!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 Supported species : C Fe 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 = 3.260420036315919 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.866288550555318e+00 -1.866288550626515e+00 7.11977e-11 5.68075e-10 2 -1.120076751217024e+00 -1.120076750977257e+00 2.39767e-10 5.31166e-10 3 -1.546030781696293e+00 -1.546030781631321e+00 6.49727e-11 8.71988e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 1.032482023825617e+00 1.032482023587405e+00 2.38212e-10 9.83730e-10 2 7.980538141177448e-02 7.980538148778196e-02 7.60075e-11 1.41906e-09 3 -2.542678429212835e+00 -2.542678429142852e+00 6.99831e-11 1.14847e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 6.340235476553224e-01 6.340235476457116e-01 9.61087e-12 9.58090e-10 2 -2.743947145149100e+00 -2.743947144992790e+00 1.56310e-10 7.40406e-10 3 3.518490294292583e-01 3.518490295341202e-01 1.04862e-10 9.93378e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.705625260153095e+00 -2.705625260314846e+00 1.61751e-10 1.26158e-09 2 8.406214737828797e-01 8.406214737596537e-01 2.32260e-11 1.55003e-09 3 -7.288025251055834e-02 -7.288025248989501e-02 2.06633e-11 1.08538e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 2.347508076317803e+00 2.347508076563048e+00 2.45246e-10 2.68220e-10 2 4.292294698770653e-02 4.292294700039651e-02 1.26900e-11 2.29166e-09 3 -2.250785731431295e+00 -2.250785731432245e+00 9.50351e-13 1.98910e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.721133306885450e+00 -3.721133306986285e+00 1.00836e-10 3.98199e-09 2 -7.324892922357312e+00 -7.324892922385106e+00 2.77947e-11 1.93269e-09 3 1.041361613311833e+01 1.041361613301262e+01 1.05706e-10 1.99873e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 2.739721613787929e+00 2.739721613388278e+00 3.99651e-10 1.15763e-09 2 4.184148843594307e+00 4.184148843741867e+00 1.47560e-10 5.49497e-10 3 -9.051238698307243e+00 -9.051238698427367e+00 1.20124e-10 3.26199e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 1.979133460201238e+00 1.979133460316705e+00 1.15467e-10 5.42909e-10 2 -1.111821672493869e+00 -1.111821672505618e+00 1.17490e-11 2.33701e-09 3 -3.098934896904936e+00 -3.098934896799212e+00 1.05724e-10 3.01808e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.778670985699661e+00 -1.778670984890352e+00 8.09309e-10 6.40608e-10 2 -1.590077260197960e-01 -1.590077262173225e-01 1.97527e-10 5.31917e-10 3 -2.325162845634060e+00 -2.325162844890508e+00 7.43552e-10 8.63993e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 2.612377906196477e-01 2.612377907762730e-01 1.56625e-10 4.69997e-10 2 2.405922379663594e+00 2.405922379803613e+00 1.40019e-10 9.12286e-10 3 -1.942931344455601e+00 -1.942931344658341e+00 2.02740e-10 2.36425e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -9.931191125113780e-01 -9.931191131151175e-01 6.03740e-10 8.87654e-10 2 -8.154499794223895e-01 -8.154499794143920e-01 7.99749e-12 3.09602e-10 3 2.610231459210680e-01 2.610231455777812e-01 3.43287e-10 1.82225e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.073828524501184e+00 -2.073828524540139e+00 3.89551e-11 9.75333e-10 2 1.679243598641005e+00 1.679243598632262e+00 8.74278e-12 7.18296e-10 3 1.089884997675991e-01 1.089884996030498e-01 1.64549e-10 2.11239e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.460283267381447e-02 -1.460283325227595e-02 5.78461e-10 7.08992e-10 2 -3.936238390324719e-01 -3.936238393597014e-01 3.27229e-10 6.08600e-10 3 -3.675140351764767e+00 -3.675140351777086e+00 1.23190e-11 2.28079e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.935386531764028e+00 1.935386531893068e+00 1.29041e-10 1.08392e-09 2 1.669823970987591e+00 1.669823970787979e+00 