!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 5.498842694342521e-01 3.56599e-11 3.73796e-10 2 -7.771387238258995e-02 -7.771387236665508e-02 1.59349e-11 6.91590e-10 3 -2.881462344992047e-01 -2.881462344967852e-01 2.41951e-12 6.69746e-09 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145096199410325e+00 -1.145096199403264e+00 7.06102e-12 2.76276e-09 * 2 2.180049133585595e-01 2.180049133991023e-01 4.05428e-11 1.82759e-11 3 1.319996782174779e+00 1.319996782145449e+00 2.93294e-11 2.36371e-09 * ----------------------------------------------------------------------------------------------------- 3 Co 1 8.037866152704082e-01 8.037866154180638e-01 1.47656e-10 3.02487e-10 2 1.104292456584540e+00 1.104292456583529e+00 1.01119e-12 9.99305e-11 3 -1.158086283708490e+00 -1.158086283745430e+00 3.69398e-11 3.60832e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.678697631511544e+00 1.678697631495500e+00 1.60441e-11 1.08094e-10 2 4.146879014288380e-01 4.146879014056419e-01 2.31962e-11 1.87926e-10 3 4.865329630036228e-01 4.865329630225270e-01 1.89043e-11 3.29407e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.392277771646118e-01 -1.392277771650627e-01 4.50889e-13 9.36679e-10 2 4.215506137152624e-01 4.215506137163912e-01 1.12882e-12 2.27690e-09 * 3 9.250642246111745e-01 9.250642246276997e-01 1.65251e-11 4.53601e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903342352186457e-01 -5.903342351595396e-01 5.91061e-11 4.80324e-10 2 3.764871583344985e-01 3.764871583514538e-01 1.69553e-11 4.98532e-11 3 5.202920584680661e-01 5.202920584090155e-01 5.90507e-11 4.19459e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748629453775214e+00 1.748629453767496e+00 7.71760e-12 1.39035e-10 2 -2.165000520051664e+00 -2.165000520055603e+00 3.93907e-12 1.58251e-10 3 -2.594644824698596e+00 -2.594644824674857e+00 2.37392e-11 2.26926e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.055707992568802e+00 -2.055707992730129e+00 1.61327e-10 1.18503e-10 2 -1.254741098216080e+00 -1.254741098220268e+00 4.18821e-12 1.69232e-10 3 -1.004424520827530e+00 -1.004424520794912e+00 3.26179e-11 8.80112e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.330191641988503e-01 1.330191642123459e-01 1.34956e-11 2.04070e-10 2 -6.694962199645688e-01 -6.694962200051319e-01 4.05631e-11 2.21001e-10 3 3.384448451116930e-01 3.384448450851586e-01 2.65344e-11 1.61374e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475723917441e+00 -1.678475723930674e+00 1.32334e-11 5.59140e-10 2 1.042565009777768e+00 1.042565009755454e+00 2.23139e-11 2.27423e-10 3 -2.759810146310488e+00 -2.759810146308201e+00 2.28706e-12 6.27582e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393937088668139e+00 -1.393937088627482e+00 4.06570e-11 5.92169e-10 2 -1.640413045660531e+00 -1.640413045596565e+00 6.39659e-11 2.80218e-10 3 1.876020026158001e+00 1.876020026072932e+00 8.50688e-11 4.62638e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.567015317874381e-01 4.567015318547953e-01 6.73572e-11 9.65579e-10 2 1.436194848261396e-02 1.436194850846173e-02 2.58478e-11 1.12313e-10 3 4.652418697970267e-01 4.652418698040648e-01 7.03809e-12 8.29042e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469134208912298e+00 -1.469134208991856e+00 7.95572e-11 3.05278e-10 2 -1.808835687244173e+00 -1.808835687170531e+00 7.36415e-11 5.81149e-10 3 -2.736186242703600e+00 -2.736186242720267e+00 1.66662e-11 6.11655e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263721682236e-01 5.997263721606262e-01 7.59737e-12 3.79361e-10 2 1.076225806409696e+00 1.076225806471959e+00 