!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_001 Supported species : Co Cr 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.498842694699120e-01 5.498842694342523e-01 3.56597e-11 3.73796e-10 2 -7.771387238258995e-02 -7.771387236665513e-02 1.59348e-11 6.91590e-10 3 -2.881462344992047e-01 -2.881462344967851e-01 2.41962e-12 6.69746e-09 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145096199410325e+00 -1.145096199403264e+00 7.06146e-12 2.76276e-09 * 2 2.180049133585595e-01 2.180049133991024e-01 4.05428e-11 1.82760e-11 3 1.319996782174779e+00 1.319996782145449e+00 2.93299e-11 2.36371e-09 * ----------------------------------------------------------------------------------------------------- 3 Co 1 8.037866152704082e-01 8.037866154180644e-01 1.47656e-10 3.02487e-10 2 1.104292456584540e+00 1.104292456583529e+00 1.01052e-12 9.99305e-11 3 -1.158086283708490e+00 -1.158086283745431e+00 3.69411e-11 3.60832e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.678697631511544e+00 1.678697631495501e+00 1.60432e-11 1.08094e-10 2 4.146879014288380e-01 4.146879014056422e-01 2.31959e-11 1.87926e-10 3 4.865329630036228e-01 4.865329630225276e-01 1.89049e-11 3.29410e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.392277771646118e-01 -1.392277771650628e-01 4.51000e-13 9.36679e-10 2 4.215506137152624e-01 4.215506137163910e-01 1.12860e-12 2.27690e-09 * 3 9.250642246111745e-01 9.250642246277003e-01 1.65258e-11 4.53601e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903342352186457e-01 -5.903342351595402e-01 5.91055e-11 4.80323e-10 2 3.764871583344985e-01 3.764871583514541e-01 1.69556e-11 4.98529e-11 3 5.202920584680661e-01 5.202920584090159e-01 5.90502e-11 4.19458e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748629453775214e+00 1.748629453767497e+00 7.71672e-12 1.39035e-10 2 -2.165000520051664e+00 -2.165000520055605e+00 3.94085e-12 1.58249e-10 3 -2.594644824698596e+00 -2.594644824674858e+00 2.37379e-11 2.26925e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.055707992568802e+00 -2.055707992730130e+00 1.61328e-10 1.18503e-10 2 -1.254741098216080e+00 -1.254741098220269e+00 4.18865e-12 1.69232e-10 3 -1.004424520827530e+00 -1.004424520794913e+00 3.26172e-11 8.80111e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.330191641988503e-01 1.330191642123460e-01 1.34957e-11 2.04070e-10 2 -6.694962199645688e-01 -6.694962199895380e-01 2.49692e-11 5.76778e-11 3 3.384448451116930e-01 3.384448450851581e-01 2.65349e-11 1.61375e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475723917441e+00 -1.678475723930675e+00 1.32345e-11 5.59140e-10 2 1.042565009777768e+00 1.042565009755455e+00 2.23130e-11 2.27423e-10 3 -2.759810146310488e+00 -2.759810146308203e+00 2.28528e-12 6.27547e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393937088668139e+00 -1.393937088627483e+00 4.06559e-11 5.92169e-10 2 -1.640413045660531e+00 -1.640413045596566e+00 6.39651e-11 2.80217e-10 3 1.876020026158001e+00 1.876020026072933e+00 8.50677e-11 4.62638e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.567015317874381e-01 4.567015318547956e-01 6.73576e-11 9.65579e-10 2 1.436194848261396e-02 1.436194850846173e-02 2.58478e-11 1.12313e-10 3 4.652418697970267e-01 4.652418698040651e-01 7.03837e-12 8.29042e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469134208912298e+00 -1.469134208991857e+00 7.95588e-11 3.05278e-10 2 -1.808835687244173e+00 -1.808835687170533e+00 7.36402e-11 5.81149e-10 3 -2.736186242703600e+00 -2.736186242720268e+00 1.66676e-11 6.11653e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263721682236e-01 5.997263721606267e-01 7.59681e-12 3.79361e-10 2 1.076225806409696e+00 1.076225806471960e+00 6.22635e-11 2.09225e-10 