1.99611e-10 3.71265e-09 3 -1.616090084010948e+00 -1.616090083894968e+00 1.15980e-10 2.57107e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 3.168661622626714e+00 3.168661622770413e+00 1.43699e-10 8.05827e-10 2 1.910349960105550e-02 1.910349971698725e-02 1.15932e-10 2.67025e-09 3 9.159602488640575e-02 9.159602515473628e-02 2.68331e-10 1.61568e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.506193955929308e-01 -5.506193954512808e-01 1.41650e-10 1.15263e-09 2 2.887105314824356e+00 2.887105314658288e+00 1.66068e-10 5.57421e-10 3 3.574905539504165e-02 3.574905530629384e-02 8.87478e-11 2.06222e-09 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.475085648680336e+00 -2.475085648749379e+00 6.90425e-11 8.62646e-10 2 -1.770848976927476e+00 -1.770848977132510e+00 2.05035e-10 1.49083e-09 3 3.912936279553836e-01 3.912936280818959e-01 1.26512e-10 3.15143e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 3.070670615843135e-01 3.070670612407733e-01 3.43540e-10 8.72604e-10 2 3.636556605647944e-01 3.636556605602208e-01 4.57362e-12 6.51415e-10 3 6.435634355713465e-02 6.435634363343577e-02 7.63011e-11 8.86757e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 1.275370373013847e-01 1.275370376927865e-01 3.91402e-10 4.57284e-10 2 -1.995593459136618e+00 -1.995593459260784e+00 1.24167e-10 3.58841e-10 3 1.789451651385471e+00 1.789451651331859e+00 5.36116e-11 6.47551e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.470731857515966e+00 -1.470731857458087e+00 5.78790e-11 1.20820e-09 2 6.040187902659508e-01 6.040187901073123e-01 1.58639e-10 5.96409e-10 3 1.703752950167494e+00 1.703752950566612e+00 3.99118e-10 1.74114e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.614736245391276e-01 -1.614736244247514e-01 1.14376e-10 6.08072e-10 2 -2.405537801739451e+00 -2.405537802751019e+00 1.01157e-09 2.58378e-09 3 -1.352581624825109e-01 -1.352581624254279e-01 5.70830e-11 2.04784e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 1.990094349719672e+00 1.990094349838889e+00 1.19216e-10 6.86869e-10 2 -5.512975465370002e-01 -5.512975463517981e-01 1.85202e-10 3.08864e-10 3 2.291624054362967e-01 2.291624052957580e-01 1.40539e-10 2.84660e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.322310437325450e+00 1.322310437111117e+00 2.14333e-10 4.60150e-10 2 -1.198953803207099e+00 -1.198953803188259e+00 1.88403e-11 3.41913e-10 3 1.969959899396546e+00 1.969959899288758e+00 1.07788e-10 5.27885e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 1.302613317095001e+01 1.302613317028587e+01 6.64143e-10 1.91154e-09 2 1.056362881494567e+01 1.056362881512728e+01 1.81608e-10 4.34474e-10 3 1.445907940534014e+00 1.445907940445506e+00 8.85083e-11 7.77029e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.092577320418907e+00 -2.092577320350456e+00 6.84510e-11 1.10091e-10 2 -8.702856321618996e-01 -8.702856322462784e-01 8.43788e-11 3.69599e-10 3 -2.314924192854857e-02 -2.314924177229990e-02 1.56249e-10 6.60109e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.532729813307502e-01 -5.532729813170369e-01 1.37133e-11 1.78070e-09 2 2.228094735656625e+00 2.228094735631880e+00 2.47447e-11 3.61593e-10 3 2.924517083163253e-01 2.924517084522255e-01 1.35900e-10 5.67060e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -8.337174554854123e-01 -8.337174553575702e-01 1.27842e-10 9.15666e-10 2 -3.373991660803488e-01 -3.373991660345809e-01 4.57679e-11 8.18903e-10 3 1.589468386188658e+00 1.589468386091872e+00 9.67857e-11 5.60076e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.641660424633762e+00 -1.641660424680462e+00 4.67000e-11 2.75719e-09 2 1.278194527257844e+00 1.278194527235802e+00 2.20428e-11 1.05924e-10 3 1.563201834480839e+00 