347e+00 2.024546550656040e+00 1.63306e-10 5.16412e-09 3 -1.826066667115936e+00 -1.826066663381854e+00 3.73408e-09 1.70648e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 2.050058000788040e+00 2.050058003127499e+00 2.33946e-09 1.88220e-07 2 7.931110859443010e-01 7.931110885768125e-01 2.63251e-09 2.65176e-09 3 7.768069384510895e-01 7.768069437551902e-01 5.30410e-09 1.48744e-08 ----------------------------------------------------------------------------------------------------- 21 O 1 1.366474576596223e+00 1.366474580517254e+00 3.92103e-09 1.04843e-07 2 -3.431329657015641e-01 -3.431329769503709e-01 1.12488e-08 6.38879e-09 3 -1.746087236324277e+00 -1.746087237020483e+00 6.96206e-10 7.76014e-04 * ----------------------------------------------------------------------------------------------------- 22 O 1 -1.456386687109779e+00 -1.456386687959981e+00 8.50201e-10 9.14468e-09 2 -2.366204242066986e+00 -2.366204240226355e+00 1.84063e-09 3.95748e-08 3 1.683265563404946e+00 1.683265564734630e+00 1.32968e-09 7.12023e-08 ----------------------------------------------------------------------------------------------------- 23 O 1 4.019483001895974e-01 4.019482972047111e-01 2.98489e-09 9.60805e-09 2 5.967112518103288e-01 5.967112497593451e-01 2.05098e-09 7.01289e-09 3 -5.658891280707888e-01 -5.658891277601084e-01 3.10680e-10 5.63468e-09 ----------------------------------------------------------------------------------------------------- 24 O 1 1.556748091186811e+00 1.556748103650575e+00 1.24638e-08 8.40057e-08 2 9.995992474730260e-01 9.995992500614748e-01 2.58845e-09 7.12997e-07 * 3 -2.319053859220420e+00 -2.319053853691542e+00 5.52888e-09 7.27540e-08 ----------------------------------------------------------------------------------------------------- 25 O 1 1.435995604482982e+00 1.435995604703990e+00 2.21007e-10 1.43905e-01 * 2 3.656617389759084e+00 3.656617393439471e+00 3.68039e-09 4.95045e-08 3 2.537807913162855e+00 2.537807919424387e+00 6.26153e-09 9.37754e-08 ----------------------------------------------------------------------------------------------------- 26 O 1 1.654567507724281e+00 1.654567514370866e+00 6.64658e-09 2.15573e-07 2 -1.786241242898379e+00 -1.786241254579640e+00 1.16813e-08 1.01653e-07 3 8.352463292246192e-01 8.352463435216575e-01 1.42970e-08 3.05057e-08 ----------------------------------------------------------------------------------------------------- 27 O 1 -3.360127246516119e+00 -3.360127260689000e+00 1.41729e-08 4.23373e-08 2 -1.164597966463042e+00 -1.164597960370660e+00 6.09238e-09 3.23899e-08 3 -7.105854913550072e-02 -7.105855315876544e-02 4.02326e-09 5.24934e-08 ----------------------------------------------------------------------------------------------------- 28 O 1 4.554646857190646e-01 4.554646873240393e-01 1.60497e-09 2.94384e-05 * 2 -1.187155861018027e+00 -1.187155857037984e+00 3.98004e-09 3.05710e-08 3 -1.025859664999903e+00 -1.025859662698194e+00 2.30171e-09 1.18909e-08 ----------------------------------------------------------------------------------------------------- 29 O 1 1.457315347816046e+00 1.457315344885361e+00 2.93068e-09 4.19364e-08 2 3.620479964114635e+00 3.620479951484225e+00 1.26304e-08 2.25898e-07 3 -2.068056637737842e+00 -2.068056637142019e+00 5.95823e-10 2.00606e-08 ----------------------------------------------------------------------------------------------------- 30 O 1 -2.481346177257149e+00 -2.481346177147851e+00 1.09298e-10 2.12685e-08 2 -8.395570412454968e-01 -8.395570410139216e-01 