!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 Supported species : C Si 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 = 3.226238250732422 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 9.299412691825292e+00 9.299412691835640e+00 1.03473e-11 5.93818e-11 2 4.834854777910947e+00 4.834854777906505e+00 4.44267e-12 2.63389e-11 3 5.571004426382222e+00 5.571004426388900e+00 6.67821e-12 2.44329e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -1.940834946544261e+00 -1.940834946533206e+00 1.10545e-11 1.22842e-11 2 4.146115515043850e-01 4.146115515087195e-01 4.33453e-12 4.36640e-10 * 3 3.171865346952078e+00 3.171865346952566e+00 4.88054e-13 9.75353e-12 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.550597014866532e+00 -2.550597014866966e+00 4.33875e-13 3.28666e-11 2 3.829171163576149e+00 3.829171163580686e+00 4.53726e-12 2.45204e-11 3 -6.327796134640264e+00 -6.327796134638701e+00 1.56231e-12 3.97478e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 5.339215169555818e+00 5.339215169561435e+00 5.61773e-12 4.52207e-11 2 5.733363225096113e+00 5.733363225095910e+00 2.03393e-13 9.37339e-11 3 3.837509362171049e-01 3.837509362211552e-01 4.05037e-12 2.32462e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -9.532691500196749e-01 -9.532691500163609e-01 3.31402e-12 1.45318e-11 2 4.762230459393053e+00 4.762230459381700e+00 1.13527e-11 1.03896e-10 3 5.048112917486708e+00 5.048112917493643e+00 6.93490e-12 1.15510e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -4.151378320076640e+00 -4.151378320074156e+00 2.48424e-12 1.79158e-10 2 -5.116375623098032e+00 -5.116375623100428e+00 2.39542e-12 2.34213e-11 3 3.506036957628968e+00 3.506036957635301e+00 6.33360e-12 3.74665e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.624144736732244e+00 -2.624144736732600e+00 3.56160e-13 2.98352e-11 2 1.829124172392036e+00 1.829124172391494e+00 5.42455e-13 9.34119e-12 3 -4.359302721451883e+00 -4.359302721453582e+00 1.69909e-12 5.53451e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -6.821015737606373e-01 -6.821015737675048e-01 6.86751e-12 1.16963e-10 2 1.178547811290768e+00 1.178547811279235e+00 1.15326e-11 1.33079e-10 3 3.860086603597069e-01 3.860086603567026e-01 3.00432e-12 1.80555e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.254276824454127e+00 1.254276824437934e+00 1.61930e-11 1.63998e-11 2 -1.854390361571953e+00 -1.854390361570567e+00 1.38600e-12 1.78089e-11 3 4.151845252181464e+00 4.151845252131448e+00 5.00160e-11 1.05620e-04 * ----------------------------------------------------------------------------------------------------- 10 C 1 -2.675308385484753e+00 -2.675308385484604e+00 1.48770e-13 6.54636e-11 2 -1.454923766574878e+00 -1.454923766576246e+00 1.36779e-12 5.97122e-12 3 1.117599888498865e+00 1.117599888493448e+00 5.41744e-12 1.75431e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -5.211066551707304e+00 -5.211066551690868e+00 1.64357e-11 1.55450e-10 2 -7.754762316255858e+00 -7.754762316251007e+00 4.85123e-12 3.92303e-10 * 3 -3.748318576265578e+00 -3.748318576267047e+00 1.46905e-12 2.05506e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 1.682189360909128e+00 1.682189360899480e+00 9.64717e-12 1.17275e-10 2 -1.800884205317823e+00 -1.800884205319822e+00 1.99907e-12 2.29337e-11 3 -1.344877856261609e+00 -1.344877856258874e+00 2.73470e-12 1.32725e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 1.043997994068010e+00 1.043997994072141e+00 4.13025e-12 1.86691e-10 2 -2.092853390751697e+00 -2.092853390739164e+00 1.25322e-11 4.00995e-11 3 -1.913161786668209e+00 -1.913161786671950e+00 3.74145e-12 7.38722e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.090767485633488e+00 -3.090767485631603e+00 1.88560e-12 6.50959e-11 2 -4.037462719922602e+00 -4.037462719939067e+00 1.64651e-11 2.53689e-10 3 1.114397368341506e+00 1.114397368340177e+00 1.32916e-12 9.70535e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 3.465787208681554e-01 3.465787208719081e-01 3.75272e-12 2.11631e-11 2 3.074999898347077e+00 3.074999898358294e+00 1.12168e-11 4.18177e-11 3 -2.950610128599983e-01 -2.950610128564915e-01 3.50675e-12 1.35164e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 9.683856949510895e-01 9.683856949533579e-01 2.26841e-12 3.35849e-11 2 3.275147945696325e+00 3.275147945693784e+00 2.54152e-12 2.36553e-11 3 2.200331062502030e+00 2.200331062505380e+00 3.34976e-12 4.07208e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 3.320672891370915e+00 3.320672891369711e+00 1.20348e-12 9.29554e-11 2 1.424355916587764e+00 1.424355916585623e+00 2.14095e-12 4.24438e-12 3 -7.856656949992451e-01 -7.856656950000375e-01 7.92366e-13 3.66753e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 5.373859047863212e+00 5.373859047867994e+00 4.78195e-12 9.05906e-11 2 -3.487336615966676e+00 -3.487336615960644e+00 6.03162e-12 7.43756e-11 3 3.006593140154554e+00 3.006593140149528e+00 5.02620e-12 2.57418e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 4.354226849492126e+00 4.354226849515200e+00 2.30740e-11 6.07070e-12 2 5.678316958589016e+00 5.678316958589312e+00 2.95763e-13 8.93614e-11 3 -1.344296695751997e+00 -1.344296695748078e+00 3.91842e-12 1.06026e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 3.486217766543912e+00 3.486217766542635e+00 1.27676e-12 1.30602e-10 2 8.206026117454861e-01 8.206026117407498e-01 4.73632e-12 4.95333e-11 3 -1.967115404496531e+00 -1.967115404501646e+00 5.11480e-12 3.56262e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -2.560042003777576e+00 -2.560042003782816e+00 5.24025e-12 6.31224e-11 2 4.130226806119906e+00 4.130226806100438e+00 1.94680e-11 5.68621e-11 3 4.930250718221661e+00 4.930250718219995e+00 1.66622e-12 9.16893e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.524162679776604e+00 -1.524162679776481e+00 1.23679e-13 1.44809e-11 2 -2.506177757743308e+00 -2.506177757734171e+00 9.13714e-12 3.40394e-12 3 2.863686422527724e+00 2.863686422515831e+00 1.18936e-11 1.11644e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.564492703389754e+00 -2.564492703392859e+00 3.10552e-12 4.83094e-11 2 2.381498746970651e+00 2.381498746971598e+00 9.46798e-13 2.34390e-11 3 -4.564852832182788e+00 -4.564852832190292e+00 7.50422e-12 5.01093e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.372696367212646e+00 -3.372696367220755e+00 8.10907e-12 3.54112e-11 2 -5.274598407184742e+00 -5.274598407178976e+00 5.76605e-12 3.08384e-11 3 -6.654610381833820e+00 -6.654610381828968e+00 4.85212e-12 4.25695e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 1.645563776266971e-01 1.645563776312166e-01 4.51944e-12 1.91806e-11 2 -1.799086082760478e+00 -1.799086082778339e+00 1.78610e-11 1.44380e-10 3 -3.392917669044863e+00 -3.392917669050702e+00 5.83933e-12 1.07631e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 3.111272372396133e-01 3.111272372355392e-01 4.07407e-12 7.87920e-12 2 -6.170983605550677e-02 -6.170983604239366e-02 1.31131e-11 2.92072e-11 3 2.654520142420705e+00 2.654520142419728e+00 9.76996e-13 1.22089e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.895524345375183e-01 -2.895524345363866e-01 1.13176e-12 2.76957e-11 2 -2.696949504073036e+00 -2.696949504074611e+00 1.57563e-12 1.41220e-11 3 -8.933722835865322e-01 -8.933722835854523e-01 1.07991e-12 5.48195e-12 ----------------------------------------------------------------------------------------------------- 28 C 1 -6.437140695162625e-01 -6.437140695183825e-01 2.11997e-12 3.58413e-12 2 2.405024791911041e-01 