!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hepburn_Ackland_FeC__MO_143977152728_004 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 = 3.26042003632 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.866288550555320e+00 -1.866288550510261e+00 4.50591e-11 6.46057e-10 2 -1.120076751217029e+00 -1.120076751289388e+00 7.23590e-11 3.14003e-10 3 -1.546030781696298e+00 -1.546030781492234e+00 2.04064e-10 1.08411e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 1.032482023825621e+00 1.032482023826983e+00 1.36180e-12 9.71650e-10 2 7.980538141176871e-02 7.980538153064665e-02 1.18878e-10 9.45534e-10 3 -2.542678429212838e+00 -2.542678429264335e+00 5.14966e-11 4.65838e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 6.340235476553160e-01 6.340235478230642e-01 1.67748e-10 7.77381e-10 2 -2.743947145149093e+00 -2.743947145410229e+00 2.61136e-10 1.42627e-09 3 3.518490294292571e-01 3.518490291528469e-01 2.76410e-10 2.04830e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.705625260153095e+00 -2.705625260056876e+00 9.62190e-11 3.91674e-10 2 8.406214737828734e-01 8.406214740423368e-01 2.59463e-10 2.01683e-09 3 -7.288025251055677e-02 -7.288025248019561e-02 3.03612e-11 2.64421e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 2.347508076317431e+00 2.347508075929492e+00 3.87939e-10 5.69502e-09 * 2 4.292294698741185e-02 4.292294694722937e-02 4.01825e-11 3.45155e-10 3 -2.250785731431229e+00 -2.250785731174012e+00 2.57216e-10 2.97126e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.721133306884898e+00 -3.721133306890726e+00 5.82778e-12 4.06622e-10 2 -7.324892922356687e+00 -7.324892922307855e+00 4.88320e-11 8.30013e-10 3 1.041361613311754e+01 1.041361613327352e+01 1.55977e-10 8.69763e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 2.739721613787855e+00 2.739721613844158e+00 5.63039e-11 5.90979e-10 2 4.184148843593946e+00 4.184148843776589e+00 1.82643e-10 1.27645e-09 3 -9.051238698306664e+00 -9.051238698170717e+00 1.35946e-10 1.34384e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 1.979133460201120e+00 1.979133460290131e+00 8.90108e-11 5.74089e-09 * 2 -1.111821672493855e+00 -1.111821672686573e+00 1.92718e-10 1.58961e-09 3 -3.098934896904781e+00 -3.098934896914852e+00 1.00702e-11 1.22663e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.778670985699664e+00 -1.778670984407402e+00 1.29226e-09 1.13194e-09 2 -1.590077260197914e-01 -1.590077261661203e-01 1.46329e-10 1.27480e-09 3 -2.325162845634059e+00 -2.325162845272643e+00 3.61416e-10 5.34719e-09 * ----------------------------------------------------------------------------------------------------- 10 C 1 2.612377906196284e-01 2.612377902204310e-01 3.99197e-10 1.07631e-09 2 2.405922379663598e+00 2.405922380035067e+00 3.71469e-10 3.23346e-09 3 -1.942931344455641e+00 -1.942931344495600e+00 3.99587e-11 7.94121e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -9.931191125113721e-01 -9.931191127586504e-01 2.47278e-10 1.48372e-09 2 -8.154499794223907e-01 -8.154499794481479e-01 2.57572e-11 3.19189e-09 3 2.610231459210680e-01 2.610231462936690e-01 3.72601e-10 2.02527e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.073828524501188e+00 -2.073828524262189e+00 2.38999e-10 8.24440e-09 * 2 1.679243598641003e+00 1.679243598577512e+00 6.34910e-11 3.47380e-09 3 1.089884997675990e-01 1.089884997587135e-01 8.88548e-12 2.07541e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.460283267381353e-02 -1.460283376562953e-02 1.09182e-09 5.74182e-10 2 -3.936238390324749e-01 -3.936238393673768e-01 3.34902e-10 9.73816e-10 3 -3.675140351764771e+00 -3.675140352809839e+00 1.04507e-09 5.02058e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.935386531764027e+00 1.935386531921265e+00 1.57237e-10 7.05220e-10 2 