3 -8.976086248455749e-02 -8.976086251071441e-02 2.61569e-11 1.33823e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676855007755e+00 2.450676854997504e+00 1.02514e-11 1.78824e-10 2 -4.113174041322833e-01 -4.113174041645882e-01 3.23048e-11 5.58455e-10 3 1.389135455163613e+00 1.389135455156117e+00 7.49578e-12 2.00120e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949770877159e+00 2.193949770944674e+00 6.75149e-11 1.67816e-10 2 1.948745055992963e+00 1.948745055995391e+00 2.42872e-12 7.57188e-11 3 1.948299795859174e+00 1.948299795805194e+00 5.39797e-11 5.51704e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.358050946720516e-01 6.358050946940209e-01 2.19693e-11 1.93538e-10 2 4.079491744374496e-02 4.079491740363958e-02 4.01054e-11 1.43674e-10 3 3.055020668844309e-01 3.055020667366771e-01 1.47754e-10 2.87609e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.112915067236559e-01 -3.112915067239313e-01 2.75446e-13 1.44557e-10 2 4.470608763043463e-01 4.470608762172381e-01 8.71082e-11 2.05532e-09 * 3 3.032132159904753e-01 3.032132159953918e-01 4.91646e-12 5.63075e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.427891676047378e-01 -3.427891676564419e-01 5.17041e-11 4.03825e-10 2 7.015604320461406e-01 7.015604320874445e-01 4.13038e-11 7.53152e-10 3 -5.678761500618305e-01 -5.678761500624167e-01 5.86198e-13 2.50232e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.734418475989345e-01 7.734418475365724e-01 6.23621e-11 1.23086e-10 2 3.330818594520956e-01 3.330818594824892e-01 3.03936e-11 1.17817e-10 3 -4.379946733931128e-01 -4.379946733916213e-01 1.49142e-12 2.48700e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.638847603781762e+00 -1.638847603773632e+00 8.12994e-12 4.68076e-10 2 7.784065963016282e-01 7.784065962872500e-01 1.43783e-11 2.99913e-11 3 1.564031208560630e+00 1.564031208531946e+00 2.86839e-11 1.80378e-08 * ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.520286795669784e-01 -6.520286795750119e-01 8.03346e-12 2.47062e-09 * 2 1.715478785837590e+00 1.715478785830037e+00 7.55263e-12 2.01888e-10 3 2.019286005869152e+00 2.019286005863640e+00 5.51159e-12 8.07381e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183118477695047e-01 -6.183118477331401e-01 3.63646e-11 3.27667e-10 2 4.288093590089719e-01 4.288093589656300e-01 4.33419e-11 6.63624e-10 3 -4.123193756322366e-01 -4.123193756069771e-01 2.52595e-11 2.37427e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.919205333381978e-01 6.919205332966428e-01 4.15550e-11 6.79614e-10 2 -1.067984559517291e-01 -1.067984560199397e-01 6.82106e-11 5.02869e-10 3 -1.448601938374265e+00 -1.448601938391894e+00 1.76292e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -4.955434207401192e-02 -4.955434202261375e-02 5.13982e-11 5.47457e-10 2 -6.619027060782282e-01 -6.619027060373961e-01 4.08321e-11 3.35457e-09 * 3 4.741736275620530e-02 4.741736277378256e-02 1.75773e-11 4.48751e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.453510909994859e-01 -8.453510909464681e-01 5.30178e-11 5.10266e-10 2 5.998801190286368e-01 5.998801190558912e-01 2.72544e-11 3.56632e-10 3 -4.130344902776138e-01 -4.130344903870876e-01 1.09474e-10 3.98752e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636505513537958e+00 1.636505513493986e+00 4.39724e-11 5.90197e-10 2 -2.156940732170342e+00 -2.156940732250633e+00 8.02904e-11 2.74364e-10 3 -6.167234051856000e-01 -6.167234051952425e-01 9.64251e-12 1.75708e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043251181969770e+00 -1.043251181972694e+00 2.92366e-12 3.52511e-11 2 1.324735158081798e+00 1.324735158097944e+00 1.61464e-11 1.97919e-09 * 3 -4.630019608214241e-01 -4.630019608038397e-01 1.75845e-11 