2.405024791870338e-01 4.07030e-12 1.31246e-11 3 -2.342721596476689e+00 -2.342721596476600e+00 8.88178e-14 1.71236e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 2.269457999957970e+00 2.269457999952181e+00 5.78915e-12 4.56435e-12 2 2.149965452022525e+00 2.149965452018212e+00 4.31255e-12 1.44969e-10 3 2.306048137672620e+00 2.306048137687471e+00 1.48517e-11 1.00905e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.578836266983859e+00 -1.578836266986220e+00 2.36100e-12 2.27682e-11 2 -5.663290435668120e+00 -5.663290435662406e+00 5.71454e-12 5.62110e-11 3 3.381911199792641e+00 3.381911199795976e+00 3.33555e-12 8.14695e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -5.596832826198605e+00 -5.596832826181138e+00 1.74669e-11 1.41694e-10 2 4.440658615844765e+00 4.440658615850904e+00 6.13909e-12 2.59268e-11 3 -4.476624211874945e+00 -4.476624211874141e+00 8.04690e-13 1.83284e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.795622889492297e+00 2.795622889489186e+00 3.11084e-12 9.13496e-11 2 -4.597377569333369e+00 -4.597377569332288e+00 1.08091e-12 1.82505e-10 3 -1.383267718945582e+00 -1.383267718943717e+00 1.86517e-12 8.66915e-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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 2.12496e-10 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 = Si | a0 = 3.4026260375976562 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -1.489559944614480e+00 -1.489559944601627e+00 1.28535e-11 1.05206e-10 2 -1.437498462180703e+00 -1.437498462181088e+00 3.85469e-13 3.51053e-13 3 -1.701136908542635e+00 -1.701136908540058e+00 2.57705e-12 4.99343e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 -7.290758611415662e+00 -7.290758611434903e+00 1.92406e-11 5.30749e-11 2 5.598429304676485e+00 5.598429304680383e+00 3.89822e-12 8.69802e-11 3 -3.301267061621317e+01 -3.301267061620684e+01 6.33094e-12 1.17922e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.704712939704510e+00 1.704712939697104e+00 7.40519e-12 5.60934e-11 2 -2.580563310116025e+01 -2.580563310108547e+01 7.47811e-11 3.06940e-10 3 1.443547616652449e+01 1.443547616651621e+01 8.28138e-12 2.76634e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -2.393577634168242e+01 -2.393577634168240e+01 1.77636e-14 1.65350e-10 2 -3.008750667744054e+00 -3.008750667744978e+00 9.24150e-13 1.57416e-11 3 -1.333964221878186e+01 -1.333964221876433e+01 1.75309e-11 5.53992e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.071926030597629e+01 1.071926030595659e+01 1.96980e-11 3.07132e-11 2 -1.180726981776591e+00 -1.180726981773168e+00 3.42371e-12 3.24325e-11 3 -4.265618523538853e+00 -4.265618523537665e+00 1.18838e-12 3.39782e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 -5.534092735371459e+00 -5.534092735374333e+00 2.87415e-12 8.16254e-11 2 -4.780657855739532e+00 -4.780657855733983e+00 5.54934e-12 4.22284e-11 3 -3.235754547984513e-01 -3.235754547981966e-01 2.54741e-13 8.80740e-13 ----------------------------------------------------------------------------------------------------- 7 Si 1 -3.971509647254206e-01 -3.971509647262697e-01 8.49099e-13 1.44119e-11 2 2.801172527787099e+00 2.801172527786357e+00 7.42073e-13 9.39346e-11 3 2.644424180883244e+00 2.644424180878293e+00 4.95115e-12 1.12546e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 1.858859465936537e+01 1.858859465937498e+01 9.60654e-12 6.71078e-09 * 2 9.660015904368092e-01 9.660015904397617e-01 2.95253e-12 1.02936e-10 3 7.814326797156882e+00 7.814326797146761e+00 1.01208e-11 8.09797e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 4.725963550345118e+00 4.725963550335700e+00 9.41824e-12 1.47216e-11 2 4.030738592208297e+00 4.030738592206391e+00 1.90603e-12 1.65129e-10 3 1.183635816747953e-01 