6.22629e-11 2.09226e-10 3 -8.976086248455749e-02 -8.976086251071434e-02 2.61569e-11 1.33823e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676855007755e+00 2.450676854997502e+00 1.02531e-11 1.78824e-10 2 -4.113174041322833e-01 -4.113174041645879e-01 3.23045e-11 5.58455e-10 3 1.389135455163613e+00 1.389135455156117e+00 7.49667e-12 2.00120e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949770877159e+00 2.193949770944672e+00 6.75122e-11 1.67814e-10 2 1.948745055992963e+00 1.948745055995394e+00 2.43139e-12 7.57148e-11 3 1.948299795859174e+00 1.948299795805193e+00 5.39810e-11 5.51704e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.358050946720516e-01 6.358050946940207e-01 2.19691e-11 1.93538e-10 2 4.079491744374496e-02 4.079491740363955e-02 4.01054e-11 1.43674e-10 3 3.055020668844309e-01 3.055020667366768e-01 1.47754e-10 2.87610e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.112915067236559e-01 -3.112915067239311e-01 2.75224e-13 1.44556e-10 2 4.470608763043463e-01 4.470608762172383e-01 8.71080e-11 2.05532e-09 * 3 3.032132159904753e-01 3.032132159953917e-01 4.91635e-12 5.63075e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.427891676047378e-01 -3.427891676564416e-01 5.17039e-11 4.03825e-10 2 7.015604320461406e-01 7.015604320874440e-01 4.13034e-11 7.53152e-10 3 -5.678761500618305e-01 -5.678761500624163e-01 5.85865e-13 2.50232e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.734418475989345e-01 7.734418475365717e-01 6.23628e-11 1.23086e-10 2 3.330818594520956e-01 3.330818594824890e-01 3.03934e-11 1.17817e-10 3 -4.379946733931128e-01 -4.379946733916211e-01 1.49170e-12 2.48700e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.638847603781762e+00 -1.638847603773631e+00 8.13105e-12 4.68076e-10 2 7.784065963016282e-01 7.784065962872495e-01 1.43787e-11 2.99913e-11 3 1.564031208560630e+00 1.564031208531947e+00 2.86831e-11 1.80378e-08 * ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.520286795669784e-01 -6.520286795750121e-01 8.03368e-12 2.47062e-09 * 2 1.715478785837590e+00 1.715478785830036e+00 7.55374e-12 2.01888e-10 3 2.019286005869152e+00 2.019286005863639e+00 5.51292e-12 8.07381e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183118477695047e-01 -6.183118477331394e-01 3.63652e-11 3.27667e-10 2 4.288093590089719e-01 4.288093589656297e-01 4.33422e-11 6.63623e-10 3 -4.123193756322366e-01 -4.123193756069768e-01 2.52597e-11 2.37427e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.919205333381978e-01 6.919205332966430e-01 4.15548e-11 6.79613e-10 2 -1.067984559517291e-01 -1.067984560199396e-01 6.82105e-11 5.02869e-10 3 -1.448601938374265e+00 -1.448601938391893e+00 1.76286e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -4.955434207401192e-02 -4.955434202261369e-02 5.13982e-11 5.47457e-10 2 -6.619027060782282e-01 -6.619027060373964e-01 4.08318e-11 3.35457e-09 * 3 4.741736275620530e-02 4.741736277378252e-02 1.75772e-11 4.48751e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.453510909994859e-01 -8.453510909464677e-01 5.30183e-11 5.10266e-10 2 5.998801190286368e-01 5.998801190558909e-01 2.72541e-11 3.56632e-10 3 -4.130344902776138e-01 -4.130344903870873e-01 1.09474e-10 3.98752e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636505513537958e+00 1.636505513493985e+00 4.39733e-11 5.90196e-10 2 -2.156940732170342e+00 -2.156940732250628e+00 8.02856e-11 2.74368e-10 3 -6.167234051856000e-01 -6.167234051952422e-01 9.64218e-12 1.75707e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043251181969770e+00 -1.043251181972693e+00 2.92300e-12 3.52502e-11 