1.563201834490918e+00 1.00784e-11 3.13395e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -5.286352089599322e-04 -5.286355911214079e-04 3.82161e-10 1.72706e-09 2 3.003388652536985e-01 3.003388656211613e-01 3.67463e-10 1.76652e-09 3 3.219929785644470e-01 3.219929784791506e-01 8.52964e-11 7.27345e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 2.299942319613351e+00 2.299942319636951e+00 2.35998e-11 1.61053e-10 2 1.666498945343904e+00 1.666498945438529e+00 9.46254e-11 4.33299e-10 3 2.762513690783043e-01 2.762513690419875e-01 3.63168e-11 6.30519e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.373214667953991e+01 -6.373214667853168e+01 1.00823e-09 1.48338e-08 * 2 4.732220315882328e+01 4.732220315899635e+01 1.73074e-10 5.70309e-09 * 3 6.947836590249830e+00 6.947836590361339e+00 1.11509e-10 4.99146e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 5.349384355263348e+01 5.349384355231289e+01 3.20590e-10 6.73207e-09 * 2 -5.533659448612418e+01 -5.533659448540566e+01 7.18522e-10 2.11245e-09 3 -1.567628753488851e+00 -1.567628753461578e+00 2.72726e-11 1.47375e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 7.22920e-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 = Fe | a0 = 3.6584033966064453 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.371801035565745e-01 -2.371801034898835e-01 6.66910e-11 4.33295e-09 2 -1.619164534626481e-01 -1.619164534491629e-01 1.34852e-11 3.71424e-09 3 2.770239692038555e-01 2.770239685983506e-01 6.05505e-10 2.04126e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 6.510081349221338e-01 6.510081347442994e-01 1.77834e-10 9.80258e-10 2 -7.109948347798029e-02 -7.109948327468887e-02 2.03291e-10 3.77544e-09 3 3.381672048501596e-01 3.381672037178305e-01 1.13233e-09 2.89521e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 6.884285534652855e-01 6.884285535869122e-01 1.21627e-10 3.79742e-10 2 -1.045540114494728e+00 -1.045540114976921e+00 4.82192e-10 2.09254e-09 3 -1.689917427329194e+00 -1.689917427911550e+00 5.82356e-10 2.49187e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -3.170940037494858e-01 -3.170940045377771e-01 7.88291e-10 5.72046e-10 2 3.104348169711706e-01 3.104348170867142e-01 1.15544e-10 6.71720e-09 3 5.423484408923110e-01 5.423484409730589e-01 8.07479e-11 1.07359e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 3.010489860845506e-01 3.010489869964236e-01 9.11873e-10 3.22638e-09 2 1.496098218150239e+00 1.496098218822895e+00 6.72655e-10 1.62878e-09 3 1.042013110749090e+00 1.042013111081595e+00 3.32506e-10 5.76796e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -3.791940150183080e-01 -3.791940153146646e-01 2.96357e-10 2.39823e-09 2 -2.140031784456483e-01 -2.140031786683317e-01 2.22683e-10 3.18403e-09 3 1.518831456184948e-01 1.518831463497937e-01 7.31299e-10 7.03660e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.940829729786131e-01 -2.940829742945565e-01 1.31594e-09 1.19730e-09 2 -9.552542056289671e-01 -9.552542009400196e-01 4.68895e-09 3.58778e-09 3 -1.608007785695168e+00 -1.608007785139784e+00 5.55384e-10 1.30990e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.750099491957931e+00 -1.750099491232527e+00 7.25404e-10 9.11406e-10 2 -5.651175920955783e-01 -5.651175923870184e-01 2.91440e-10 5.54211e-10 3 -3.850457995669042e-01 -3.850458002172482e-01 6.50344e-10 4.85901e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.036782266110500e-01 3.036782272941247e-01 6.83075e-10 8.97458e-10 2 2.552290180404037e-01 2.552290180349159e-01 5.48772e-12 8.47341e-10 3 -3.544349008960042e-01 -3.544349006971528e-01 1.98851e-10 2.42875e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -3.609033959738981e-01 -3.609033959353053e-01 3.85928e-11 7.31710e-10 2 -3.007768423276789e-01 -3.007768417347557e-01 5.92923e-10 2.65541e-09 3 8.071057273635129e-01 8.071057274973987e-01 1.33886e-10 9.43993e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -9.840883093777382e-02 -9.840882986190133e-02 1.07587e-09 3.08345e-09 2 8.265084865164581e-01 8.265084864373335e-01 7.91246e-11 1.32668e-09 3 -4.452615030671241e-01 -4.452615033588183e-01 2.91694e-10 1.47471e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.194646297103283e+00 1.194646297444986e+00 3.41703e-10 2.42127e-09 2 -8.037176453940401e-01 -8.037176451192209e-01 2.74819e-10 2.03716e-09 3 4.180397106831726e-01 4.180397107702116e-01 8.70390e-11 3.40654e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.149669915520719e+00 1.149669915400512e+00 1.20207e-10 2.46038e-09 2 3.957022707727183e-01 3.957022707812656e-01 8.54733e-12 2.10992e-09 3 6.795673430601694e-01 6.795673436184443e-01 5.58275e-10 4.70716e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.567750959103696e-01 -9.567750959597379e-01 4.93683e-11 6.21988e-10 2 -1.019866380634030e+00 -1.019866380426114e+00 2.07916e-10 7.31983e-10 3 8.425759951408573e-01 8.425759952795790e-01 1.38722e-10 1.10575e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -2.694785873074860e-01 -2.694785866557813e-01 6.51705e-10 2.62190e-09 2 9.423714739015565e-01 9.423714740867104e-01 1.85154e-10 2.57176e-09 3 -5.443468401562356e-01 -5.443468405917814e-01 4.35546e-10 2.09466e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 5.213186301107799e-01 5.213186300665315e-01 4.42485e-11 1.21211e-09 2 -2.751218933970588e-01 -2.751218959936307e-01 2.59657e-09 4.24290e-09 3 -1.357156767323432e+00 -1.357156767517131e+00 1.93699e-10 3.21164e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.670907431118763e-01 4.670907438536493e-01 7.41773e-10 2.79387e-09 2 4.616252155819109e-03 4.616251793503984e-03 3.62315e-10 4.56453e-09 3 5.952378381796067e-01 5.952378382047541e-01 2.51473e-11 2.34900e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.661414445661774e-01 -3.661414454200351e-01 8.53858e-10 7.10788e-10 2 1.416698362770776e+00 1.416698362595339e+00 1.75437e-10 9.78288e-10 3 1.948244107062982e+00 1.948244106682747e+00 3.80235e-10 1.02924e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -9.521885819388211e-02 -9.521885794647808e-02 2.47404e-10 1.15218e-10 2 3.016262270636204e-01 3.016262268443021e-01 2.19318e-10 1.21394e-09 3 -4.670477377973007e-01 -4.670477385046272e-01 7.07327e-10 1.22475e-07 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.530900113143115e-01 5.530900111137373e-01 2.00574e-10 2.51730e-09 2 -5.055280357647598e-01 -5.055280359583185e-01 1.93559e-10 1.31038e-09 3 -4.251200113662528e-01 -4.251200123679700e-01 1.00172e-09 6.85812e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -9.954439092775281e-01 -9.954439094092309e-01 1.31703e-10 1.77302e-09 2 1.812275915439432e-01 1.812275920537052e-01 5.09762e-10 6.51929e-09 3 -1.179337734089897e+00 -1.179337733715444e+00 3.74453e-10 1.45500e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.414178736849099e-01 5.414178731273591e-01 5.57551e-10 4.86445e-09 2 1.714880459869311e+00 1.714880458013277e+00 1.85603e-09 1.97746e-09 3 1.285100033051539e+00 1.285100031629785e+00 1.42175e-09 2.28052e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.896352978105359e+00 1.896352978359990e+00 2.54631e-10 6.97180e-09 2 -1.776866615946900e+00 -1.776866615966843e+00 1.99427e-11 5.78982e-09 3 1.284908846285263e+00 1.284908846557608e+00 2.72345e-10 3.11609e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.916843199910594e+00 -1.916843199866397e+00 4.41971e-11 9.80644e-10 2 1.664785759297636e+00 1.664785759214775e+00 8.28606e-11 2.38386e-09 