1.669823970987592e+00 1.669823971219647e+00 2.32055e-10 1.99209e-09 3 -1.616090084010952e+00 -1.616090083716209e+00 2.94743e-10 8.01677e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 3.168661622626727e+00 3.168661622798024e+00 1.71297e-10 1.05871e-09 2 1.910349960107427e-02 1.910349969388453e-02 9.28103e-11 8.15677e-10 3 9.159602488641029e-02 9.159602496976546e-02 8.33552e-11 1.51586e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.506193955929032e-01 -5.506193954775368e-01 1.15366e-10 8.90584e-10 2 2.887105314824363e+00 2.887105315124432e+00 3.00069e-10 3.14712e-09 3 3.574905539507798e-02 3.574905561686151e-02 2.21784e-10 6.61943e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 -2.475085648680336e+00 -2.475085648670824e+00 9.51239e-12 6.39779e-10 2 -1.770848976927480e+00 -1.770848976765859e+00 1.61621e-10 1.20125e-09 3 3.912936279553773e-01 3.912936281233833e-01 1.68006e-10 3.04327e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 3.070670615843177e-01 3.070670607308642e-01 8.53454e-10 1.63441e-09 2 3.636556605647884e-01 3.636556599717705e-01 5.93018e-10 1.15497e-09 3 6.435634355714996e-02 6.435634372148868e-02 1.64339e-10 8.50949e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 1.275370373013824e-01 1.275370372718634e-01 2.95190e-11 2.54636e-09 2 -1.995593459136617e+00 -1.995593459041193e+00 9.54241e-11 3.23916e-09 3 1.789451651385468e+00 1.789451650935465e+00 4.50003e-10 6.78209e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.470731857515961e+00 -1.470731857344505e+00 1.71456e-10 5.32542e-10 2 6.040187902659530e-01 6.040187902947525e-01 2.87995e-11 4.32391e-10 3 1.703752950167495e+00 1.703752950224772e+00 5.72768e-11 6.47964e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.614736245391190e-01 -1.614736246139798e-01 7.48609e-11 2.28641e-09 2 -2.405537801739438e+00 -2.405537801725075e+00 1.43632e-11 8.81079e-10 3 -1.352581624825140e-01 -1.352581628900582e-01 4.07544e-10 1.52627e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.990094349719655e+00 1.990094349705879e+00 1.37761e-11 3.91395e-10 2 -5.512975465370096e-01 -5.512975466896191e-01 1.52609e-10 2.09934e-10 3 2.291624054362853e-01 2.291624055212975e-01 8.50122e-11 4.83644e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.322310437325452e+00 1.322310437230566e+00 9.48861e-11 1.98591e-09 2 -1.198953803207098e+00 -1.198953803065326e+00 1.41772e-10 1.20936e-09 3 1.969959899396553e+00 1.969959899467666e+00 7.11129e-11 1.00392e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 1.302613317094940e+01 1.302613317096981e+01 2.04032e-11 3.82515e-10 2 1.056362881494516e+01 1.056362881482730e+01 1.17856e-10 1.09420e-09 3 1.445907940534040e+00 1.445907940531226e+00 2.81353e-12 1.20737e-09 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.092577320418908e+00 -2.092577320303563e+00 1.15346e-10 1.11876e-09 2 -8.702856321618949e-01 -8.702856319669133e-01 1.94982e-10 9.96322e-10 3 -2.314924192854013e-02 -2.314924211450605e-02 1.85966e-10 1.50469e-09 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.532729813307441e-01 -5.532729813063070e-01 2.44371e-11 1.43061e-09 2 2.228094735656617e+00 2.228094735993317e+00 3.36700e-10 7.13779e-10 3 2.924517083163219e-01 2.924517083498687e-01 3.35468e-11 1.91980e-09 ----------------------------------------------------------------------------------------------------- 27 C 1 -8.337174554854221e-01 -8.337174554410898e-01 4.43323e-11 3.61157e-10 2 -3.373991660803501e-01 -3.373991660925877e-01 1.22376e-11 8.64209e-10 3 1.589468386188650e+00 1.589468386170811e+00 1.78386e-11 1.22843e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.641660424633760e+00 -1.641660424643772e+00 1.00122e-11 2.73821e-10 2 1.278194527257845e+00 1.278194527207451e+00 