2 1.324735158081798e+00 1.324735158097945e+00 1.61471e-11 1.97919e-09 * 3 -4.630019608214241e-01 -4.630019608038394e-01 1.75848e-11 2.46680e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.309275912266096e-01 -8.309275912530842e-01 2.64746e-11 2.65764e-10 2 -7.816925984174213e-01 -7.816925984257326e-01 8.31124e-12 6.89717e-10 3 9.245874652432353e-01 9.245874651673789e-01 7.58564e-11 5.07654e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656571244297510e-01 -7.656571243872747e-01 4.24762e-11 1.23869e-09 2 -2.111718548310771e-01 -2.111718549108918e-01 7.98147e-11 2.16617e-10 3 5.051319320878979e-01 5.051319320712135e-01 1.66843e-11 1.70731e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.438268855101310e-01 7.438268855690805e-01 5.89495e-11 2.45120e-10 2 -4.520245617306758e-01 -4.520245617208677e-01 9.80810e-12 4.70572e-10 3 5.637955876751047e-01 5.637955876160644e-01 5.90403e-11 6.18641e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733518232827528e-01 4.733518232526912e-01 3.00617e-11 1.79051e-09 2 -5.886802107583274e-01 -5.886802108663970e-01 1.08070e-10 2.09985e-09 * 3 -5.113817564357334e-01 -5.113817564192186e-01 1.65148e-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 2.253048786331539e-01 6.04142e-12 1.29768e-10 2 3.426582018682017e-01 3.426582018688004e-01 5.98632e-13 2.34677e-11 3 6.068703943729908e-01 6.068703943461247e-01 2.68662e-11 6.79385e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -6.258115374768232e-01 -6.258115374617766e-01 1.50465e-11 9.22854e-11 2 -5.207729685275024e-01 -5.207729684394732e-01 8.80293e-11 1.25629e-10 3 3.844007555683170e-01 3.844007555844225e-01 1.61055e-11 1.04084e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 2.560959456168216e-01 2.560959456061065e-01 1.07150e-11 7.01624e-11 2 1.052883283378251e+00 1.052883283348651e+00 2.96001e-11 2.59914e-11 3 -9.189375675969884e-02 -9.189375674608583e-02 1.36130e-11 6.10366e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 6.799602691496818e-01 6.799602691421344e-01 7.54741e-12 5.23604e-11 2 -1.207349263686440e-01 -1.207349263966189e-01 2.79749e-11 1.37061e-10 3 -6.757789505714049e-02 -6.757789507213922e-02 1.49987e-11 2.41927e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -8.095205842652258e-01 -8.095205842926400e-01 2.74142e-11 5.80729e-10 2 8.310692597578103e-01 8.310692597614892e-01 3.67884e-12 6.33151e-11 3 7.005853287024273e-02 7.005853287052359e-02 2.80859e-13 4.58799e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.507467232563675e-01 -1.507467232497579e-01 6.60957e-12 3.36592e-11 2 -5.704215038956989e-01 -5.704215038853196e-01 1.03793e-11 3.78979e-11 3 5.082510295071314e-01 5.082510295124023e-01 5.27089e-12 5.20898e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.857512988260376e-01 1.857512988292365e-01 3.19883e-12 1.02528e-10 2 4.332532237394795e-01 4.332532237368885e-01 2.59098e-12 2.65543e-10 3 4.813457639072180e-01 4.813457638394961e-01 6.77219e-11 1.89126e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 9.062137581994025e-01 9.062137582627472e-01 6.33447e-11 7.47405e-09 * 2 -1.331245589052218e+00 -1.331245589020814e+00 3.14047e-11 3.29538e-10 3 -1.407526211613929e-01 -1.407526211521983e-01 9.19456e-12 1.88738e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 8.574704800030233e-01 8.574704799998154e-01 3.20788e-12 6.01998e-11 2 -8.664872515537093e-02 -8.664872515275071e-02 2.62022e-12 9.02259e-11 3 6.486470070838085e-01 6.486470071102129e-01 2.64044e-11 8.57338e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 3.841370386077277e-02 