2.46680e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.309275912266096e-01 -8.309275912530848e-01 2.64752e-11 2.65764e-10 2 -7.816925984174213e-01 -7.816925984257330e-01 8.31168e-12 6.89716e-10 3 9.245874652432353e-01 9.245874651673796e-01 7.58558e-11 5.07653e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656571244297510e-01 -7.656571243872752e-01 4.24758e-11 1.23869e-09 2 -2.111718548310771e-01 -2.111718549108920e-01 7.98149e-11 2.16617e-10 3 5.051319320878979e-01 5.051319320712138e-01 1.66841e-11 1.70731e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.438268855101310e-01 7.438268855690809e-01 5.89500e-11 2.45120e-10 2 -4.520245617306758e-01 -4.520245617208680e-01 9.80782e-12 4.70572e-10 3 5.637955876751047e-01 5.637955876160646e-01 5.90401e-11 6.18640e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733518232827528e-01 4.733518232526915e-01 3.00613e-11 1.79051e-09 2 -5.886802107583274e-01 -5.886802108663973e-01 1.08070e-10 2.09985e-09 * 3 -5.113817564357334e-01 -5.113817564192189e-01 1.65145e-11 2.51613e-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 discontinuities. Maximum error obtained for particle = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.79974e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.6498308181762695 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.253048786271125e-01 2.253048786331541e-01 6.04156e-12 1.29768e-10 2 3.426582018682017e-01 3.426582018688006e-01 5.98854e-13 2.34678e-11 3 6.068703943729908e-01 6.068703943461253e-01 2.68655e-11 6.79388e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -6.258115374768232e-01 -6.258115374617771e-01 1.50461e-11 9.22854e-11 2 -5.207729685275024e-01 -5.207729684394736e-01 8.80288e-11 1.25629e-10 3 3.844007555683170e-01 3.844007555844227e-01 1.61057e-11 1.04084e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 2.560959456168216e-01 2.560959456061067e-01 1.07149e-11 7.01627e-11 2 1.052883283378251e+00 1.052883283348652e+00 2.95994e-11 2.59923e-11 3 -9.189375675969884e-02 -9.189375674608587e-02 1.36130e-11 6.10365e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 6.799602691496818e-01 6.799602691421348e-01 7.54696e-12 5.23604e-11 2 -1.207349263686440e-01 -1.207349263966189e-01 2.79749e-11 1.37061e-10 3 -6.757789505714049e-02 -6.757789507213925e-02 1.49988e-11 2.41927e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -8.095205842652258e-01 -8.095205842926404e-01 2.74146e-11 5.80728e-10 2 8.310692597578103e-01 8.310692597614897e-01 3.67939e-12 6.33151e-11 3 7.005853287024273e-02 7.005853287052363e-02 2.80900e-13 4.58799e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.507467232563675e-01 -1.507467232497580e-01 6.60946e-12 3.36590e-11 2 -5.704215038956989e-01 -5.704215038853200e-01 1.03789e-11 3.78979e-11 3 5.082510295071314e-01 5.082510295124026e-01 5.27123e-12 5.20896e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.857512988260376e-01 1.857512988292365e-01 3.19886e-12 1.02528e-10 2 4.332532237394795e-01 4.332532237368888e-01 2.59071e-12 2.65543e-10 3 4.813457639072180e-01 4.813457638394964e-01 6.77216e-11 1.89126e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 9.062137581994025e-01 9.062137582627467e-01 6.33442e-11 7.47405e-09 * 2 -1.331245589052218e+00 -1.331245589020815e+00 3.14038e-11 3.29538e-10 3 -1.407526211613929e-01 -1.407526211521984e-01 9.19451e-12 1.88738e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 8.574704800030233e-01 8.574704799998160e-01 3.20732e-12 6.01998e-11 2 -8.664872515537093e-02 -8.664872515275074e-02 2.62020e-12 9.02259e-11 3 6.486470070838085e-01 6.486470071102134e-01 2.64049e-11 8.57335e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 3.841370386077277e-02 3.841370383553251e-02 