5.03937e-11 1.35576e-10 3 1.563201834480841e+00 1.563201834462124e+00 1.87177e-11 8.30701e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -5.286352089626523e-04 -5.286353862257979e-04 1.77263e-10 1.09821e-09 2 3.003388652537011e-01 3.003388651526094e-01 1.01092e-10 1.19948e-09 3 3.219929785644610e-01 3.219929785868573e-01 2.23963e-11 2.33835e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 2.299942319613351e+00 2.299942319637724e+00 2.43729e-11 8.20744e-10 2 1.666498945343899e+00 1.666498945312941e+00 3.09586e-11 3.61789e-10 3 2.762513690783189e-01 2.762513693963926e-01 3.18074e-10 3.33124e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -6.373214667953250e+01 -6.373214667962532e+01 9.28182e-11 5.96805e-09 * 2 4.732220315881644e+01 4.732220315892838e+01 1.11939e-10 1.21592e-09 3 6.947836590249310e+00 6.947836590237906e+00 1.14042e-11 8.50886e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 5.349384355262668e+01 5.349384355307168e+01 4.45006e-10 7.15866e-09 * 2 -5.533659448611682e+01 -5.533659448638009e+01 2.63277e-10 9.68299e-10 3 -1.567628753488384e+00 -1.567628753551203e+00 6.28193e-11 4.24236e-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 = 29, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.35322e-07 max{(|F_model|+|F_numer|)/2, 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 = 3.65840339661 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.371801035565737e-01 -2.371801032843717e-01 2.72202e-10 4.12404e-09 2 -1.619164534626405e-01 -1.619164533083747e-01 1.54266e-10 6.19579e-09 3 2.770239692038548e-01 2.770239690282094e-01 1.75645e-10 4.59799e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 6.510081349221276e-01 6.510081350069178e-01 8.47902e-11 4.11458e-10 2 -7.109948347798442e-02 -7.109948386240506e-02 3.84421e-10 9.06860e-10 3 3.381672048501568e-01 3.381672048598898e-01 9.73299e-12 9.01437e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 6.884285534652899e-01 6.884285535501855e-01 8.48956e-11 5.43614e-10 2 -1.045540114494725e+00 -1.045540115120790e+00 6.26065e-10 7.20003e-09 3 -1.689917427329187e+00 -1.689917426151823e+00 1.17736e-09 4.95262e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -3.170940037494753e-01 -3.170940030422718e-01 7.07203e-10 8.97201e-10 2 3.104348169711725e-01 3.104348176592329e-01 6.88060e-10 6.06562e-09 3 5.423484408923087e-01 5.423484409184595e-01 2.61507e-11 8.73747e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 3.010489860845533e-01 3.010489860745108e-01 1.00425e-11 3.31147e-09 2 1.496098218150241e+00 1.496098217749057e+00 4.01185e-10 2.00784e-09 3 1.042013110749092e+00 1.042013110627046e+00 1.22046e-10 3.76666e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -3.791940150183106e-01 -3.791940147293195e-01 2.88991e-10 2.81957e-09 2 -2.140031784456446e-01 -2.140031783109755e-01 1.34669e-10 1.56710e-09 3 1.518831456184862e-01 1.518831453506070e-01 2.67879e-10 2.20473e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.940829729786110e-01 -2.940829747264291e-01 1.74782e-09 1.90440e-09 2 -9.552542056289607e-01 -9.552542033459253e-01 2.28304e-09 1.83455e-08 * 3 -1.608007785695144e+00 -1.608007784131421e+00 1.56372e-09 1.40896e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.750099491957941e+00 -1.750099491407374e+00 5.50566e-10 1.51182e-09 2 -5.651175920955691e-01 -5.651175916348983e-01 4.60671e-10 1.27434e-08 3 -3.850457995668979e-01 -3.850457993492296e-01 2.17668e-10 2.85894e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.036782266110532e-01 3.036782260187006e-01 5.92353e-10 2.21686e-09 2 2.552290180404023e-01 2.552290179650119e-01 7.53904e-11 3.02876e-09 3 -3.544349008959998e-01 -3.544349016128258e-01 7.16826e-10 1.04602e-08 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -3.609033959738998e-01 -3.609033962829929e-01 3.09093e-10 3.26587e-09 2 -3.007768423276758e-01 -3.007768429489494e-01 6.21274e-10 2.92829e-09 3 8.071057273635119e-01 8.071057271979447e-01 1.65567e-10 1.09919e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -9.840883093778315e-02 -9.840883050498057e-02 4.32803e-10 2.49790e-09 2 8.265084865164501e-01 8.265084860993913e-01 4.17059e-10 2.20516e-09 3 -4.452615030671223e-01 -4.452615018950030e-01 1.17212e-09 5.84241e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.194646297103280e+00 1.194646297132863e+00 2.95834e-11 3.81017e-09 2 -8.037176453940409e-01 -8.037176453694188e-01 2.46221e-11 1.37111e-09 3 4.180397106831675e-01 4.180397109461778e-01 2.63010e-10 1.34125e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.149669915520726e+00 1.149669915757461e+00 2.36735e-10 5.11720e-09 2 3.957022707727085e-01 3.957022711594604e-01 3.86752e-10 4.57298e-09 3 6.795673430601670e-01 6.795673430645194e-01 4.35241e-12 5.75673e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.567750959103678e-01 -9.567750958116399e-01 9.87279e-11 3.85767e-09 2 -1.019866380634028e+00 -1.019866380506517e+00 1.27511e-10 2.29940e-09 3 8.425759951408579e-01 8.425759952996653e-01 1.58807e-10 5.09965e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -2.694785873074949e-01 -2.694785860054816e-01 1.30201e-09 8.64455e-09 2 9.423714739015576e-01 9.423714743377115e-01 4.36154e-10 6.27444e-09 3 -5.443468401562366e-01 -5.443468398272365e-01 3.29000e-10 6.80827e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 5.213186301107919e-01 5.213186297357620e-01 3.75030e-10 3.99517e-09 2 -2.751218933970576e-01 -2.751218933117715e-01 8.52861e-11 1.23082e-09 3 -1.357156767323436e+00 -1.357156767136688e+00 1.86749e-10 6.14783e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.670907431118719e-01 4.670907437380099e-01 6.26138e-10 3.97323e-09 2 4.616252155819046e-03 4.616252436425282e-03 2.80606e-10 2.00357e-09 3 5.952378381796016e-01 5.952378389568593e-01 7.77258e-10 4.66954e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.661414445661713e-01 -3.661414450268066e-01 4.60635e-10 1.57791e-08 2 1.416698362770774e+00 1.416698362721785e+00 4.89893e-11 3.66976e-09 3 1.948244107062978e+00 1.948244107178972e+00 1.15994e-10 4.50563e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -9.521885819387974e-02 -9.521885795239794e-02 2.41482e-10 1.81615e-09 2 3.016262270636232e-01 3.016262272566379e-01 1.93015e-10 8.38992e-10 3 -4.670477377972989e-01 -4.670477377182646e-01 7.90342e-11 5.15950e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.530900113143077e-01 5.530900114731236e-01 1.58816e-10 3.54719e-09 2 -5.055280357647610e-01 -5.055280360237018e-01 2.58941e-10 6.49677e-09 3 -4.251200113662520e-01 -4.251200089344493e-01 2.43180e-09 3.74074e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -9.954439092775504e-01 -9.954439091872305e-01 9.03200e-11 3.29402e-09 2 1.812275915439301e-01 1.812275906716615e-01 8.72269e-10 3.70361e-09 3 -1.179337734089930e+00 -1.179337733885286e+00 2.04645e-10 2.96270e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.414178736849204e-01 5.414178743442404e-01 6.59320e-10 3.61503e-09 2 1.714880459869292e+00 1.714880459116316e+00 7.52977e-10 7.78856e-08 * 3 1.285100033051522e+00 1.285100031236314e+00 1.81521e-09 3.04125e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.896352978105387e+00 1.896352977973144e+00 1.32243e-10 2.70048e-09 2 -1.776866615946903e+00 -1.776866616606974e+00 6.60071e-10 1.80908e-09 3 1.284908846285286e+00 1.284908844973237e+00 1.31205e-09 3.50305e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.916843199910606e+00 -1.916843199863717e+00 4.68883e-11 3.55671e-09 2 1.664785759297640e+00 