!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.22623825073 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 9.299412691825282e+00 9.299412691828408e+00 3.12639e-12 6.93490e-11 2 4.834854777910884e+00 4.834854777912994e+00 2.10942e-12 3.62741e-11 3 5.571004426382317e+00 5.571004426374804e+00 7.51310e-12 2.00133e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -1.940834946543997e+00 -1.940834946539101e+00 4.89631e-12 1.31064e-11 2 4.146115515041435e-01 4.146115514957193e-01 8.42415e-12 1.11647e-11 3 3.171865346952103e+00 3.171865346943003e+00 9.10028e-12 1.00495e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.550597014866532e+00 -2.550597014872305e+00 5.77272e-12 4.72657e-11 2 3.829171163576106e+00 3.829171163573196e+00 2.91056e-12 8.07179e-10 * 3 -6.327796134640387e+00 -6.327796134625348e+00 1.50386e-11 9.44969e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 5.339215169555971e+00 5.339215169568276e+00 1.23048e-11 6.31522e-11 2 5.733363225096173e+00 5.733363225119324e+00 2.31513e-11 3.33102e-11 3 3.837509362174943e-01 3.837509362182097e-01 7.15372e-13 5.50374e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -9.532691500191642e-01 -9.532691500085853e-01 1.05790e-11 1.03477e-11 2 4.762230459393294e+00 4.762230459387316e+00 5.97744e-12 8.85247e-12 3 5.048112917486962e+00 5.048112917484946e+00 2.01528e-12 3.70086e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -4.151378320076942e+00 -4.151378320078742e+00 1.80034e-12 7.08331e-11 2 -5.116375623098317e+00 -5.116375623100604e+00 2.28706e-12 1.75895e-11 3 3.506036957629165e+00 3.506036957623942e+00 5.22293e-12 8.84053e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.624144736732526e+00 -2.624144736733015e+00 4.89386e-13 7.45732e-11 2 1.829124172392063e+00 1.829124172388396e+00 3.66729e-12 1.32765e-11 3 -4.359302721452291e+00 -4.359302721477468e+00 2.51763e-11 4.07123e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -6.821015737607075e-01 -6.821015737775756e-01 1.68682e-11 1.02709e-11 2 1.178547811290843e+00 1.178547811296837e+00 5.99387e-12 7.01326e-11 3 3.860086603597442e-01 3.860086603649303e-01 5.18607e-12 1.06117e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.254276824453931e+00 1.254276824457249e+00 3.31823e-12 3.89153e-11 2 -1.854390361571462e+00 -1.854390361571246e+00 2.15383e-13 2.62228e-11 3 4.151845252181293e+00 4.151845252161411e+00 1.98828e-11 1.59456e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.675308385484751e+00 -2.675308385495591e+00 1.08398e-11 8.23603e-11 2 -1.454923766574923e+00 -1.454923766574611e+00 3.12417e-13 2.66134e-10 * 3 1.117599888498889e+00 1.117599888502997e+00 4.10805e-12 2.29134e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -5.211066551707242e+00 -5.211066551662793e+00 4.44489e-11 7.67217e-11 2 -7.754762316255866e+00 -7.754762316248519e+00 7.34701e-12 3.02203e-11 3 -3.748318576265626e+00 -3.748318576269354e+00 3.72813e-12 7.57301e-10 * ----------------------------------------------------------------------------------------------------- 12 C 1 1.682189360909129e+00 1.682189360920326e+00 1.11977e-11 3.98552e-11 2 -1.800884205317800e+00 -1.800884205322305e+00 4.50462e-12 4.82592e-11 3 -1.344877856261621e+00 -1.344877856272285e+00 1.06635e-11 1.50169e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 1.043997994068015e+00 1.043997994073108e+00 5.09282e-12 2.52354e-11 2 -2.092853390751669e+00 -2.092853390758771e+00 7.10232e-12 2.64153e-11 3 -1.913161786668116e+00 -1.913161786671890e+00 3.77431e-12 1.99245e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.090767485633482e+00 -3.090767485624502e+00 8.98037e-12 7.00831e-11 2 -4.037462719922606e+00 -4.037462719930384e+00 7.77867e-12 8.54099e-11 3 1.114397368341488e+00 