2.52403e-11 1.98633e-09 * 2 -4.555825552354987e-01 -4.555825552411965e-01 5.69783e-12 1.23165e-10 3 6.142234771152306e-01 6.142234771105372e-01 4.69347e-12 1.13493e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -2.485039555824655e-01 -2.485039555842880e-01 1.82257e-12 1.76656e-10 2 1.290960852554526e+00 1.290960852563294e+00 8.76876e-12 1.59264e-10 3 7.690857313649239e-01 7.690857313606380e-01 4.28590e-12 4.38315e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.930047018142834e-01 4.930047017735243e-01 4.07591e-11 8.79016e-11 2 -3.531328669989897e-01 -3.531328670582071e-01 5.92175e-11 1.12851e-10 3 -5.818962934720742e-01 -5.818962934764402e-01 4.36606e-12 1.48355e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.351257729321832e-01 -1.351257729098201e-01 2.23631e-11 3.47649e-10 2 7.954984494425091e-01 7.954984494506415e-01 8.13238e-12 2.47542e-10 3 6.361648289312354e-02 6.361648285982353e-02 3.33000e-11 1.90162e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -8.740332277496372e-01 -8.740332277419930e-01 7.64422e-12 5.19867e-11 2 -8.374462231090617e-01 -8.374462231295590e-01 2.04973e-11 4.09058e-11 3 7.359541146654761e-01 7.359541146688009e-01 3.32478e-12 2.40074e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -8.823254914474371e-01 -8.823254914589442e-01 1.15071e-11 9.12946e-11 2 8.374656764782240e-01 8.374656764871187e-01 8.89466e-12 4.69135e-09 * 3 -8.891491740281429e-02 -8.891491741926698e-02 1.64527e-11 4.91087e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.319783861240124e+00 1.319783861237666e+00 2.45848e-12 6.40527e-10 2 -3.699648301142239e-01 -3.699648300985151e-01 1.57088e-11 2.87714e-10 3 -1.032328703698597e+00 -1.032328703669031e+00 2.95666e-11 9.16760e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 8.336643796362810e-01 8.336643796262238e-01 1.00573e-11 2.07234e-10 2 7.569769461280026e-01 7.569769461279418e-01 6.08402e-14 1.95930e-11 3 -2.023953918450068e-01 -2.023953918236064e-01 2.14004e-11 1.33792e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.632076904499651e-01 -4.632076904473216e-01 2.64344e-12 7.13774e-09 * 2 -1.227084631586142e-01 -1.227084631658705e-01 7.25631e-12 9.95451e-11 3 7.525170824238612e-01 7.525170823770523e-01 4.68089e-11 5.33669e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -3.420235681818332e-01 -3.420235681823140e-01 4.80838e-13 3.10149e-11 2 6.893719133248515e-01 6.893719132990467e-01 2.58048e-11 8.41762e-11 3 -9.460234384318995e-01 -9.460234384291561e-01 2.74336e-12 3.85366e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.712897408477466e-01 6.712897408590245e-01 1.12779e-11 5.97601e-10 2 -1.020575204116009e-01 -1.020575204176479e-01 6.04704e-12 1.22684e-10 3 -6.623903837006236e-01 -6.623903836927592e-01 7.86449e-12 8.74778e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -7.426107905900191e-02 -7.426107906842397e-02 9.42206e-12 1.47047e-10 2 6.941779032196482e-01 6.941779031960709e-01 2.35774e-11 1.27109e-10 3 3.487978570890658e-02 3.487978573411920e-02 2.52126e-11 2.79147e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.288192029918131e-01 -7.288192030080624e-01 1.62492e-11 5.02303e-10 2 7.703040152228294e-02 7.703040153404969e-02 1.17668e-11 1.72915e-10 3 4.697426950594268e-01 4.697426950426319e-01 1.67948e-11 1.12940e-09 * ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.141467725779417e-01 -4.141467725610607e-01 1.68811e-11 1.01488e-09 * 2 4.921983397678367e-01 4.921983397795842e-01 1.17474e-11 2.43369e-09 * 3 -3.271007782633164e-01 -3.271007782562440e-01 7.07245e-12 2.59103e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.673272527829701e-01 1.673272527535185e-01 2.94517e-11 9.65812e-11 2 -1.387158672570399e+00 -1.387158672502889e+00 6.75093e-11 3.30854e-10 3 7.540108311714395e-01 7.540108311686022e-01 2.83729e-12 2.07022e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 8.820832656377887e-01 8.820832656328330e-01 4.95570e-12 1.79489e-10 2 -3.655902802847733e-01 -3.655902802396501e-01 4.51232e-11 1.74628e-10 3 5.998493999174348e-01 5.998493998790794e-01 3.83554e-11 7.66538e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.296228740649261e+00 -2.296228740667459e+00 1.81979e-11 5.76121e-11 2 3.619014260861628e-02 3.619014262663754e-02 1.80213e-11 2.22777e-10 3 -1.590567678012872e+00 -1.590567677982635e+00 3.02369e-11 2.49113e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -3.159099830776961e+00 -3.159099830762786e+00 1.41758e-11 3.17019e-10 2 -3.378757835655007e+00 -3.378757835610378e+00 4.46287e-11 3.49789e-10 3 9.327455147988151e-01 9.327455147584868e-01 4.03283e-11 5.83149e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 6.912487645321956e-01 6.912487645205493e-01 1.16464e-11 1.17351e-10 2 -8.017223828076236e-01 -8.017223828100907e-01 2.46703e-12 3.43466e-11 3 -8.114743891448907e-01 -8.114743891447026e-01 1.88072e-13 1.15644e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -6.582638958534703e-01 -6.582638958688103e-01 1.53400e-11 2.06798e-10 2 -6.568422670279589e-01 -6.568422669558696e-01 7.20893e-11 1.27636e-10 3 -2.824484137241689e+00 -2.824484137294998e+00 5.33094e-11 3.08643e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.345489459770250e+00 2.345489459780704e+00 1.04543e-11 2.39390e-10 2 1.989346295384857e-01 1.989346295055642e-01 3.29215e-11 6.51861e-10 3 -2.773192923850302e+00 -2.773192923873852e+00 2.35501e-11 8.43978e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.998008093758823e-01 2.998008094308978e-01 5.50155e-11 1.38424e-10 2 -9.893812923661877e-01 -9.893812923691705e-01 2.98284e-12 5.61526e-11 3 -6.864013660340404e-02 -6.864013664094915e-02 3.75451e-11 2.00062e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.009215503330014e+00 1.009215503306568e+00 2.34455e-11 1.13352e-09 * 2 3.921499679410647e+00 3.921499679392838e+00 1.78089e-11 3.58279e-10 3 3.783434846217376e+00 3.783434846272572e+00 5.51958e-11 2.34770e-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 discontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 7.22843e-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 = Co Cr | a0 = 3.5716399868571895 | (Configuration in file "config-CoCr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 1.357064334521532e+00 1.357064334546294e+00 2.47626e-11 1.20981e-10 2 7.960066865247521e-01 7.960066864920695e-01 3.26826e-11 1.84925e-10 3 -9.174373313319771e-01 -9.174373313451132e-01 1.31360e-11 4.57980e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -8.597787108666166e-01 -8.597787108665708e-01 4.58522e-14 4.06761e-10 2 -2.233947769720124e+00 -2.233947769727204e+00 7.07967e-12 6.19517e-09 * 3 -6.595275199679298e-01 -6.595275199662459e-01 1.68388e-12 1.98186e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.784609912912096e+00 -1.784609912945801e+00 3.37048e-11 6.85634e-10 2 1.457577889042738e-01 1.457577888603353e-01 4.39384e-11 7.86763e-10 3 -5.996151153986259e+00 -5.996151154053037e+00 6.67786e-11 1.90171e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.149938282721255e+00 -1.149938282645433e+00 7.58213e-11 1.21568e-09 2 3.008011645213116e+00 3.008011645156015e+00 5.71010e-11 1.14255e-08 * 3 2.228297226480167e+00 2.228297226479994e+00 1.72307e-13 5.84097e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 5.759973823837619e-01 5.759973823777523e-01 6.00953e-12 2.13913e-10 2 8.816299736759129e-01 8.816299736709032e-01 5.00966e-12 1.74741e-09 3 