1.183635816753851e-01 5.89737e-13 3.83571e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.796214643166417e+00 -9.796214643182374e+00 1.59570e-11 3.56657e-11 2 2.832400189126210e+00 2.832400189121957e+00 4.25393e-12 3.42437e-11 3 -1.527968707372434e+00 -1.527968707378590e+00 6.15552e-12 9.89184e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 9.407622940702854e+00 9.407622940708649e+00 5.79448e-12 3.32161e-11 2 1.461217067588655e+01 1.461217067591187e+01 2.53273e-11 7.20810e-11 3 -2.707121239360045e+00 -2.707121239363296e+00 3.25073e-12 1.42983e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.715984315161057e+01 -1.715984315164456e+01 3.39888e-11 2.74163e-11 2 1.761570576201505e+01 1.761570576203177e+01 1.67155e-11 3.38325e-11 3 -1.847007160557697e+01 -1.847007160560232e+01 2.53522e-11 1.36751e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 6.390364048617612e+00 6.390364048618781e+00 1.16884e-12 4.43503e-11 2 -7.859107956643308e+00 -7.859107956629231e+00 1.40776e-11 2.09752e-11 3 -5.080509113754009e+00 -5.080509113735540e+00 1.84688e-11 2.19204e-04 * ----------------------------------------------------------------------------------------------------- 14 Si 1 1.020076695936603e+00 1.020076695943445e+00 6.84164e-12 8.99814e-12 2 -2.575896509075302e+00 -2.575896509073996e+00 1.30607e-12 7.92610e-12 3 1.457364566695514e+00 1.457364566693533e+00 1.98086e-12 4.91212e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 -3.552526454906058e+00 -3.552526454914442e+00 8.38352e-12 9.07501e-11 2 -3.206030030915667e+00 -3.206030030915638e+00 2.88658e-14 6.99476e-11 3 6.500407787919093e+00 6.500407787913501e+00 5.59197e-12 1.43219e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 7.482791245188358e-01 7.482791245194638e-01 6.27942e-13 3.01258e-11 2 2.108372596977105e+00 2.108372596982530e+00 5.42499e-12 1.63873e-11 3 4.127291282714711e+00 4.127291282714065e+00 6.45706e-13 3.07869e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 -4.387295312418886e+00 -4.387295312418489e+00 3.97016e-13 5.72786e-11 2 -4.852534804089622e+00 -4.852534804088201e+00 1.42109e-12 5.11085e-11 3 -7.976279903709500e+00 -7.976279903711841e+00 2.34124e-12 5.42340e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 1.288796480105790e+01 1.288796480093619e+01 1.21714e-10 2.65542e-10 2 -2.363278699944016e+01 -2.363278699947249e+01 3.23368e-11 2.10548e-10 3 4.680835569210023e+00 4.680835569211862e+00 1.83853e-12 4.36500e-10 * ----------------------------------------------------------------------------------------------------- 19 Si 1 1.371997480744495e+01 1.371997480739386e+01 5.10934e-11 3.22604e-11 2 -4.156039091270758e+00 -4.156039091267663e+00 3.09530e-12 8.05045e-12 3 -2.814621503093861e+00 -2.814621503090542e+00 3.31823e-12 1.62892e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 -9.822610489675906e+00 -9.822610489709840e+00 3.39337e-11 1.69331e-10 2 4.046649670051139e+00 4.046649670045362e+00 5.77760e-12 9.65450e-12 3 1.024520199546505e+01 1.024520199545056e+01 1.44862e-11 1.60474e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 -7.144964238911943e+00 -7.144964238903038e+00 8.90488e-12 6.45652e-11 2 -2.335518809781058e-01 -2.335518809785529e-01 4.47170e-13 5.10192e-12 3 6.119869611371474e+00 6.119869611367532e+00 3.94174e-12 1.36984e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.737499275865336e+00 -1.737499275866515e+00 1.17906e-12 1.28171e-11 2 2.662900258368564e+00 2.662900258372561e+00 3.99636e-12 6.91194e-11 3 -5.834314277189270e+00 -5.834314277190265e+00 9.95648e-13 7.04619e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.144767295248315e-01 -1.144767295250861e-01 2.54616e-13 1.63027e-11 2 7.001594311248356e-01 7.001594311255547e-01 7.19091e-13 