3 2.864579213480882e-01 2.864579215511757e-01 2.03087e-10 8.04776e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.147013524583214e-01 1.147013524469270e-01 1.13944e-11 1.47496e-09 2 1.330334908874895e-01 1.330334904514904e-01 4.35999e-10 2.40292e-09 3 -9.793965932228775e-01 -9.793965937564211e-01 5.33544e-10 7.30862e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.326178741761611e+00 -1.326178740683422e+00 1.07819e-09 4.80105e-10 2 3.757138133892172e-01 3.757138144116572e-01 1.02244e-09 6.51136e-09 3 2.281932199940562e-01 2.281932199023217e-01 9.17346e-11 5.45608e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -8.470483069125815e-01 -8.470483068143276e-01 9.82538e-11 2.64512e-09 2 -3.258953466840337e-01 -3.258953470028828e-01 3.18849e-10 1.60806e-09 3 9.704133373518246e-01 9.704133380385830e-01 6.86758e-10 9.10577e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.289161507745569e-01 8.289161501332631e-01 6.41294e-10 1.11657e-10 2 -5.192171262815607e-01 -5.192171264416979e-01 1.60137e-10 8.47309e-10 3 -5.312860972486557e-01 -5.312860970132736e-01 2.35382e-10 1.69234e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.855877950797881e+00 1.855877950479171e+00 3.18710e-10 6.94176e-09 2 -5.615872789890100e-01 -5.615872783972006e-01 5.91809e-10 2.65322e-09 3 -5.684223090533678e-01 -5.684223097239733e-01 6.70606e-10 1.74953e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.282401001322963e-01 -5.282401007019194e-01 5.69623e-10 6.33756e-10 2 -5.980872315715945e-01 -5.980872316785943e-01 1.07000e-10 8.24069e-10 3 -2.006969799457778e-01 -2.006969798877361e-01 5.80417e-11 4.67612e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.244878191602894e-01 -5.244878196120057e-01 4.51716e-10 6.31633e-10 2 -4.659314527847389e-01 -4.659314529420066e-01 1.57268e-10 3.65080e-09 3 -6.036027096270842e-01 -6.036027099202009e-01 2.93117e-10 5.70428e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.955730732403826e-01 1.955730732997715e-01 5.93889e-11 1.51139e-09 2 1.466006360505973e-01 1.466006356970303e-01 3.53567e-10 1.53490e-09 3 -3.581987544497080e-01 -3.581987524632834e-01 1.98642e-09 1.40288e-09 ----------------------------------------------------------------------------------------------------- * 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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 7.84869e-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 Fe | a0 = 3.4945140350158725 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -6.848398017795945e-02 -6.848397951044817e-02 6.67511e-10 1.66784e-09 2 1.596422150788017e+00 1.596422151431936e+00 6.43919e-10 1.81648e-09 3 7.829399718449296e-01 7.829399716283504e-01 2.16579e-10 9.25654e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -4.382942116030782e+00 -4.382942115935888e+00 9.48939e-11 9.34294e-10 2 2.262758503055740e+00 2.262758503575081e+00 5.19341e-10 2.93219e-08 * 3 -1.942279377594749e+00 -1.942279376235326e+00 1.35942e-09 3.20462e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.943730874195923e-01 3.943730867761479e-01 6.43444e-10 2.75787e-09 2 1.423826507267182e+00 1.423826506832934e+00 4.34248e-10 2.32478e-09 3 1.976618567824031e+00 1.976618566821388e+00 1.00264e-09 7.21961e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 2.410726500027245e+00 2.410726499929656e+00 9.75890e-11 4.89382e-10 2 -4.635686309575534e+00 -4.635686309681419e+00 1.05885e-10 1.23642e-09 3 -1.936451512844037e-01 -1.936451514861978e-01 2.01794e-10 4.83973e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -8.748410646300108e-01 -8.748410650674612e-01 4.37450e-10 4.59867e-09 2 -1.371013050957158e+00 -1.371013050818017e+00 1.39141e-10 4.61270e-09 3 