1.104901851020685e+00 1.104901850999410e+00 2.12754e-11 9.21510e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.401054924879819e-01 -1.401054924875556e-01 4.26298e-13 1.81222e-11 2 -8.847367041916536e-02 -8.847367041388518e-02 5.28018e-12 2.24001e-10 3 3.998161479247283e-01 3.998161479282971e-01 3.56881e-12 1.59812e-09 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.323194016184834e+00 -1.323194016200159e+00 1.53257e-11 4.39631e-11 2 1.767276079435128e+00 1.767276079429732e+00 5.39568e-12 2.35761e-10 3 -7.225470691574998e-01 -7.225470691636355e-01 6.13576e-12 1.00710e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 3.139134417041014e+00 3.139134417053406e+00 1.23923e-11 9.62662e-09 * 2 -2.721925154242325e+00 -2.721925154248634e+00 6.30829e-12 3.76001e-10 3 -9.484998661492342e-01 -9.484998661702285e-01 2.09943e-11 1.19794e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.236919376945356e+00 1.236919376944290e+00 1.06559e-12 4.38234e-11 2 -4.361997244254955e+00 -4.361997244250514e+00 4.44178e-12 2.11575e-10 3 -3.592449470851435e+00 -3.592449470926641e+00 7.52061e-11 5.35243e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.959141212939716e-01 -5.959141213013646e-01 7.39298e-12 4.41595e-11 2 -6.022323687696454e-02 -6.022323688746057e-02 1.04960e-11 4.26537e-11 3 6.889743043214873e-01 6.889743042871884e-01 3.42989e-11 1.00189e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.563990598524005e-01 1.563990598295210e-01 2.28796e-11 7.50266e-10 2 -4.103300323681060e+00 -4.103300323703159e+00 2.20997e-11 4.76562e-10 3 -2.109906513513533e+00 -2.109906513654038e+00 1.40506e-10 3.63615e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -9.861515290818369e-01 -9.861515290506117e-01 3.12252e-11 1.41836e-09 2 4.733692772800738e+00 4.733692772807149e+00 6.41176e-12 3.39053e-10 3 4.210424759567695e+00 4.210424759582880e+00 1.51852e-11 2.73700e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 4.768409636648199e-01 4.768409636545621e-01 1.02578e-11 6.01079e-11 2 -4.662100910243739e-01 -4.662100910301104e-01 5.73652e-12 1.51792e-10 3 -2.495222225920854e+00 -2.495222225931133e+00 1.02784e-11 3.65148e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.308428983981707e+00 -1.308428983981241e+00 4.66738e-13 1.07963e-09 2 -5.068068934022610e-01 -5.068068933884847e-01 1.37763e-11 5.78894e-09 * 3 5.922889569850561e-02 5.922889569058273e-02 7.92288e-12 1.25166e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.128438650971348e-01 5.128438649883025e-01 1.08832e-10 2.15615e-10 2 -6.562798919665352e-01 -6.562798919515624e-01 1.49728e-11 3.27042e-10 3 1.706547088197977e+00 1.706547088339089e+00 1.41112e-10 1.28935e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.175593524522841e+00 1.175593524545036e+00 2.21947e-11 2.38821e-10 2 1.959216398867415e+00 1.959216398841748e+00 2.56670e-11 4.49092e-11 3 9.834035650424460e-01 9.834035650431547e-01 7.08766e-13 1.93926e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.028900807375971e-01 -1.028900807332640e-01 4.33317e-12 1.16992e-10 2 -2.274024060150334e+00 -2.274024060149741e+00 5.93303e-13 4.36584e-09 * 3 1.438200729104930e-01 1.438200729235105e-01 1.30174e-11 1.71631e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.417348552415344e+00 -2.417348552411644e+00 3.69926e-12 9.26197e-11 2 2.173051760356658e+00 2.173051760349109e+00 7.54907e-12 6.28062e-11 3 -3.881067009165771e-01 -3.881067008630745e-01 5.35025e-11 7.07910e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.589904035657876e+00 -1.589904035665737e+00 7.86082e-12 1.71336e-10 2 1.786782218319897e+00 1.786782218301982e+00 1.79150e-11 1.68005e-09 3 2.940634923808228e+00 2.940634923900390e+00 9.21618e-11 