1.48030e-11 3 -6.497168265840980e-01 -6.497168265858436e-01 1.74560e-12 2.86604e-12 ----------------------------------------------------------------------------------------------------- 24 Si 1 3.507834830806276e+00 3.507834830807377e+00 1.10090e-12 9.27920e-11 2 -2.748692616510410e+00 -2.748692616510081e+00 3.29070e-13 4.55915e-11 3 -2.933650844254184e+00 -2.933650844252324e+00 1.85985e-12 3.03002e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.881903369483151e+01 -1.881903369482860e+01 2.91678e-12 3.72324e-11 2 -2.726001089188394e+00 -2.726001089199558e+00 1.11644e-11 1.11189e-10 3 1.528929864441700e+01 1.528929864441978e+01 2.77645e-12 4.29718e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.505473455546105e+01 1.505473455544366e+01 1.73923e-11 9.09264e-11 2 1.188580647266389e+01 1.188580647267864e+01 1.47455e-11 1.06603e-10 3 6.706556266041718e+00 6.706556266041237e+00 4.80505e-13 3.40476e-04 * ----------------------------------------------------------------------------------------------------- 27 Si 1 -5.233628528784811e-02 -5.233628528496840e-02 2.87971e-12 1.13548e-11 2 8.712216286389737e+00 8.712216286390731e+00 9.94760e-13 7.74616e-11 3 1.124707466704873e+01 1.124707466705196e+01 3.22231e-12 2.74202e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 -5.200183715933084e+00 -5.200183715933697e+00 6.12843e-13 6.86828e-12 2 2.547855472546954e+00 2.547855472546012e+00 9.41913e-13 2.86393e-12 3 8.315629789239196e+00 8.315629789238283e+00 9.13047e-13 9.54490e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 1.456134344950957e+01 1.456134344951208e+01 2.50999e-12 3.79183e-10 * 2 3.205408562513263e+00 3.205408562513869e+00 6.05294e-13 1.52744e-11 3 -4.425055933447686e-02 -4.425055933861805e-02 4.14119e-12 5.59490e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.002489567011143e+01 1.002489567013255e+01 2.11191e-11 3.12443e-11 2 2.926456018934066e+00 2.926456018943189e+00 9.12248e-12 1.39551e-10 3 -1.148777372809416e+01 -1.148777372808499e+01 9.16955e-12 2.81180e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.507889393526970e+00 5.507889393532571e+00 5.60085e-12 5.35758e-11 2 -6.278158314136196e+00 -6.278158314133655e+00 2.54108e-12 2.64269e-11 3 1.781179225410906e+00 1.781179225411555e+00 6.48814e-13 9.87055e-12 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.213518918314352e+01 -1.213518918315445e+01 1.09370e-11 3.59364e-10 * 2 7.229622949142962e+00 7.229622949149863e+00 6.90115e-12 7.73879e-11 3 1.068562189842515e+01 1.068562189842132e+01 3.83515e-12 8.22311e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 9.35850e-11 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 Si | a0 = 3.333461959152919 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -4.390578112011648e+00 -4.390578112009866e+00 1.78257e-12 3.46319e-11 2 -3.443082203511505e+00 -3.443082203510957e+00 5.48006e-13 2.64633e-12 3 1.735662753858640e+00 1.735662753858721e+00 8.17124e-14 6.94156e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 -4.103619501808941e+00 -4.103619501812687e+00 3.74545e-12 5.42260e-11 2 -1.054639741194768e+01 -1.054639741194813e+01 4.44089e-13 1.80300e-10 3 -9.067864304760608e+00 -9.067864304744054e+00 1.65539e-11 3.10152e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -6.950418236270993e+00 -6.950418236271187e+00 1.94511e-13 7.59925e-11 2 1.366728555130982e+00 1.366728555127754e+00 3.22875e-12 2.62650e-11 3 2.621489258471182e+00 2.621489258466396e+00 4.78551e-12 4.31122e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 2.096579809676551e+00 2.096579809674349e+00 2.20224e-12 3.15072e-11 2 -8.197258108892144e-01 -8.197258108849655e-01 4.24882e-12 2.60526e-11 3 -2.896150995097367e+00 -2.896150995097669e+00 3.01981e-13 