3.841370383553254e-02 2.52402e-11 1.98633e-09 * 2 -4.555825552354987e-01 -4.555825552411962e-01 5.69750e-12 1.23165e-10 3 6.142234771152306e-01 6.142234771105363e-01 4.69436e-12 1.13493e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -2.485039555824655e-01 -2.485039555842879e-01 1.82240e-12 1.76656e-10 2 1.290960852554526e+00 1.290960852563294e+00 8.76810e-12 1.59265e-10 3 7.690857313649239e-01 7.690857313606375e-01 4.28635e-12 4.38312e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.930047018142834e-01 4.930047017735240e-01 4.07594e-11 8.79016e-11 2 -3.531328669989897e-01 -3.531328670582069e-01 5.92172e-11 1.12852e-10 3 -5.818962934720742e-01 -5.818962934764398e-01 4.36562e-12 1.48356e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.351257729321832e-01 -1.351257729098199e-01 2.23632e-11 3.47649e-10 2 7.954984494425091e-01 7.954984494506410e-01 8.13183e-12 2.47542e-10 3 6.361648289312354e-02 6.361648285982349e-02 3.33000e-11 1.90162e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -8.740332277496372e-01 -8.740332277419924e-01 7.64477e-12 5.19866e-11 2 -8.374462231090617e-01 -8.374462231295584e-01 2.04967e-11 4.09061e-11 3 7.359541146654761e-01 7.359541146688012e-01 3.32512e-12 2.40074e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -8.823254914474371e-01 -8.823254914589437e-01 1.15066e-11 9.12944e-11 2 8.374656764782240e-01 8.374656764871190e-01 8.89500e-12 4.69135e-09 * 3 -8.891491740281429e-02 -8.891491741926694e-02 1.64526e-11 4.91087e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.319783861240124e+00 1.319783861237665e+00 2.45937e-12 6.40527e-10 2 -3.699648301142239e-01 -3.699648300985149e-01 1.57090e-11 2.87714e-10 3 -1.032328703698597e+00 -1.032328703669030e+00 2.95672e-11 9.16764e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 8.336643796362810e-01 8.336643796262232e-01 1.00578e-11 2.07234e-10 2 7.569769461280026e-01 7.569769461279410e-01 6.16174e-14 1.95935e-11 3 -2.023953918450068e-01 -2.023953918236063e-01 2.14005e-11 1.33792e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.632076904499651e-01 -4.632076904473219e-01 2.64322e-12 7.13774e-09 * 2 -1.227084631586142e-01 -1.227084631658704e-01 7.25622e-12 9.95451e-11 3 7.525170824238612e-01 7.525170823770517e-01 4.68094e-11 5.33670e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -3.420235681818332e-01 -3.420235681823137e-01 4.80560e-13 3.10149e-11 2 6.893719133248515e-01 6.893719132990460e-01 2.58055e-11 8.41762e-11 3 -9.460234384318995e-01 -9.460234384291556e-01 2.74392e-12 3.85365e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.712897408477466e-01 6.712897408590248e-01 1.12782e-11 5.97601e-10 2 -1.020575204116009e-01 -1.020575204176479e-01 6.04698e-12 1.22684e-10 3 -6.623903837006236e-01 -6.623903836927587e-01 7.86493e-12 8.74778e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -7.426107905900191e-02 -7.426107906842391e-02 9.42200e-12 1.47047e-10 2 6.941779032196482e-01 6.941779031960706e-01 2.35776e-11 1.27108e-10 3 3.487978570890658e-02 3.487978573411919e-02 2.52126e-11 2.79147e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.288192029918131e-01 -7.288192030080618e-01 1.62487e-11 5.02303e-10 2 7.703040152228294e-02 7.703040153404964e-02 1.17667e-11 1.72915e-10 3 4.697426950594268e-01 4.697426950426322e-01 1.67946e-11 1.12940e-09 * ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.141467725779417e-01 -4.141467725610604e-01 1.68813e-11 1.01488e-09 * 2 4.921983397678367e-01 4.921983397795838e-01 1.17471e-11 2.43369e-09 * 3 -3.271007782633164e-01 -3.271007782562438e-01 7.07256e-12 