1.114397368339895e+00 1.59273e-12 1.58628e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 3.465787208680714e-01 3.465787208650994e-01 2.97201e-12 2.08446e-11 2 3.074999898347114e+00 3.074999898342488e+00 4.62563e-12 3.67568e-11 3 -2.950610128599591e-01 -2.950610128562377e-01 3.72141e-12 8.67380e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 9.683856949510208e-01 9.683856949480701e-01 2.95064e-12 1.68078e-11 2 3.275147945696165e+00 3.275147945699071e+00 2.90523e-12 2.05382e-11 3 2.200331062502070e+00 2.200331062498905e+00 3.16458e-12 8.79994e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 3.320672891370952e+00 3.320672891367314e+00 3.63798e-12 2.56661e-11 2 1.424355916587813e+00 1.424355916589548e+00 1.73461e-12 1.53553e-11 3 -7.856656949991728e-01 -7.856656949963717e-01 2.80109e-12 8.95828e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 5.373859047863390e+00 5.373859047863572e+00 1.82077e-13 1.23395e-11 2 -3.487336615966727e+00 -3.487336615959338e+00 7.38876e-12 3.15872e-11 3 3.006593140154446e+00 3.006593140156848e+00 2.40208e-12 1.37761e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 4.354226849492280e+00 4.354226849506822e+00 1.45421e-11 7.23510e-12 2 5.678316958589244e+00 5.678316958592817e+00 3.57314e-12 4.08474e-10 * 3 -1.344296695752041e+00 -1.344296695748618e+00 3.42282e-12 1.16680e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 3.486217766543793e+00 3.486217766538144e+00 5.64837e-12 6.64033e-11 2 8.206026117453602e-01 8.206026117497325e-01 4.37228e-12 9.73566e-12 3 -1.967115404496477e+00 -1.967115404500003e+00 3.52540e-12 7.23634e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -2.560042003777403e+00 -2.560042003778659e+00 1.25633e-12 3.93610e-11 2 4.130226806120068e+00 4.130226806140201e+00 2.01332e-11 2.62279e-11 3 4.930250718221977e+00 4.930250718220247e+00 1.73017e-12 1.37641e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.524162679776618e+00 -1.524162679780612e+00 3.99347e-12 8.44236e-12 2 -2.506177757743488e+00 -2.506177757734490e+00 8.99769e-12 4.37250e-11 3 2.863686422528025e+00 2.863686422526897e+00 1.12843e-12 2.90110e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.564492703390159e+00 -2.564492703407464e+00 1.73053e-11 6.03486e-11 2 2.381498746970884e+00 2.381498746960130e+00 1.07541e-11 2.02784e-11 3 -4.564852832183288e+00 -4.564852832182066e+00 1.22213e-12 4.18519e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.372696367212713e+00 -3.372696367215431e+00 2.71871e-12 5.39138e-11 2 -5.274598407185122e+00 -5.274598407156199e+00 2.89235e-11 3.04485e-11 3 -6.654610381834027e+00 -6.654610381839092e+00 5.06439e-12 3.77289e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 1.645563776266631e-01 1.645563776199604e-01 6.70278e-12 3.11656e-11 2 -1.799086082760596e+00 -1.799086082762060e+00 1.46350e-12 7.49378e-12 3 -3.392917669044947e+00 -3.392917669053311e+00 8.36398e-12 1.64023e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 3.111272372395504e-01 3.111272372551673e-01 1.56168e-11 1.13520e-10 2 -6.170983605560727e-02 -6.170983604259807e-02 1.30092e-11 5.23275e-11 3 2.654520142420766e+00 2.654520142428744e+00 7.97762e-12 1.67239e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.895524345374740e-01 -2.895524345332871e-01 4.18687e-12 2.71212e-11 2 -2.696949504072891e+00 -2.696949504060830e+00 1.20601e-11 1.61702e-11 3 -8.933722835865655e-01 -8.933722835861051e-01 4.60409e-13 6.53755e-12 ----------------------------------------------------------------------------------------------------- 28 C 1 -6.437140695161374e-01 -6.437140695053682e-01 1.07692e-11 9.48286e-12 2 2.405024791910495e-01 2.405024791884987e-01 2.55079e-12 1.75345e-11 3 -2.342721596476804e+00 -2.342721596497065e+00 2.02616e-11 