6.49103e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 5.940325090671911e+00 5.940325090654272e+00 1.76392e-11 7.79341e-11 2 1.840926755614573e+00 1.840926755615989e+00 1.41553e-12 2.71625e-11 3 8.711526193423795e+00 8.711526193419562e+00 4.23306e-12 6.34177e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.333971433906905e+00 -3.333971433904263e+00 2.64189e-12 1.42002e-11 2 3.193960709871951e+00 3.193960709875286e+00 3.33555e-12 8.35692e-11 3 6.218429446396161e+00 6.218429446400623e+00 4.46132e-12 6.10774e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.182876826831337e+01 -1.182876826830023e+01 1.31468e-11 1.53776e-10 2 2.333358877737109e+00 2.333358877747875e+00 1.07661e-11 5.78080e-11 3 -1.435750741108215e+00 -1.435750741109552e+00 1.33693e-12 4.15847e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 9.224151571073051e+00 9.224151571081796e+00 8.74500e-12 2.31825e-10 2 -3.113994990083591e+00 -3.113994990061230e+00 2.23612e-11 7.42104e-11 3 2.135630438362293e+01 2.135630438362557e+01 2.63967e-12 1.72228e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 -6.846583845676021e+00 -6.846583845679907e+00 3.88667e-12 3.68221e-11 2 -6.225752205042681e+00 -6.225752205050313e+00 7.63212e-12 1.81144e-11 3 -7.563929354825145e+00 -7.563929354823063e+00 2.08189e-12 4.01466e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 1.018747774459034e+01 1.018747774459093e+01 5.95080e-13 8.53539e-11 2 -1.599920070444533e+00 -1.599920070442923e+00 1.61027e-12 1.11957e-11 3 4.135076478120442e+00 4.135076478122170e+00 1.72840e-12 1.10301e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 5.099761795318044e+00 5.099761795315668e+00 2.37677e-12 1.69615e-11 2 -4.721862880026861e+00 -4.721862880016936e+00 9.92539e-12 8.42544e-11 3 5.283321150447803e+00 5.283321150454207e+00 6.40465e-12 4.90985e-12 ----------------------------------------------------------------------------------------------------- 12 Si 1 -8.046055344933542e+00 -8.046055344927824e+00 5.71809e-12 1.01839e-10 2 9.692250902621419e+00 9.692250902584517e+00 3.69020e-11 3.83247e-10 * 3 8.198897640943015e+00 8.198897640925050e+00 1.79643e-11 2.03846e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.764479744591254e+00 2.764479744592252e+00 9.98757e-13 8.11378e-11 2 1.425912747818490e+01 1.425912747818390e+01 1.00009e-12 2.41513e-10 3 -7.235413162329027e+00 -7.235413162327574e+00 1.45306e-12 2.65468e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.995191634030153e+00 -3.995191634028098e+00 2.05524e-12 2.41300e-11 2 -4.253580015443356e+00 -4.253580015445587e+00 2.23110e-12 4.89324e-11 3 -2.091720634289588e-03 -2.091720637721114e-03 3.43153e-12 5.05406e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -2.315894700358248e+00 -2.315894700347112e+00 1.11360e-11 3.02247e-11 2 -1.797980645355473e+00 -1.797980645357486e+00 2.01283e-12 4.86433e-12 3 4.200695270805601e-01 4.200695270824677e-01 1.90759e-12 5.86867e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 6.292879800360777e+00 6.292879800366034e+00 5.25713e-12 4.14220e-11 2 2.563776997960812e-01 2.563776997977514e-01 1.67028e-12 7.91684e-11 3 -5.987829807219109e+00 -5.987829807219105e+00 3.55271e-15 3.83409e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 9.183551864774589e+00 9.183551864787898e+00 1.33085e-11 1.98440e-10 2 6.857958109684884e+00 6.857958109695073e+00 1.01892e-11 6.66480e-11 3 -6.137684060959882e+00 -6.137684060964378e+00 4.49596e-12 1.22725e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 7.648795409439500e+00 7.648795409444822e+00 5.32197e-12 3.80940e-12 2 2.838334816015633e+00 2.838334816013644e+00 1.98952e-12 6.66556e-11 3 -3.936633241551489e+00 -3.936633241550537e+00 9.51683e-13 9.83480e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 