2.59103e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.673272527829701e-01 1.673272527535183e-01 2.94518e-11 9.65811e-11 2 -1.387158672570399e+00 -1.387158672502889e+00 6.75100e-11 3.30855e-10 3 7.540108311714395e-01 7.540108311686018e-01 2.83773e-12 2.07022e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 8.820832656377887e-01 8.820832656328325e-01 4.95626e-12 1.79489e-10 2 -3.655902802847733e-01 -3.655902802396498e-01 4.51235e-11 1.74628e-10 3 5.998493999174348e-01 5.998493998790791e-01 3.83557e-11 7.66542e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.296228740649261e+00 -2.296228740667457e+00 1.81966e-11 5.76117e-11 2 3.619014260861628e-02 3.619014262663752e-02 1.80212e-11 2.22777e-10 3 -1.590567678012872e+00 -1.590567677982634e+00 3.02380e-11 2.49113e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -3.159099830776961e+00 -3.159099830762783e+00 1.41780e-11 3.17018e-10 2 -3.378757835655007e+00 -3.378757835610376e+00 4.46310e-11 3.49787e-10 3 9.327455147988151e-01 9.327455147584863e-01 4.03287e-11 5.83148e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 6.912487645321956e-01 6.912487645205488e-01 1.16468e-11 1.17351e-10 2 -8.017223828076236e-01 -8.017223828100901e-01 2.46647e-12 3.43466e-11 3 -8.114743891448907e-01 -8.114743891447020e-01 1.88627e-13 1.15644e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -6.582638958534703e-01 -6.582638958688103e-01 1.53400e-11 2.06799e-10 2 -6.568422670279589e-01 -6.568422669558691e-01 7.20898e-11 1.27636e-10 3 -2.824484137241689e+00 -2.824484137294998e+00 5.33085e-11 3.08645e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.345489459770250e+00 2.345489459780703e+00 1.04530e-11 2.39387e-10 2 1.989346295384857e-01 1.989346295055641e-01 3.29216e-11 6.51861e-10 3 -2.773192923850302e+00 -2.773192923873850e+00 2.35483e-11 8.43978e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.998008093758823e-01 2.998008094308977e-01 5.50154e-11 1.38424e-10 2 -9.893812923661877e-01 -9.893812923691698e-01 2.98217e-12 5.61526e-11 3 -6.864013660340404e-02 -6.864013664094910e-02 3.75451e-11 2.00062e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.009215503330014e+00 1.009215503306568e+00 2.34461e-11 1.13352e-09 * 2 3.921499679410647e+00 3.921499679392836e+00 1.78115e-11 3.58279e-10 3 3.783434846217376e+00 3.783434846272569e+00 5.51932e-11 2.34766e-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 2.47620e-11 1.20980e-10 2 7.960066865247521e-01 7.960066864920690e-01 3.26832e-11 1.84925e-10 3 -9.174373313319771e-01 -9.174373313451120e-01 1.31348e-11 4.57974e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -8.597787108666168e-01 -8.597787108665702e-01 4.66294e-14 4.06761e-10 2 -2.233947769720125e+00 -2.233947769727205e+00 7.08056e-12 6.19517e-09 * 3 -6.595275199679296e-01 -6.595275199662434e-01 1.68621e-12 1.98207e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.784609912912096e+00 -1.784609912945800e+00 3.37039e-11 6.85634e-10 2 1.457577889042742e-01 1.457577888603352e-01 4.39390e-11 7.86763e-10 3 -5.996151153986259e+00 -5.996151154053035e+00 6.67759e-11 1.90172e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.149938282721253e+00 -1.149938282645434e+00 7.58191e-11 1.21568e-09 2 3.008011645213116e+00 3.008011645156016e+00 5.71005e-11 1.14255e-08 * 3 2.228297226480169e+00 2.228297226479993e+00 1.75415e-13 5.84106e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 5.759973823837619e-01 5.759973823777520e-01 6.00986e-12 2.13912e-10 2 8.816299736759129e-01 8.816299736709037e-01 5.00922e-12 1.74741e-09 3 1.104901851020685e+00 