4.81046e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 2.269457999958081e+00 2.269457999961621e+00 3.53984e-12 7.83134e-11 2 2.149965452022664e+00 2.149965452032519e+00 9.85567e-12 2.78074e-10 * 3 2.306048137672593e+00 2.306048137685089e+00 1.24962e-11 2.82405e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.578836266983967e+00 -1.578836266979053e+00 4.91429e-12 5.18401e-11 2 -5.663290435668336e+00 -5.663290435668735e+00 3.98792e-13 7.21494e-11 3 3.381911199792789e+00 3.381911199789345e+00 3.44391e-12 1.09119e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -5.596832826198688e+00 -5.596832826183966e+00 1.47224e-11 3.19593e-11 2 4.440658615845010e+00 4.440658615861785e+00 1.67750e-11 2.98028e-11 3 -4.476624211875158e+00 -4.476624211880207e+00 5.04841e-12 8.27916e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.795622889492357e+00 2.795622889507868e+00 1.55103e-11 2.35603e-11 2 -4.597377569333478e+00 -4.597377569370173e+00 3.66951e-11 1.03209e-10 3 -1.383267718945618e+00 -1.383267718922044e+00 2.35738e-11 9.82285e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 2.10813e-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 = 3.4026260376 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -1.489559944614302e+00 -1.489559944618632e+00 4.33009e-12 8.42242e-11 2 -1.437498462180604e+00 -1.437498462174802e+00 5.80269e-12 1.67593e-11 3 -1.701136908542412e+00 -1.701136908543880e+00 1.46794e-12 1.36677e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -7.290758611415591e+00 -7.290758611419478e+00 3.88667e-12 8.49996e-11 2 5.598429304676842e+00 5.598429304677542e+00 6.99885e-13 3.82050e-11 3 -3.301267061621297e+01 -3.301267061620754e+01 5.43565e-12 2.71953e-10 * ----------------------------------------------------------------------------------------------------- 3 Si 1 1.704712939704544e+00 1.704712939698686e+00 5.85731e-12 4.85567e-12 2 -2.580563310116012e+01 -2.580563310116024e+01 1.13687e-13 1.95257e-11 3 1.443547616652448e+01 1.443547616652087e+01 3.60068e-12 1.76829e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -2.393577634168240e+01 -2.393577634168371e+01 1.31450e-12 3.94067e-11 2 -3.008750667744281e+00 -3.008750667736455e+00 7.82663e-12 3.79949e-11 3 -1.333964221878203e+01 -1.333964221879064e+01 8.60823e-12 3.55840e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.071926030597630e+01 1.071926030597864e+01 2.34479e-12 4.71498e-11 2 -1.180726981776579e+00 -1.180726981766506e+00 1.00726e-11 2.98206e-11 3 -4.265618523538897e+00 -4.265618523539067e+00 1.69642e-13 1.29372e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 -5.534092735371495e+00 -5.534092735368850e+00 2.64500e-12 9.69091e-11 2 -4.780657855739532e+00 -4.780657855736268e+00 3.26406e-12 5.41078e-12 3 -3.235754547984570e-01 -3.235754547980202e-01 4.36762e-13 1.25794e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 -3.971509647254269e-01 -3.971509647262235e-01 7.96585e-13 4.13442e-12 2 2.801172527787136e+00 2.801172527785236e+00 1.90070e-12 4.28901e-12 3 2.644424180883284e+00 2.644424180881337e+00 1.94689e-12 1.67155e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 1.858859465936492e+01 1.858859465936096e+01 3.96128e-12 6.17000e-11 2 9.660015904363810e-01 9.660015904298942e-01 6.48681e-12 1.66032e-11 3 7.814326797156955e+00 7.814326797146208e+00 1.07470e-11 8.46683e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 4.725963550345234e+00 4.725963550350210e+00 4.97558e-12 4.19744e-11 2 4.030738592208341e+00 4.030738592206820e+00 1.52145e-12 8.55209e-11 3 1.183635816747486e-01 1.183635816688751e-01 5.87350e-12 1.63113e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.796214643166214e+00 -9.796214643165477e+00 7.37188e-13 1.55627e-11 2 2.832400189125648e+00 