2.31575e-10 6.24758e-09 3 -1.430468451456122e-01 -1.430468459303709e-01 7.84759e-10 1.26706e-08 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.552489176726688e+00 -1.552489180759665e+00 4.03298e-09 8.66405e-08 2 -5.291820431334177e-02 -5.291820521266758e-02 8.99326e-10 1.17869e-09 3 -2.615632333560095e-01 -2.615632282543508e-01 5.10166e-09 7.10537e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.412972172816481e+00 -1.412972179631773e+00 6.81529e-09 1.01654e-08 2 -2.982326126966675e-01 -2.982326126889052e-01 7.76224e-12 6.71997e-08 3 -1.772230771208165e+00 -1.772230777420641e+00 6.21248e-09 2.48985e-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 = ----------------------- = 5.66190e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = 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 -4.998668658514443e-02 -5.007563047361319e-02 8.89439e-05 7.12085e-08 2 8.196652185921697e-01 8.197295334819159e-01 6.43149e-05 5.28962e-06 3 5.850580387178261e-01 5.850400410965886e-01 1.79976e-05 3.05336e-02 * ----------------------------------------------------------------------------------------------------- 2 H 1 -1.010499763269916e-01 -1.013919307315522e-01 3.41954e-04 1.34687e-07 2 6.928072405704427e-02 6.944662785106569e-02 1.65904e-04 1.28040e-07 3 -1.286184515038234e-01 -1.283732837441930e-01 2.45168e-04 1.03241e-05 ----------------------------------------------------------------------------------------------------- 3 H 1 1.478331048709177e-01 1.477448196518358e-01 8.82852e-05 1.24777e-08 2 -2.616274897917996e-01 -2.615779782982505e-01 4.95115e-05 3.23256e-07 3 -2.215334153009672e-01 -2.214445393564173e-01 8.88759e-05 4.75910e-08 ----------------------------------------------------------------------------------------------------- 4 N 1 5.811750472379899e-01 5.812017588301530e-01 2.67116e-05 5.43925e-07 2 -1.089907425930057e+00 -1.090014090453551e+00 1.06665e-04 7.33649e-07 3 9.738833522702903e-01 9.738695135152410e-01 1.38388e-05 2.30321e-06 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.190830865871936e-03 -4.213776099490724e-03 2.29452e-05 2.52933e-07 2 -5.980594642790431e-02 -5.983663334471453e-02 3.06869e-05 7.09176e-06 3 -2.460318994069821e-02 -2.463445894235409e-02 3.12690e-05 9.27751e-07 ----------------------------------------------------------------------------------------------------- 6 N 1 -2.697785980433631e+00 -2.698018674129351e+00 2.32694e-04 1.34183e-06 2 2.971592860632933e+00 2.971561222496187e+00 3.16381e-05 4.54376e-06 3 -4.717189820581895e-01 -4.718729783927841e-01 1.53996e-04 8.19638e-08 ----------------------------------------------------------------------------------------------------- 7 H 1 2.692641644441205e-01 2.693313786321735e-01 6.72142e-05 2.70095e-07 2 2.937027504552998e-01 2.939445097009936e-01 2.41759e-04 1.55728e-05 3 7.470500337309567e-02 7.485381110648667e-02 1.48808e-04 3.71687e-07 ----------------------------------------------------------------------------------------------------- 8 O 1 2.846549178527462e+00 2.846596043826727e+00 4.68653e-05 1.08606e-01 * 2 4.212231766795895e+00 4.212159457952759e+00 7.23088e-05 1.10563e-01 * 3 1.911846482617612e+00 1.911770199096348e+00 7.62835e-05 2.39774e-06 ----------------------------------------------------------------------------------------------------- 9 O 1 1.530611546750876e+00 1.530864056590157e+00 2.52510e-04 2.64884e-06 2 3.760289003745113e+00 3.760533108488914e+00 2.44105e-04 7.51044e-06 3 1.205829697514471e+00 1.205767995298022e+00 6.17022e-05 