1.104901850999410e+00 2.12756e-11 9.21510e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.401054924879819e-01 -1.401054924875555e-01 4.26381e-13 1.81223e-11 2 -8.847367041916536e-02 -8.847367041388514e-02 5.28022e-12 2.24001e-10 3 3.998161479247283e-01 3.998161479282969e-01 3.56859e-12 1.59812e-09 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.323194016184834e+00 -1.323194016200159e+00 1.53253e-11 4.39631e-11 2 1.767276079435128e+00 1.767276079429731e+00 5.39702e-12 2.35761e-10 3 -7.225470691574998e-01 -7.225470691636350e-01 6.13520e-12 1.00710e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 3.139134417041014e+00 3.139134417053408e+00 1.23941e-11 9.62662e-09 * 2 -2.721925154242325e+00 -2.721925154248632e+00 6.30695e-12 3.75998e-10 3 -9.484998661492342e-01 -9.484998661702280e-01 2.09938e-11 1.19794e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.236919376945356e+00 1.236919376944289e+00 1.06648e-12 4.38225e-11 2 -4.361997244254955e+00 -4.361997244250514e+00 4.44178e-12 2.11579e-10 3 -3.592449470851435e+00 -3.592449470926638e+00 7.52038e-11 5.35242e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.959141212939716e-01 -5.959141213013649e-01 7.39331e-12 4.41595e-11 2 -6.022323687696454e-02 -6.022323688746053e-02 1.04960e-11 4.26537e-11 3 6.889743043214873e-01 6.889743042871881e-01 3.42992e-11 1.00189e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.563990598524005e-01 1.563990598295209e-01 2.28796e-11 7.50266e-10 2 -4.103300323681060e+00 -4.103300323703157e+00 2.20970e-11 4.76562e-10 3 -2.109906513513533e+00 -2.109906513654039e+00 1.40506e-10 3.63617e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -9.861515290818369e-01 -9.861515290506122e-01 3.12247e-11 1.41836e-09 2 4.733692772800738e+00 4.733692772807146e+00 6.40821e-12 3.39053e-10 3 4.210424759567695e+00 4.210424759582876e+00 1.51816e-11 2.73708e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 4.768409636648199e-01 4.768409636545618e-01 1.02581e-11 6.01079e-11 2 -4.662100910243739e-01 -4.662100910301102e-01 5.73630e-12 1.51792e-10 3 -2.495222225920854e+00 -2.495222225931131e+00 1.02767e-11 3.65147e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.308428983981707e+00 -1.308428983981241e+00 4.66072e-13 1.07963e-09 2 -5.068068934022610e-01 -5.068068933884849e-01 1.37761e-11 5.78894e-09 * 3 5.922889569850561e-02 5.922889569058270e-02 7.92291e-12 1.25166e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.128438650971348e-01 5.128438649883023e-01 1.08832e-10 2.15615e-10 2 -6.562798919665352e-01 -6.562798919515619e-01 1.49734e-11 3.27041e-10 3 1.706547088197977e+00 1.706547088339088e+00 1.41111e-10 1.28935e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.175593524522841e+00 1.175593524545035e+00 2.21940e-11 2.38822e-10 2 1.959216398867415e+00 1.959216398841747e+00 2.56684e-11 4.49092e-11 3 9.834035650424460e-01 9.834035650431554e-01 7.09433e-13 1.93926e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.028900807375971e-01 -1.028900807332639e-01 4.33324e-12 1.16992e-10 2 -2.274024060150334e+00 -2.274024060149742e+00 5.92415e-13 4.36584e-09 * 3 1.438200729104930e-01 1.438200729235104e-01 1.30174e-11 1.71631e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.417348552415346e+00 -2.417348552411642e+00 3.70370e-12 9.26224e-11 2 2.173051760356658e+00 2.173051760349108e+00 7.54996e-12 6.28062e-11 3 -3.881067009165788e-01 -3.881067008630742e-01 5.35046e-11 7.07912e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.589904035657876e+00 -1.589904035665736e+00 7.85971e-12 1.71336e-10 2 