2.832400189138816e+00 1.31677e-11 6.29017e-11 3 -1.527968707372026e+00 -1.527968707373624e+00 1.59783e-12 5.15166e-12 ----------------------------------------------------------------------------------------------------- 11 Si 1 9.407622940702609e+00 9.407622940703904e+00 1.29496e-12 1.00133e-11 2 1.461217067588731e+01 1.461217067589152e+01 4.21174e-12 3.97726e-12 3 -2.707121239360427e+00 -2.707121239358631e+00 1.79634e-12 4.91784e-12 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.715984315161002e+01 -1.715984315159932e+01 1.07043e-11 4.35101e-11 2 1.761570576201478e+01 1.761570576201539e+01 6.11067e-13 5.48788e-11 3 -1.847007160557643e+01 -1.847007160557819e+01 1.76570e-12 2.48445e-10 * ----------------------------------------------------------------------------------------------------- 13 Si 1 6.390364048617323e+00 6.390364048619783e+00 2.46025e-12 3.77502e-11 2 -7.859107956642976e+00 -7.859107956649978e+00 7.00151e-12 8.73523e-12 3 -5.080509113753671e+00 -5.080509113752643e+00 1.02762e-12 8.10987e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 1.020076695936575e+00 1.020076695957994e+00 2.14189e-11 6.15983e-11 2 -2.575896509075335e+00 -2.575896509073156e+00 2.17915e-12 5.84732e-12 3 1.457364566695545e+00 1.457364566694807e+00 7.37854e-13 6.88427e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 -3.552526454906074e+00 -3.552526454916237e+00 1.01625e-11 3.62217e-11 2 -3.206030030915463e+00 -3.206030030915167e+00 2.95763e-13 1.83364e-11 3 6.500407787919163e+00 6.500407787914921e+00 4.24194e-12 6.53122e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 7.482791245187909e-01 7.482791245171496e-01 1.64124e-12 1.17618e-10 2 2.108372596976837e+00 2.108372596975983e+00 8.53984e-13 5.06133e-11 3 4.127291282714498e+00 4.127291282718464e+00 3.96660e-12 8.91465e-12 ----------------------------------------------------------------------------------------------------- 17 Si 1 -4.387295312418695e+00 -4.387295312416156e+00 2.53930e-12 2.18918e-09 * 2 -4.852534804089564e+00 -4.852534804096500e+00 6.93579e-12 1.58966e-11 3 -7.976279903709382e+00 -7.976279903709095e+00 2.86882e-13 1.52660e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 1.288796480105830e+01 1.288796480106225e+01 3.95595e-12 6.91092e-11 2 -2.363278699943982e+01 -2.363278699944783e+01 8.01847e-12 3.07843e-11 3 4.680835569209614e+00 4.680835569203324e+00 6.29008e-12 1.61423e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 1.371997480744492e+01 1.371997480744409e+01 8.36664e-13 2.29683e-11 2 -4.156039091270827e+00 -4.156039091277603e+00 6.77591e-12 1.05951e-11 3 -2.814621503094058e+00 -2.814621503095943e+00 1.88471e-12 2.86247e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 -9.822610489676213e+00 -9.822610489671701e+00 4.51195e-12 4.46736e-11 2 4.046649670051124e+00 4.046649670055714e+00 4.58922e-12 1.29523e-11 3 1.024520199546526e+01 1.024520199546602e+01 7.56728e-13 1.80975e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -7.144964238911983e+00 -7.144964238910946e+00 1.03739e-12 6.32561e-12 2 -2.335518809781051e-01 -2.335518809771616e-01 9.43495e-13 2.78336e-11 3 6.119869611371536e+00 6.119869611363676e+00 7.86038e-12 1.50733e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.737499275865875e+00 -1.737499275863738e+00 2.13696e-12 4.58167e-12 2 2.662900258368990e+00 2.662900258376454e+00 7.46425e-12 7.09632e-11 3 -5.834314277188258e+00 -5.834314277191201e+00 2.94254e-12 5.50848e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.144767295248547e-01 -1.144767295270065e-01 2.15181e-12 1.41097e-11 2 7.001594311249844e-01 7.001594311249172e-01 6.71685e-14 2.21380e-11 3 -6.497168265842381e-01 -6.497168265841849e-01 5.31797e-14 5.38138e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 