1.05685e-05 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.446818783547712e+00 -2.446940762582046e+00 1.21979e-04 1.87313e-07 2 -2.248849221129205e+00 -2.248988498290771e+00 1.39277e-04 1.44087e-06 3 7.990239998750103e-01 7.990135163173090e-01 1.04836e-05 4.61045e-07 ----------------------------------------------------------------------------------------------------- 11 O 1 1.706314716767827e+00 1.706142055618469e+00 1.72661e-04 4.43324e-06 2 3.733546405703835e+00 3.734102118319824e+00 5.55713e-04 3.18263e-06 3 3.105605590813098e+00 3.105630704515261e+00 2.51137e-05 2.29328e-06 ----------------------------------------------------------------------------------------------------- 12 C 1 1.661686158316604e+00 1.661636924477013e+00 4.92338e-05 3.54043e-06 2 -1.733097056603151e+00 -1.733377092299957e+00 2.80036e-04 3.95677e-06 3 -1.239430959642500e+00 -1.239603245283254e+00 1.72286e-04 7.76750e-07 ----------------------------------------------------------------------------------------------------- 13 C 1 5.379060275314095e+00 5.379430565019037e+00 3.70290e-04 2.16553e-02 * 2 -1.997582656358613e+00 -1.997543890262842e+00 3.87661e-05 4.54750e-02 * 3 1.281140858217679e+00 1.281499214442300e+00 3.58356e-04 2.91270e-06 ----------------------------------------------------------------------------------------------------- 14 N 1 -2.082439833060662e+00 -2.082568080040546e+00 1.28247e-04 4.28135e-06 2 -1.648687639256170e+00 -1.648658988629950e+00 2.86506e-05 1.11842e-06 3 7.140412712403268e-01 7.140289208624502e-01 1.23504e-05 2.60160e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 -3.044508968318659e+00 -3.044548883121871e+00 3.99148e-05 5.33986e-03 * 2 -1.103812660487559e+00 -1.103726320361929e+00 8.63401e-05 9.14650e-06 3 -5.555528231909105e-01 -5.555406498737856e-01 1.21733e-05 9.88593e-07 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.123700572678486e-01 -1.123210166518734e-01 4.90406e-05 3.39991e-06 2 -1.772092219079203e+00 -1.772306373365200e+00 2.14154e-04 3.49289e-06 3 3.537238000834581e+00 3.537234263512863e+00 3.73732e-06 5.22180e-04 * ----------------------------------------------------------------------------------------------------- 17 N 1 2.471638355276596e-01 2.471651382244977e-01 1.30270e-06 3.35046e-07 2 -4.668651207315473e-01 -4.668472013569144e-01 1.79194e-05 7.11929e-04 * 3 1.527508486721637e+00 1.527472651258185e+00 3.58355e-05 1.35865e-07 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.356499564256993e+00 -1.356492821184280e+00 6.74307e-06 1.54928e-06 2 -1.452416989206323e+00 -1.452406154820253e+00 1.08344e-05 4.31020e-07 3 -2.822166015370723e-01 -2.821660661467063e-01 5.05354e-05 3.63220e-06 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.189682723210058e+00 -1.189646882007011e+00 3.58412e-05 4.88654e-07 2 1.634256573124920e-01 1.634944170819453e-01 6.87598e-05 3.78800e-07 3 -2.453941254470540e+00 -2.453897448814661e+00 4.38057e-05 3.57488e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 -3.264413518248808e-01 -3.264878941470632e-01 4.65423e-05 1.18126e-05 2 1.717421453647946e-01 1.716086575113234e-01 1.33488e-04 3.75761e-06 3 3.222130092624235e-01 3.222038212811371e-01 9.18798e-06 4.54358e-08 ----------------------------------------------------------------------------------------------------- 21 N 1 1.582149082688769e+00 1.582191168062007e+00 4.20854e-05 7.37771e-03 * 2 -7.682188422731674e-02 -7.675277418130345e-02 6.91100e-05 3.24184e-07 3 1.519000037503923e+00 1.519079036059064e+00 