7.983797839985926e-02 7.983797859230110e-02 1.92442e-10 3.10903e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 1.597833720452619e+00 1.597833720518030e+00 6.54115e-11 1.29247e-09 2 8.809018046118122e-01 8.809018044024501e-01 2.09362e-10 8.24985e-10 3 -2.769585695130985e+00 -2.769585695133277e+00 2.29239e-12 7.76608e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 7.299161598504028e-01 7.299161598708451e-01 2.04423e-11 3.52980e-10 2 -2.276420230017573e+00 -2.276420230467772e+00 4.50199e-10 1.36277e-09 3 -6.067486456311386e-01 -6.067486455131589e-01 1.17980e-10 9.72917e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.066966786371310e+00 -3.066966786294869e+00 7.64411e-11 6.48497e-10 2 -9.452316041987108e-02 -9.452316063629193e-02 2.16421e-10 1.29754e-09 3 4.389984026188470e+00 4.389984026193386e+00 4.91607e-12 5.83123e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 2.324287673897420e+00 2.324287673864138e+00 3.32818e-11 8.78298e-10 2 -3.361439105758912e+00 -3.361439105629442e+00 1.29469e-10 1.49304e-09 3 -6.147436496223129e-01 -6.147436495696975e-01 5.26154e-11 4.77340e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -6.758417099351637e-01 -6.758417100190010e-01 8.38373e-11 6.45183e-10 2 1.597992826195208e+00 1.597992825959611e+00 2.35597e-10 1.08074e-09 3 -1.697463652771011e+00 -1.697463652812543e+00 4.15323e-11 8.97495e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.498585648588905e+00 -1.498585648521311e+00 6.75939e-11 6.75296e-10 2 -1.708969318667185e+00 -1.708969318401052e+00 2.66133e-10 7.63414e-10 3 1.121451981906739e+00 1.121451980924002e+00 9.82737e-10 1.01945e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.269138131379399e+00 -1.269138131395324e+00 1.59244e-11 2.20144e-10 2 1.509265362124576e+00 1.509265362170386e+00 4.58105e-11 5.80721e-10 3 2.560863110657975e-01 2.560863108622585e-01 2.03539e-10 4.31970e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.043511862092361e+00 -1.043511862134993e+00 4.26319e-11 6.34130e-10 2 1.177113516409433e+00 1.177113516386660e+00 2.27729e-11 6.74658e-10 3 -1.487402015638986e-01 -1.487402016542107e-01 9.03122e-11 4.19874e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.799272026737559e-01 -4.799272028000844e-01 1.26329e-10 9.28891e-10 2 -8.076701124537756e-01 -8.076701125376795e-01 8.39039e-11 1.04481e-09 3 2.359121194111575e+00 2.359121194514251e+00 4.02675e-10 3.52185e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -2.363282595001672e-01 -2.363282593156516e-01 1.84516e-10 1.03469e-09 2 5.480831655788514e+00 5.480831655454934e+00 3.33579e-10 1.43762e-09 3 2.024303874544088e+00 2.024303874552156e+00 8.06777e-12 9.31656e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.682146556260072e+00 1.682146555703810e+00 5.56263e-10 5.78509e-09 2 -1.139796095606997e+00 -1.139796095584932e+00 2.20650e-11 1.07401e-09 3 -5.662858878549573e-01 -5.662858878139807e-01 4.09766e-11 1.48001e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.205595302878129e+00 1.205595303148484e+00 2.70355e-10 5.59315e-10 2 1.789950112783933e+00 1.789950113158122e+00 3.74188e-10 3.23429e-09 3 -8.368869740382451e-01 -8.368869739340650e-01 1.04180e-10 1.84121e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.549602102672241e+00 -2.549602102838016e+00 1.65775e-10 3.88067e-09 2 2.300326005305874e+00 2.300326004562538e+00 7.43337e-10 6.55385e-10 3 -5.024807042852624e+00 -5.024807042523067e+00 3.29557e-10 6.38786e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.202929585274978e+00 -1.202929585247083e+00 2.78941e-11 1.73288e-10 2 -2.701073321317448e+00 -2.701073321337216e+00 1.97677e-11 6.29161e-10 3 1.487963319821036e+00 1.487963319667534e+00 1.53502e-10 