1.664785758641908e+00 6.55732e-10 7.45968e-09 3 2.864579213480994e-01 2.864579252543676e-01 3.90627e-09 6.51913e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.147013524583167e-01 1.147013523474915e-01 1.10825e-10 1.31884e-08 2 1.330334908874919e-01 1.330334916887121e-01 8.01220e-10 5.33914e-09 3 -9.793965932228755e-01 -9.793965930722915e-01 1.50584e-10 1.05430e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.326178741761620e+00 -1.326178741949328e+00 1.87708e-10 1.15835e-08 2 3.757138133892263e-01 3.757138162483893e-01 2.85916e-09 7.33699e-09 3 2.281932199940720e-01 2.281932188860409e-01 1.10803e-09 1.46548e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -8.470483069125652e-01 -8.470483066635259e-01 2.49039e-10 1.54170e-09 2 -3.258953466840195e-01 -3.258953467777551e-01 9.37356e-11 2.99229e-09 3 9.704133373518287e-01 9.704133364498607e-01 9.01968e-10 2.90210e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.289161507745594e-01 8.289161504687463e-01 3.05813e-10 5.58945e-09 2 -5.192171262815646e-01 -5.192171264330300e-01 1.51465e-10 1.35739e-09 3 -5.312860972486606e-01 -5.312860975231438e-01 2.74483e-10 1.39467e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.855877950797880e+00 1.855877950641877e+00 1.56003e-10 3.72429e-09 2 -5.615872789890120e-01 -5.615872797856551e-01 7.96643e-10 2.74173e-09 3 -5.684223090533745e-01 -5.684223095230821e-01 4.69708e-10 9.63801e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.282401001322969e-01 -5.282401005877601e-01 4.55463e-10 6.01657e-10 2 -5.980872315715960e-01 -5.980872313617384e-01 2.09858e-10 1.50248e-09 3 -2.006969799457809e-01 -2.006969801693379e-01 2.23557e-10 7.50941e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.244878191602766e-01 -5.244878197111636e-01 5.50887e-10 4.95775e-09 2 -4.659314527847399e-01 -4.659314529002070e-01 1.15467e-10 4.99088e-10 3 -6.036027096270828e-01 -6.036027100584763e-01 4.31393e-10 7.75021e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.955730732403601e-01 1.955730728602233e-01 3.80137e-10 1.10588e-09 2 1.466006360505925e-01 1.466006357844810e-01 2.66111e-10 5.65646e-09 3 -3.581987544497109e-01 -3.581987536491556e-01 8.00555e-10 3.50080e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.07866e-08 max{(|F_model|+|F_numer|)/2, 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 = 3.47592595223 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.740641010782348e+00 1.707409083997138e+00 3.32319e-02 7.26952e-10 2 9.564611451214152e-01 9.580154439519426e-01 1.55430e-03 1.39948e-08 3 1.667163560134203e+00 1.637281790351258e+00 2.98818e-02 1.41750e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -4.404730533113675e-01 -4.656025263817054e-01 2.51295e-02 4.30272e-08 * 2 -2.818866703685470e+00 -2.801741568547981e+00 1.71251e-02 1.67902e-08 3 1.401009727700404e+00 1.384699913568809e+00 1.63098e-02 5.76901e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.812801529942762e-01 -1.352481366853014e-01 4.60320e-02 8.57095e-10 2 1.503897773406513e+00 1.405084973033976e+00 9.88128e-02 4.26107e-09 3 -3.952822549772092e+00 -3.910278955930659e+00 4.25436e-02 8.97872e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.017599777208389e-01 5.583166989150632e-01 4.34433e-02 1.76656e-07 * 2 9.171120490371756e-01 8.955452690809479e-01 2.15668e-02 6.20869e-09 3 4.436734857302636e-02 3.040676990549137e-02 1.39606e-02 4.77399e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.798386186788750e+00 -2.796126618491436e+00 2.25957e-03 2.19729e-07 * 2 -1.390525549884645e-01 -1.898074457388280e-01 5.07549e-02 8.16389e-08 * 3 9.533654316668484e-02 9.152804498462214e-02 3.80850e-03 8.50792e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 2.215414723941543e+00 2.239815489927681e+00 