3.507834830807044e+00 3.507834830810568e+00 3.52340e-12 2.41398e-11 2 -2.748692616510111e+00 -2.748692616512147e+00 2.03615e-12 1.93827e-11 3 -2.933650844254656e+00 -2.933650844259514e+00 4.85745e-12 2.26601e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.881903369483145e+01 -1.881903369483021e+01 1.23634e-12 2.08935e-11 2 -2.726001089188210e+00 -2.726001089197044e+00 8.83338e-12 8.03579e-11 3 1.528929864441687e+01 1.528929864441041e+01 6.45528e-12 4.08704e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.505473455546102e+01 1.505473455546116e+01 1.36779e-13 1.78554e-10 2 1.188580647266332e+01 1.188580647266061e+01 2.70717e-12 1.16742e-11 3 6.706556266041097e+00 6.706556266047894e+00 6.79723e-12 3.89164e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 -5.233628528751844e-02 -5.233628526830398e-02 1.92145e-11 1.19128e-10 2 8.712216286389863e+00 8.712216286388912e+00 9.50351e-13 3.62768e-11 3 1.124707466704831e+01 1.124707466705515e+01 6.83720e-12 6.69171e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 -5.200183715933065e+00 -5.200183715930089e+00 2.97540e-12 2.74065e-11 2 2.547855472546910e+00 2.547855472545841e+00 1.06892e-12 4.85834e-12 3 8.315629789239136e+00 8.315629789239056e+00 7.99361e-14 2.15348e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 1.456134344950977e+01 1.456134344950833e+01 1.43352e-12 4.53504e-11 2 3.205408562513759e+00 3.205408562508829e+00 4.92983e-12 2.48055e-11 3 -4.425055933361943e-02 -4.425055933885532e-02 5.23589e-12 6.15704e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.002489567011044e+01 1.002489567010820e+01 2.24354e-12 5.65361e-11 2 2.926456018933505e+00 2.926456018937507e+00 4.00124e-12 4.32041e-11 3 -1.148777372809359e+01 -1.148777372809982e+01 6.22435e-12 1.95701e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.507889393526294e+00 5.507889393526683e+00 3.89022e-13 2.79767e-11 2 -6.278158314136357e+00 -6.278158314136425e+00 6.75016e-14 7.83320e-11 3 1.781179225410198e+00 1.781179225405552e+00 4.64606e-12 3.66729e-12 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.213518918314290e+01 -1.213518918314224e+01 6.59028e-13 2.19149e-11 2 7.229622949142108e+00 7.229622949135343e+00 6.76526e-12 7.97211e-11 3 1.068562189842434e+01 1.068562189841880e+01 5.53690e-12 1.87264e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 3.67135e-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. MIXED STRUCTURE -- Species = C Si | a0 = 3.26072548241 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.734916316653403e+00 3.734916316658906e+00 5.50315e-12 3.00493e-11 2 3.172146085057469e+00 3.172146085048082e+00 9.38627e-12 2.26286e-11 3 1.748427461116722e+00 1.748427461115083e+00 1.63869e-12 3.26139e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 6.500297056314367e+00 6.500297056312657e+00 1.71063e-12 7.64189e-12 2 -1.548498829687059e+01 -1.548498829687144e+01 8.47322e-13 6.33218e-11 3 -8.609331884095866e+00 -8.609331884099914e+00 4.04832e-12 1.14417e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 3.177740787690912e+00 3.177740787691403e+00 4.91607e-13 8.03135e-11 2 -3.049742984849633e+00 -3.049742984846242e+00 3.39151e-12 1.50266e-11 3 -1.487819423878356e+00 -1.487819423881767e+00 3.41105e-12 1.87902e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -5.158958702977380e+00 -5.158958702991534e+00 1.41549e-11 1.18189e-10 2 6.161589124284983e-01 6.161589124344677e-01 5.96945e-12 5.84910e-11 3 -2.136800069008843e+00 -2.136800069010674e+00 1.83142e-12 3.55063e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -4.166299611761649e+00 -4.166299611759975e+00 1.67422e-12 5.93037e-11 2 8.568891376452827e+00 8.568891376444343e+00 8.48388e-12 5.16156e-11 3 3.589478645048502e+00 