1.786782218319897e+00 1.786782218301983e+00 1.79141e-11 1.68005e-09 3 2.940634923808228e+00 2.940634923900388e+00 9.21601e-11 6.28470e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 7.753405774859473e-01 7.753405774576045e-01 2.83428e-11 1.96456e-10 2 1.335892172730631e+00 1.335892172726473e+00 4.15801e-12 7.00419e-09 * 3 7.938349607699345e-01 7.938349608149252e-01 4.49907e-11 5.64565e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 4.885627888400775e+00 4.885627888511166e+00 1.10392e-10 9.96792e-10 2 -6.852088649432477e-01 -6.852088649350342e-01 8.21354e-12 1.55895e-10 3 1.739624129834768e+00 1.739624129830783e+00 3.98526e-12 3.35060e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.374741594773282e-02 -1.374741594059748e-02 7.13534e-12 9.17636e-11 2 4.534067480710817e-01 4.534067481769808e-01 1.05899e-10 1.51240e-10 3 5.828277453980198e-01 5.828277453940582e-01 3.96161e-12 4.20786e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.623459167550714e-01 -1.623459167613643e-01 6.29297e-12 6.67951e-10 2 3.554365309782737e-01 3.554365309838481e-01 5.57437e-12 1.07650e-10 3 -7.571370379040987e-01 -7.571370379304527e-01 2.63540e-11 2.62121e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 3.266837225301617e+00 3.266837225309831e+00 8.21387e-12 2.71554e-09 2 -3.594911476490087e+00 -3.594911476452940e+00 3.71476e-11 1.75938e-09 3 8.508182124967634e-01 8.508182124897914e-01 6.97198e-12 5.64736e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 8.116094917311901e-01 8.116094917631542e-01 3.19641e-11 2.19652e-09 2 2.628416720634580e+00 2.628416720651260e+00 1.66800e-11 6.53158e-11 3 2.675716946305033e+00 2.675716946251556e+00 5.34777e-11 3.27919e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.672991416220338e+00 -1.672991416238205e+00 1.78673e-11 3.71595e-10 2 -1.090698285478194e-01 -1.090698285447396e-01 3.07980e-12 6.65824e-09 * 3 1.837639297360508e+00 1.837639297272093e+00 8.84144e-11 5.37846e-09 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 -4.864314705678386e+00 -4.864314705706908e+00 2.85221e-11 1.93134e-11 2 4.603245933475673e+00 4.603245933471297e+00 4.37606e-12 6.11591e-11 3 -1.383679920617900e+00 -1.383679920665125e+00 4.72258e-11 9.93838e-11 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.875265592441525e+00 1.875265592432635e+00 8.89000e-12 1.07193e-10 2 -1.506740329540592e+00 -1.506740329525718e+00 1.48737e-11 5.10331e-10 3 -1.085545293063886e+00 -1.085545293054121e+00 9.76508e-12 5.15092e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.408381262431845e+00 1.408381262353299e+00 7.85456e-11 2.10539e-10 2 -8.218373304767297e-01 -8.218373305307087e-01 5.39790e-11 2.22487e-10 3 -1.273703129759143e+00 -1.273703129697435e+00 6.17084e-11 2.92238e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.207857350758275e+00 -1.207857350741051e+00 1.72236e-11 1.43009e-09 2 -7.477893271405708e-01 -7.477893271346779e-01 5.89284e-12 5.70409e-11 3 4.280299749075033e-02 4.280299750918565e-02 1.84353e-11 3.38251e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -5.528720049802626e-01 -5.528720049418789e-01 3.83836e-11 1.24677e-10 2 -3.010077479667018e-01 -3.010077479845686e-01 1.78668e-11 8.46988e-11 3 -3.361904962955043e-01 -3.361904962656259e-01 2.98784e-11 9.61598e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -9.214624331405776e-01 -9.214624331370149e-01 3.56271e-12 1.79252e-10 2 -1.388070189144280e+00 -1.388070189149241e+00 4.96114e-12 1.37585e-10 3 -3.232093951923630e-01 -3.232093952003436e-01 7.98056e-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.