7.89986e-05 2.44309e-06 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.222825996743646e-01 -5.222827262592338e-01 1.26585e-07 5.01332e-07 2 -3.263306253664227e-01 -3.263584477047747e-01 2.78223e-05 2.44839e-07 3 1.911984018947133e+00 1.912012526216722e+00 2.85073e-05 3.44977e-06 ----------------------------------------------------------------------------------------------------- 23 O 1 -1.823178561185204e+00 -1.823276603326921e+00 9.80421e-05 3.29083e-06 2 1.570615772515427e+00 1.570640097046794e+00 2.43245e-05 6.76034e-05 * 3 -1.590334144968773e+00 -1.590376448684222e+00 4.23037e-05 4.69992e-06 ----------------------------------------------------------------------------------------------------- 24 C 1 2.744678027396866e+00 2.744804382291755e+00 1.26355e-04 1.63742e-01 * 2 8.018422544887387e-01 8.017089344261076e-01 1.33320e-04 6.49177e-06 3 -1.465639602785559e+00 -1.465801764976803e+00 1.62162e-04 7.69983e-06 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.129288893403415e-01 -3.129474762767692e-01 1.85869e-05 2.14096e-06 2 1.087246209410163e-01 1.087465906013726e-01 2.19697e-05 5.86002e-07 3 7.803867585907320e-03 7.636876462253497e-03 1.66991e-04 4.70554e-07 ----------------------------------------------------------------------------------------------------- 26 C 1 1.076854027807481e+00 1.076908484517352e+00 5.44567e-05 1.48750e-06 2 -2.402474717625064e+00 -2.402732461129792e+00 2.57744e-04 1.06859e-04 * 3 -3.401594137811738e+00 -3.401483575762560e+00 1.10562e-04 3.91397e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 5.070528073800666e-03 5.173025242142847e-03 1.02497e-04 1.01488e-06 2 -8.442129336809329e-02 -8.411787235321103e-02 3.03421e-04 1.99370e-05 3 4.663133220937151e-02 4.663222722388976e-02 8.95015e-07 2.73197e-06 ----------------------------------------------------------------------------------------------------- 28 O 1 9.103501061508528e-01 9.105734310897162e-01 2.23325e-04 1.12644e-05 2 -1.387534215791516e-01 -1.391333393913445e-01 3.79918e-04 1.29472e-07 3 -9.919284286058325e-01 -9.923457551703528e-01 4.17327e-04 8.17485e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.410399285042921e+00 -1.410353201914552e+00 4.60831e-05 4.00789e-06 2 7.758743836530960e-01 7.760765924412107e-01 2.02209e-04 6.23762e-03 * 3 -3.236551990176424e+00 -3.236522422108781e+00 2.95681e-05 6.08835e-04 * ----------------------------------------------------------------------------------------------------- 30 C 1 -2.404472054677447e+00 -2.404543798206444e+00 7.17435e-05 5.38435e-06 2 -4.401260831066891e+00 -4.401297890608862e+00 3.70595e-05 1.01488e-05 3 2.842588173296749e+00 2.842598105847234e+00 9.93255e-06 2.94089e-06 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.554535248906596e+00 -3.554576077675245e+00 4.08288e-05 1.67320e-05 2 2.511915685612267e+00 2.511852655350076e+00 6.30303e-05 3.71295e-06 3 -4.210931420035152e+00 -4.211021492761590e+00 9.00727e-05 5.01756e-06 ----------------------------------------------------------------------------------------------------- 32 N 1 2.750811594650000e+00 2.750907192627189e+00 9.55980e-05 4.83374e-06 2 -6.996420516356548e-01 -6.998429672183512e-01 2.00916e-04 4.75094e-06 3 -2.091505818972955e+00 -2.091618121090477e+00 1.12302e-04 6.45070e-06 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 2.18664e-02 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.18664e-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 2.18664e-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.