3.589478645047983e+00 5.18696e-13 2.72569e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.855264209323518e+00 -2.855264209315098e+00 8.41993e-12 9.11615e-10 * 2 -6.612244626691219e-01 -6.612244626650151e-01 4.10683e-12 5.75904e-11 3 2.095171280033147e+00 2.095171280046962e+00 1.38147e-11 3.18807e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 6.654820004041052e+00 6.654820004044272e+00 3.21965e-12 1.17453e-11 2 -6.584484412191944e+00 -6.584484412186051e+00 5.89306e-12 5.41824e-11 3 -1.260771309973160e+00 -1.260771309968540e+00 4.61964e-12 7.23450e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 -6.725798884653844e+00 -6.725798884642797e+00 1.10472e-11 1.14931e-10 2 7.136998659753460e+00 7.136998659735743e+00 1.77174e-11 5.97691e-11 3 3.467550551349994e+00 3.467550551355322e+00 5.32774e-12 5.96301e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 -4.099674919598095e+00 -4.099674919599421e+00 1.32605e-12 7.26379e-11 2 6.202502497176063e+00 6.202502497180998e+00 4.93472e-12 4.00906e-11 3 1.295421465730281e+00 1.295421465726284e+00 3.99702e-12 1.97946e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.684436640164673e+00 -2.684436640158999e+00 5.67368e-12 1.73079e-11 2 -1.206743384251295e-01 -1.206743384214682e-01 3.66135e-12 1.12818e-10 3 5.558294452663547e+00 5.558294452665983e+00 2.43627e-12 1.59091e-09 * ----------------------------------------------------------------------------------------------------- 11 Si 1 4.517032920927616e+00 4.517032920974566e+00 4.69500e-11 3.63750e-10 2 -5.978650553177204e+00 -5.978650553199468e+00 2.22649e-11 8.77183e-11 3 3.918709101082602e+00 3.918709101120869e+00 3.82672e-11 6.97364e-10 * ----------------------------------------------------------------------------------------------------- 12 C 1 3.727194166306500e+00 3.727194166292287e+00 1.42126e-11 4.67906e-11 2 -8.864265183447124e+00 -8.864265183449616e+00 2.49223e-12 4.63931e-11 3 -9.442013792040695e-01 -9.442013792014270e-01 2.64255e-12 6.55793e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 8.211618658233516e-01 8.211618658242722e-01 9.20597e-13 2.81603e-10 2 2.077318726560919e+00 2.077318726571063e+00 1.01439e-11 7.93103e-11 3 -1.232896672558063e+00 -1.232896672560770e+00 2.70695e-12 2.31770e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 1.072395805990173e+00 1.072395806001586e+00 1.14131e-11 7.28595e-12 2 -6.323293457203114e+00 -6.323293457200055e+00 3.05889e-12 1.82325e-11 3 5.246802467431406e+00 5.246802467445645e+00 1.42384e-11 2.26316e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -2.763262491588369e+00 -2.763262491590658e+00 2.28839e-12 2.57825e-11 2 1.503591947183698e+00 1.503591947161555e+00 2.21434e-11 2.03941e-11 3 -6.221948330136565e+00 -6.221948330155914e+00 1.93490e-11 3.07523e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 2.075629644149852e+00 2.075629644152972e+00 3.11928e-12 5.04032e-11 2 6.720436680258336e+00 6.720436680228355e+00 2.99814e-11 3.73275e-11 3 -3.505930596790269e+00 -3.505930596788682e+00 1.58629e-12 3.20393e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 1.619412621411893e+00 1.619412621418550e+00 6.65690e-12 1.81533e-11 2 8.952316389671591e-01 8.952316389669007e-01 2.58349e-13 4.90719e-13 3 2.033100862191018e+00 2.033100862188800e+00 2.21867e-12 1.10301e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 4.904460430545353e+00 4.904460430553679e+00 8.32578e-12 3.94547e-11 2 1.409837378944338e+00 1.409837378928957e+00 1.53810e-11 3.97360e-11 3 5.323494361354076e-01 5.323494361315237e-01 3.88389e-12 1.48496e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 2.760270858385262e+00 2.760270858409172e+00 2.39102e-11 6.29701e-11 2 3.203278260610719e+00 3.203278260628236e+00 1.75162e-11 