2.44008e-02 9.54423e-10 2 2.032483928604226e-01 2.033650116830055e-01 1.16619e-04 5.11969e-10 3 -2.092676510625155e+00 -2.092814307764436e+00 1.37797e-04 3.06684e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -3.495360439830662e-02 -3.363108119142241e-02 1.32252e-03 2.23284e-09 2 1.114280685914397e+00 1.092445385096881e+00 2.18353e-02 1.86427e-09 3 3.422771326545823e+00 3.403135947881224e+00 1.96354e-02 3.85376e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.205600745254929e+00 1.221785510083301e+00 1.61848e-02 6.82142e-09 2 -2.332259376025132e+00 -2.337782104224309e+00 5.52273e-03 3.78849e-09 3 -1.754071823524463e-01 -1.805899145335313e-01 5.18273e-03 2.49643e-08 ----------------------------------------------------------------------------------------------------- 9 C 1 -9.894786585808392e-01 -9.969610632039398e-01 7.48240e-03 1.31512e-09 2 -1.002817184538675e+00 -9.937681738188310e-01 9.04901e-03 7.41301e-10 3 1.637559938860814e+00 1.610050942547792e+00 2.75090e-02 2.65677e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -7.629724797940535e-02 -8.348280821571319e-02 7.18556e-03 7.51311e-09 2 1.062887001942503e+00 1.059654160517723e+00 3.23284e-03 1.71886e-09 3 2.462490408548998e+00 2.421540936939306e+00 4.09495e-02 4.81471e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -2.807620281467297e+00 -2.801136351472238e+00 6.48393e-03 4.26622e-08 * 2 -2.340645482093302e+00 -2.339039132902445e+00 1.60635e-03 1.02754e-07 * 3 -2.094582679319640e+00 -2.085671241499749e+00 8.91144e-03 4.21086e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 1.273395828625845e+00 1.242893046777457e+00 3.05028e-02 1.17790e-09 2 2.392004048819202e+00 2.445184310697662e+00 5.31803e-02 1.80024e-09 3 1.351837507524521e-01 1.254571142855339e-01 9.72664e-03 8.40863e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.631674106415201e-01 -5.619449276344951e-01 1.22248e-03 1.03203e-09 2 -1.083338140911052e+00 -1.031900190503610e+00 5.14380e-02 5.43267e-09 3 1.057730146845029e-01 1.052288665294655e-01 5.44148e-04 7.44547e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 9.328964320793217e-01 9.368020092750694e-01 3.90558e-03 5.73345e-08 * 2 1.210987757074162e+00 1.210949112185143e+00 3.86449e-05 6.74088e-10 3 -1.288057625764301e+00 -1.287911293472344e+00 1.46332e-04 5.02475e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.427308270926094e+00 1.434911869747444e+00 7.60360e-03 2.81150e-09 2 -2.137471000693891e+00 -2.123482663297031e+00 1.39883e-02 1.28201e-09 3 2.037809289799957e+00 2.021075452825471e+00 1.67338e-02 2.95726e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -6.495323291769182e-01 -6.262212176346895e-01 2.33111e-02 4.24225e-09 2 2.216064306254999e+00 2.258174303103142e+00 4.21100e-02 1.34048e-09 3 -1.916912287069943e+00 -1.916510072097756e+00 4.02215e-04 1.36875e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.656090084388458e+00 -1.655038757817536e+00 1.05133e-03 5.91539e-08 * 2 6.249357796081564e-01 5.898815243284790e-01 3.50543e-02 3.29686e-08 * 3 -8.870451360323762e-01 -8.868277360200085e-01 2.17400e-04 3.06245e-08 * ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.939561588809475e-01 -7.801428393715651e-01 1.38133e-02 7.34007e-09 2 2.933302374688248e+00 2.931475459245529e+00 1.82692e-03 1.92513e-08 3 -3.465565346163719e-01 -3.605345389467784e-01 1.39780e-02 6.05111e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 8.167920107366644e-01 7.817186299171696e-01 3.50734e-02 8.76127e-09 2 -2.135380639587116e+00 -2.136237813078878e+00 8.57173e-04 1.74987e-09 3 2.772351064533180e+00 2.772015775539864e+00 3.35289e-04 2.15726e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 9.751672713940382e-03 2.410142926854088e-03 7.34153e-03 1.06237e-09 