3.800256757391511e+00 3.800256757394980e+00 3.46878e-12 2.28040e-11 2 3.458176079897325e+00 3.458176079901994e+00 4.66915e-12 5.93845e-11 3 -6.662402928692469e-01 -6.662402928734251e-01 4.17821e-12 2.47301e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 4.925497670608891e+00 4.925497670608615e+00 2.76223e-13 5.06271e-11 2 5.757365166707844e+00 5.757365166699015e+00 8.82938e-12 2.99121e-11 3 7.917633016642858e-01 7.917633016620039e-01 2.28184e-12 8.81595e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 -4.750740917474578e+00 -4.750740917481435e+00 6.85674e-12 1.78266e-11 2 -2.648072872760589e-01 -2.648072872575087e-01 1.85502e-11 6.51558e-11 3 8.110732460845691e+00 8.110732460848007e+00 2.31637e-12 6.52651e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.180664086649947e+00 -2.180664086649701e+00 2.46470e-13 4.78106e-12 2 3.442095483971110e+00 3.442095483969400e+00 1.70974e-12 1.34301e-11 3 -4.543973024228836e+00 -4.543973024231621e+00 2.78444e-12 2.71898e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -8.132370314625133e+00 -8.132370314622550e+00 2.58282e-12 5.62057e-11 2 8.072951119310033e-01 8.072951119291574e-01 1.84597e-12 6.91314e-12 3 -4.954628866011320e+00 -4.954628866008169e+00 3.15126e-12 3.97309e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 4.086093444152540e+00 4.086093444137092e+00 1.54472e-11 4.75282e-11 2 2.904918217636533e+00 2.904918217635904e+00 6.29274e-13 2.34772e-11 3 1.242698174800765e+00 1.242698174772481e+00 2.82840e-11 3.27697e-10 * ----------------------------------------------------------------------------------------------------- 26 C 1 2.650071100347296e+00 2.650071100352711e+00 5.41478e-12 1.46065e-11 2 -8.197891648786143e+00 -8.197891648775524e+00 1.06191e-11 1.18675e-10 3 2.131690585726989e+00 2.131690585729286e+00 2.29772e-12 1.34021e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -4.805594604664176e+00 -4.805594604670734e+00 6.55831e-12 3.75451e-11 2 -3.481664835666330e+00 -3.481664835661523e+00 4.80771e-12 4.88773e-11 3 -1.280140975746059e+00 -1.280140975749563e+00 3.50409e-12 1.46094e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.316115140056350e+00 1.316115140047385e+00 8.96483e-12 1.84799e-11 2 -2.451364223196490e+00 -2.451364223195342e+00 1.14797e-12 9.65592e-11 3 -1.195904014599944e+00 -1.195904014599952e+00 7.32747e-15 2.20874e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -8.990127820030228e+00 -8.990127820050857e+00 2.06288e-11 1.01430e-11 2 -3.596154180242545e+00 -3.596154180232169e+00 1.03753e-11 1.36393e-11 3 -8.075091693152011e+00 -8.075091693164259e+00 1.22480e-11 5.72005e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.913434224557140e+00 -1.913434224560370e+00 3.22964e-12 7.59253e-11 2 7.403040527267785e+00 7.403040527276326e+00 8.54161e-12 5.32721e-11 3 -2.330909726094797e+00 -2.330909726094552e+00 2.44693e-13 8.12793e-10 * ----------------------------------------------------------------------------------------------------- 31 Si 1 -5.406541811986306e-01 -5.406541811980737e-01 5.56888e-13 2.25848e-10 2 -5.962324864808403e+00 -5.962324864807775e+00 6.27942e-13 1.19702e-10 3 1.935555610030104e+00 1.935555610038770e+00 8.66573e-12 2.78746e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 7.908630283457057e+00 7.908630283460435e+00 3.37863e-12 3.35545e-11 2 -5.935411219348271e+00 -5.935411219340925e+00 7.34612e-12 1.62581e-11 3 -5.582980984244990e+00 -5.582980984247134e+00 2.14406e-12 5.51195e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 1.64053e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.64053e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.64053e-09 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.