1.93745e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.134696665774933e-01 -1.134696664552758e-01 1.22217e-10 6.56269e-10 2 1.549837720219740e+00 1.549837720558368e+00 3.38627e-10 9.37165e-10 3 -1.511837625808349e+00 -1.511837624946029e+00 8.62321e-10 2.11028e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -5.798112606338841e-01 -5.798112610448739e-01 4.10990e-10 5.80921e-10 2 -1.445169947382065e+00 -1.445169947296991e+00 8.50735e-11 1.00997e-09 3 -1.497074758646102e+00 -1.497074758627726e+00 1.83757e-11 1.07985e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 3.028482976804339e-01 3.028482975942158e-01 8.62180e-11 6.65795e-10 2 6.719031043607937e-02 6.719031050012683e-02 6.40475e-11 5.73255e-10 3 2.535129895050222e+00 2.535129895036014e+00 1.42082e-11 9.77759e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.658153391956799e-01 -8.658153392344817e-01 3.88019e-11 5.08467e-10 2 1.623764947766903e+00 1.623764947719414e+00 4.74891e-11 5.07585e-10 3 -1.054535246221568e+00 -1.054535246260165e+00 3.85973e-11 1.77870e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.381991277943504e+00 3.381991278020299e+00 7.67950e-11 4.58378e-09 2 2.306635492918021e+00 2.306635493285449e+00 3.67428e-10 1.74403e-09 3 2.510480483733535e+00 2.510480482421163e+00 1.31237e-09 4.31466e-09 ----------------------------------------------------------------------------------------------------- 25 C 1 1.276490911632604e+00 1.276490911580888e+00 5.17169e-11 7.28555e-10 2 -2.717451514025019e+00 -2.717451514271673e+00 2.46654e-10 7.30786e-10 3 3.859238065364806e+00 3.859238065392470e+00 2.76645e-11 5.76260e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 2.654742670431549e+00 2.654742670539452e+00 1.07903e-10 6.72444e-10 2 1.839149593171710e+00 1.839149592998002e+00 1.73709e-10 8.26927e-10 3 -2.994024808434854e-01 -2.994024811752170e-01 3.31732e-10 6.43408e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.632618349233489e-01 -1.632618357249778e-01 8.01629e-10 1.88875e-09 2 6.916154735340950e-01 6.916154738147939e-01 2.80699e-10 2.71389e-09 3 -1.004042302636535e+00 -1.004042303040241e+00 4.03706e-10 2.37163e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.025682736097639e+00 -1.025682736178418e+00 8.07787e-11 1.37492e-09 2 -4.182744281242577e-01 -4.182744282837425e-01 1.59485e-10 4.27503e-09 3 2.377989490287435e-03 2.377989616553213e-03 1.26266e-10 2.33429e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.594004796871447e+00 5.594004796874385e+00 2.93809e-12 2.74691e-09 2 -2.833837240901236e+00 -2.833837241066481e+00 1.65245e-10 3.42771e-09 3 -1.350868186187764e+00 -1.350868186135761e+00 5.20028e-11 3.96032e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.299326097910286e-01 -1.299326065715744e-01 3.21945e-09 2.49787e-09 2 -9.321993850039609e-01 -9.321993845433256e-01 4.60635e-10 1.38792e-09 3 -9.049474804649874e-01 -9.049474806270568e-01 1.62069e-10 1.76615e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 -9.737227016553199e+00 -9.737227016395455e+00 1.57744e-10 2.81987e-09 2 6.833848229450895e+00 6.833848230024445e+00 5.73550e-10 7.94325e-09 * 3 5.361754889486625e-01 5.361754889067972e-01 4.18653e-11 1.78318e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.409341957754285e+00 6.409341958185045e+00 4.30760e-10 2.33361e-09 2 -8.487906991616740e+00 -8.487906990767808e+00 8.48932e-10 6.91746e-09 * 3 -1.897814789140926e+00 -1.897814788789133e+00 3.51793e-10 1.97154e-09 ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 5.30977e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.22920e-07 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.22920e-07 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.