6.28473e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.753405774859473e-01 7.753405774576052e-01 2.83421e-11 1.96456e-10 2 1.335892172730631e+00 1.335892172726473e+00 4.15845e-12 7.00419e-09 * 3 7.938349607699345e-01 7.938349608149258e-01 4.49912e-11 5.64565e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 4.885627888400775e+00 4.885627888511171e+00 1.10396e-10 9.96796e-10 2 -6.852088649432477e-01 -6.852088649350346e-01 8.21310e-12 1.55895e-10 3 1.739624129834768e+00 1.739624129830784e+00 3.98415e-12 3.35060e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.374741594773282e-02 -1.374741594059749e-02 7.13533e-12 9.17636e-11 2 4.534067480710817e-01 4.534067481769808e-01 1.05899e-10 1.51239e-10 3 5.828277453980198e-01 5.828277453940586e-01 3.96128e-12 4.20785e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.623459167550714e-01 -1.623459167613643e-01 6.29291e-12 6.67951e-10 2 3.554365309782737e-01 3.554365309838479e-01 5.57421e-12 1.07650e-10 3 -7.571370379040987e-01 -7.571370379304533e-01 2.63546e-11 2.62124e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 3.266837225301617e+00 3.266837225309829e+00 8.21254e-12 2.71554e-09 2 -3.594911476490087e+00 -3.594911476452938e+00 3.71494e-11 1.75938e-09 3 8.508182124967634e-01 8.508182124897919e-01 6.97142e-12 5.64736e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 8.116094917311901e-01 8.116094917631548e-01 3.19647e-11 2.19652e-09 2 2.628416720634580e+00 2.628416720651261e+00 1.66804e-11 6.53144e-11 3 2.675716946305033e+00 2.675716946251556e+00 5.34772e-11 3.27918e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.672991416220338e+00 -1.672991416238204e+00 1.78664e-11 3.71595e-10 2 -1.090698285478194e-01 -1.090698285447396e-01 3.07986e-12 6.65824e-09 * 3 1.837639297360508e+00 1.837639297272092e+00 8.84153e-11 5.37847e-09 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 -4.864314705678386e+00 -4.864314705706909e+00 2.85230e-11 1.93143e-11 2 4.603245933475673e+00 4.603245933471298e+00 4.37517e-12 6.11635e-11 3 -1.383679920617900e+00 -1.383679920665126e+00 4.72267e-11 9.93843e-11 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.875265592441525e+00 1.875265592432636e+00 8.88867e-12 1.07193e-10 2 -1.506740329540592e+00 -1.506740329525717e+00 1.48745e-11 5.10331e-10 3 -1.085545293063886e+00 -1.085545293054120e+00 9.76574e-12 5.15092e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.408381262431845e+00 1.408381262353300e+00 7.85447e-11 2.10539e-10 2 -8.218373304767297e-01 -8.218373305307093e-01 5.39796e-11 2.22487e-10 3 -1.273703129759143e+00 -1.273703129697436e+00 6.17075e-11 2.92237e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.207857350758275e+00 -1.207857350741052e+00 1.72227e-11 1.43009e-09 2 -7.477893271405708e-01 -7.477893271346787e-01 5.89206e-12 5.70413e-11 3 4.280299749075033e-02 4.280299750918568e-02 1.84354e-11 3.38251e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -5.528720049802626e-01 -5.528720049418793e-01 3.83833e-11 1.24676e-10 2 -3.010077479667018e-01 -3.010077479845693e-01 1.78674e-11 8.46992e-11 3 -3.361904962955043e-01 -3.361904962656261e-01 2.98782e-11 9.61598e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -9.214624331405776e-01 -9.214624331370155e-01 3.56215e-12 1.79252e-10 2 -1.388070189144280e+00 -1.388070189149242e+00 4.96203e-12 1.37585e-10 3 -3.232093951923630e-01 -3.232093952003438e-01 7.98078e-12 2.31564e-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 discontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 5.19031e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.79974e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.79974e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.