7.38014e-11 3 -1.967433159537076e+00 -1.967433159539574e+00 2.49778e-12 5.41545e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 3.950433367384353e+00 3.950433367369189e+00 1.51643e-11 1.14009e-10 2 -1.511995592932540e+00 -1.511995592944379e+00 1.18392e-11 5.57487e-12 3 2.557363793494597e+00 2.557363793499932e+00 5.33529e-12 5.16103e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -2.040565916028299e+00 -2.040565916023308e+00 4.99156e-12 5.76783e-11 2 1.088901232407714e+00 1.088901232402264e+00 5.44964e-12 3.52842e-11 3 1.299759288812169e-01 1.299759289072797e-01 2.60628e-11 3.69264e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 1.488388372648221e+00 1.488388372652472e+00 4.25104e-12 6.61109e-11 2 3.022376664048400e+00 3.022376664032723e+00 1.56768e-11 2.21953e-10 3 -2.155372557234244e+00 -2.155372557246186e+00 1.19420e-11 2.72411e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -4.564875424939930e+00 -4.564875424942661e+00 2.73115e-12 8.56293e-11 2 -2.401036845840488e+00 -2.401036845836934e+00 3.55360e-12 1.34550e-11 3 -5.663506433604788e-01 -5.663506433619295e-01 1.45073e-12 2.87649e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.660329366969445e+00 -3.660329366978452e+00 9.00657e-12 4.26188e-11 2 -4.172629328503257e+00 -4.172629328499506e+00 3.75167e-12 9.51044e-11 3 -2.756135082698551e-02 -2.756135082442252e-02 2.56298e-12 5.65052e-10 * ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.218730638570928e+01 -1.218730638587856e+01 1.69278e-10 5.88095e-10 * 2 2.297746121101487e+00 2.297746121119053e+00 1.75664e-11 1.89480e-11 3 -2.164551254043331e+00 -2.164551254052631e+00 9.30012e-12 2.54362e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 -2.103040368267935e+00 -2.103040368301146e+00 3.32103e-11 1.32343e-10 2 1.066038124432887e+01 1.066038124433171e+01 2.84750e-12 1.17707e-10 3 -2.277744628411738e+00 -2.277744628364488e+00 4.72502e-11 1.32468e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -6.243237026243992e+00 -6.243237026250565e+00 6.57341e-12 5.71552e-11 2 1.061921435855723e+00 1.061921435829866e+00 2.58573e-11 9.25420e-11 3 -1.965232346907153e+00 -1.965232346902798e+00 4.35474e-12 1.64755e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.907681279111285e+00 1.907681279108302e+00 2.98317e-12 5.74980e-11 2 -2.729681427877516e+00 -2.729681427882967e+00 5.45120e-12 8.39346e-11 3 -3.551908068595009e-01 -3.551908068551752e-01 4.32565e-12 1.27796e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -3.612532392156891e+00 -3.612532392133826e+00 2.30651e-11 2.46125e-10 2 -4.751780841678201e+00 -4.751780841671799e+00 6.40199e-12 7.97704e-10 * 3 -7.539475288357441e+00 -7.539475288356168e+00 1.27276e-12 1.67155e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 7.396148842794220e+00 7.396148842799262e+00 5.04130e-12 4.72777e-11 2 1.019733779879363e+01 1.019733779879193e+01 1.69287e-12 6.85976e-11 3 -9.233678910640720e+00 -9.233678910631824e+00 8.89600e-12 3.58042e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.314307491589639e+01 1.314307491589094e+01 5.44809e-12 2.09877e-11 2 -9.621427028897108e+00 -9.621427028892306e+00 4.80149e-12 8.38117e-10 * 3 8.864904465748824e+00 8.864904465790787e+00 4.19629e-11 5.93605e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -6.585476915690890e+00 -6.585476915674500e+00 1.63904e-11 2.34506e-11 2 2.420818094633688e+00 2.420818094666722e+00 3.30340e-11 8.43112e-11 3 1.261474070091663e+01 1.261474070091389e+01 2.73914e-12 2.65180e-10 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 2.00520e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.67135e-10 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 3.67135e-10 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.