2 1.983018392783129e-01 1.029409100104407e-01 9.53609e-02 3.90734e-09 3 -1.014206302069849e+00 -9.637123958600043e-01 5.04939e-02 4.21340e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 2.055751863682814e+00 2.055381121107215e+00 3.70743e-04 4.04447e-09 2 1.735769535919307e+00 1.723068324096721e+00 1.27012e-02 3.93409e-08 * 3 9.193049170838090e-01 9.067253586782505e-01 1.25796e-02 1.08977e-08 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.047932264951495e+00 -1.050018693116896e+00 2.08643e-03 1.44486e-09 2 8.619781922151875e-01 8.292942841136399e-01 3.26839e-02 2.66146e-09 3 -1.887637789421530e+00 -1.851441976730893e+00 3.61958e-02 4.53989e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.062829038030933e-01 1.413562849656828e-01 3.50734e-02 3.18468e-09 2 -6.838060373574089e-01 -6.829488651195093e-01 8.57172e-04 2.53437e-09 3 -4.524718504385710e-01 -4.521366304111643e-01 3.35220e-04 2.23896e-08 ----------------------------------------------------------------------------------------------------- 24 C 1 2.390117598914465e-01 2.393825037741072e-01 3.70744e-04 3.53331e-09 2 -4.490249717200008e-01 -4.363237556173412e-01 1.27012e-02 2.83983e-09 3 -7.395659011852012e-01 -7.269863414048432e-01 1.25796e-02 6.45890e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -3.621732870899446e-01 -3.657159304559316e-01 3.54264e-03 6.04544e-09 2 -2.032327703168189e+00 -1.997494954757174e+00 3.48327e-02 6.03781e-09 3 -2.053735248706344e+00 -2.051421618381510e+00 2.31363e-03 5.87044e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.180584771152453e+00 -1.164831198627350e+00 1.57536e-02 1.33569e-09 2 1.607492561328841e-01 1.738161511267098e-01 1.30669e-02 2.43747e-09 3 2.810144499186685e+00 2.809285118929415e+00 8.59380e-04 7.26140e-09 ----------------------------------------------------------------------------------------------------- 27 C 1 1.416697985602919e+00 1.379006010197275e+00 3.76920e-02 4.83620e-10 2 2.999962266893776e+00 2.962858633876594e+00 3.71036e-02 5.46140e-10 3 -1.631825442935594e+00 -1.600094227435726e+00 3.17312e-02 4.53408e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.124184999592409e+00 2.100260647024808e+00 2.39244e-02 2.80944e-09 2 -2.157685231054035e+00 -2.046120144507323e+00 1.11565e-01 2.75751e-10 3 -1.032169040730408e+00 -1.030779081638361e+00 1.38996e-03 2.65881e-08 * ----------------------------------------------------------------------------------------------------- 29 C 1 -5.191815607993003e-01 -5.286132178211389e-01 9.43166e-03 8.86056e-09 2 -2.454535494421369e-01 -2.454218034702439e-01 3.17460e-05 1.98061e-09 3 3.374924126756765e+00 3.362286150248466e+00 1.26380e-02 1.58014e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 1.609524701501714e+00 1.611612481833510e+00 2.08778e-03 1.01842e-09 2 1.973087601787340e-01 2.342493054790855e-01 3.69405e-02 7.18537e-11 3 5.505168615286222e-01 5.503670048592260e-01 1.49857e-04 9.49619e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -7.826318549120512e-01 -7.332033159626462e-01 4.94285e-02 2.28657e-09 2 -1.331582973309219e+00 -1.329550902256327e+00 2.03207e-03 3.49874e-09 3 -1.196723361024941e+00 -1.184672266722042e+00 1.20511e-02 1.64578e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.891275979342591e+00 -2.875142702923465e+00 1.61333e-02 3.67276e-07 * 2 -3.995396167713030e-01 -3.843831590360005e-01 1.51565e-02 1.08703e-09 3 -6.743109357911654e-01 -6.487026546001097e-01 2.56083e-02 3.67159e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.20731e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.20731e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 1.20731e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. 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.