!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 Supported species : B C 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 = B | a0 = 2.8620309829711914 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 5.613128215155294e+00 5.613128215148686e+00 6.60805e-12 1.84297e-11 2 4.604175232843403e+00 4.604175232842472e+00 9.30811e-13 2.79085e-10 3 5.115776709069540e+00 5.115776709055778e+00 1.37623e-11 6.06502e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 -5.229263496943148e+00 -5.229263493305828e+00 3.63732e-09 3.22910e-09 2 -1.755753799584509e+00 -1.755753799727334e+00 1.42824e-10 1.06161e-09 3 5.666806704881468e+00 5.666806704927331e+00 4.58629e-11 2.98258e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 -1.985611295787806e+00 -1.985611295793918e+00 6.11178e-12 1.62851e-10 2 7.167742220069611e+00 7.167742220084057e+00 1.44462e-11 1.46243e-10 3 -1.164386466539091e+00 -1.164386466599518e+00 6.04270e-11 1.85209e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 7.666636238337595e+00 7.666636238346687e+00 9.09139e-12 2.35781e-10 2 -1.082178616307989e+00 -1.082178616331650e+00 2.36615e-11 1.62037e-10 3 -1.231302732131969e+00 -1.231302732122225e+00 9.74421e-12 5.40583e-11 ----------------------------------------------------------------------------------------------------- 5 B 1 7.896867576559813e-01 7.896867576509724e-01 5.00888e-12 2.27073e-10 2 6.202504180253042e+00 6.202504180264007e+00 1.09646e-11 8.17577e-11 3 5.020964225446028e+00 5.020964225414475e+00 3.15534e-11 4.08713e-11 ----------------------------------------------------------------------------------------------------- 6 B 1 -4.477740985322577e+00 -4.477740987212967e+00 1.89039e-09 2.25790e-09 2 -2.563728630152903e+00 -2.563728630185429e+00 3.25264e-11 1.15015e-05 * 3 5.771028527704514e+00 5.771028527707482e+00 2.96740e-12 1.44414e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 -4.245539262692177e+00 -4.245539262601548e+00 9.06288e-11 3.08555e-09 2 1.457655669707242e+00 1.457655669427841e+00 2.79402e-10 1.35864e-09 3 -3.084529393279864e+00 -3.084529392908745e+00 3.71119e-10 1.58043e-09 ----------------------------------------------------------------------------------------------------- 8 B 1 2.399809260163714e-01 2.399809260115038e-01 4.86766e-12 7.52681e-10 2 -5.974534174626270e+00 -5.974534174713599e+00 8.73293e-11 2.74256e-09 3 -3.729386796739569e-01 -3.729386798613457e-01 1.87389e-10 1.51446e-09 ----------------------------------------------------------------------------------------------------- 9 B 1 3.462657480693204e+00 3.462657480691571e+00 1.63292e-12 4.84257e-11 2 7.643962630414934e-02 7.643962634677143e-02 4.26221e-11 5.01662e-10 3 5.685703509302264e+00 5.685703509263808e+00 3.84555e-11 2.79123e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 -5.291351777484606e+00 -5.291351777369197e+00 1.15409e-10 1.69912e-09 2 -3.995352435902352e+00 -3.995352436173405e+00 2.71052e-10 1.26581e-10 3 6.698253173912705e-01 6.698253174568790e-01 6.56085e-11 7.31524e-10 ----------------------------------------------------------------------------------------------------- 11 B 1 -7.533985935137325e+00 -7.533985935021322e+00 1.16003e-10 6.65929e-10 2 -2.430279728858950e+00 -2.430279728961967e+00 1.03017e-10 7.95806e-10 3 -8.484620117054282e-01 -8.484620116688183e-01 3.66099e-11 3.11356e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 7.262678068457045e+00 7.262678068426138e+00 3.09068e-11 3.64963e-10 2 -7.045565243393107e+00 -7.045565243399757e+00 6.64979e-12 4.60013e-10 3 -9.582265521314743e-01 -9.582265521301442e-01 1.33016e-12 1.44253e-10 ----------------------------------------------------------------------------------------------------- 13 B 1 -1.835242509758473e-01 -1.835242523283044e-01 1.35246e-09 9.86067e-09 * 2 1.116962105789330e+00 1.116962107320757e+00 1.53143e-09 2.02362e-09 3 -7.740856222682480e+00 -7.740856223146125e+00 4.63644e-10 1.76752e-08 * ----------------------------------------------------------------------------------------------------- 14 B 1 -4.777647295320866e+00 -4.777647295179876e+00 1.40989e-10 5.49725e-10 2 -3.715177892041023e+00 -3.715177892062790e+00 2.17670e-11 9.06088e-10 3 3.664618989443797e+00 3.664618989640118e+00 1.96321e-10 8.97701e-10 ----------------------------------------------------------------------------------------------------- 15 B 1 3.869795811404469e+00 3.869795816100468e+00 4.69600e-09 3.93639e-08 * 2 3.350495035682353e+00 3.350495034910207e+00 7.72146e-10 5.25421e-10 3 5.238812409403534e+00 5.238812409475424e+00 7.18900e-11 1.00210e-09 ----------------------------------------------------------------------------------------------------- 16 B 1 4.175501078545937e+00 4.175501078075205e+00 4.70733e-10 2.02104e-08 * 2 4.393954503368306e+00 4.393954502796176e+00 5.72130e-10 1.15200e-08 * 3 5.855377534325933e+00 5.855377534447020e+00 1.21087e-10 2.30979e-09 ----------------------------------------------------------------------------------------------------- 17 B 1 5.885463294140342e+00 5.885463293870068e+00 2.70274e-10 1.19378e-09 2 5.154211065119938e+00 5.154211064903448e+00 2.16490e-10 8.75175e-10 3 -1.286434546463566e+00 -1.286434546732083e+00 2.68517e-10 2.60722e-10 ----------------------------------------------------------------------------------------------------- 18 B 1 -3.531613037111857e+00 -3.531613037115416e+00 3.55849e-12 4.47689e-10 2 -5.016088908462638e+00 -5.016088908503459e+00 4.08207e-11 4.75572e-10 3 5.560420150005216e+00 5.560420149955769e+00 4.94467e-11 3.76087e-10 ----------------------------------------------------------------------------------------------------- 19 B 1 1.633860301277990e+00 1.633860300264210e+00 1.01378e-09 1.37720e-09 2 7.643436786476845e+00 7.643436786524958e+00 4.81135e-11 3.14061e-09 3 -3.758340971326931e+00 -3.758340971287149e+00 3.97820e-11 1.39878e-09 ----------------------------------------------------------------------------------------------------- 20 B 1 6.939845537558170e+00 6.939845537567436e+00 9.26637e-12 1.43463e-10 2 -1.882390433996134e+00 -1.882390433998094e+00 1.95999e-12 1.22039e-10 3 -5.763602113705138e+00 -5.763602113664859e+00 4.02789e-11 1.91323e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 6.112669566385397e-01 6.112669566207565e-01 1.77832e-11 6.95054e-11 2 7.922648488923472e+00 7.922648488863257e+00 6.02149e-11 5.43334e-11 3 1.182826055929387e+00 1.182826055953097e+00 2.37099e-11 4.75038e-11 ----------------------------------------------------------------------------------------------------- 22 B 1 -4.466956358492140e+00 -4.466956360254096e+00 1.76196e-09 6.09206e-10 2 -2.751983652201138e+00 -2.751983652150356e+00 5.07812e-11 4.66378e-11 3 4.229750535450077e+00 4.229750535024343e+00 4.25734e-10 1.75971e-09 ----------------------------------------------------------------------------------------------------- 23 B 1 -4.991773516349767e+00 -4.991773516361997e+00 1.22302e-11 5.67848e-11 2 3.190099678340036e+00 3.190099678341948e+00 1.91180e-12 1.42412e-10 3 -6.037813138815545e+00 -6.037813138794449e+00 2.10960e-11 1.37934e-12 ----------------------------------------------------------------------------------------------------- 24 B 1 -2.007126746954763e+00 -2.007126746919827e+00 3.49361e-11 1.93176e-10 2 -1.362552422571137e+00 -1.362552422541395e+00 2.97422e-11 2.06095e-10 3 -6.910495046724302e+00 -6.910495046711564e+00 1.27374e-11 3.81343e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 5.196181257544412e+00 5.196181257478478e+00 6.59339e-11 8.84928e-11 2 1.291444353551589e+00 1.291444353551591e+00 1.99840e-15 1.79795e-10 3 2.492766887978586e+00 2.492766887982817e+00 4.23084e-12 1.36368e-10 ----------------------------------------------------------------------------------------------------- 26 B 1 -2.430022039336361e+00 -2.430022039254968e+00 8.13927e-11 1.89856e-10 2 -5.782482658469600e+00 -5.782482658524128e+00 5.45288e-11 8.78426e-11 3 4.373603758453172e+00 4.373603758480814e+00 2.76428e-11 4.79526e-10 ----------------------------------------------------------------------------------------------------- 27 B 1 1.113916914370988e-01 1.113916914659047e-01 2.88059e-11 6.62388e-10 2 3.779277372887653e-01 3.779277372274372e-01 6.13281e-11 4.91030e-10 3 -7.249679558932613e+00 -7.249679558989833e+00 5.72200e-11 4.99323e-10 ----------------------------------------------------------------------------------------------------- 28 B 1 5.521093325105910e+00 5.521093325107793e+00 1.88294e-12 6.40078e-10 2 -4.388679736760248e+00 -4.388679736861427e+00 1.01179e-10 7.50289e-10 3 -5.960271963528560e+00 -5.960271963491569e+00 3.69909e-11 1.40822e-10 ----------------------------------------------------------------------------------------------------- 29 B 1 2.033922701273011e+00 2.033922701287141e+00 1.41300e-11 4.54905e-10 2 7.209903909027441e+00 7.209903908955652e+00 7.17888e-11 4.92922e-10 3 1.479675705390759e+00 1.479675705254862e+00 1.35897e-10 7.85700e-10 ----------------------------------------------------------------------------------------------------- 30 B 1 -4.475477160280596e+00 -4.475477160228603e+00 5.19931e-11 1.31879e-09 2 -7.066041945376988e+00 -7.066041945361784e+00 1.52038e-11 3.34373e-10 3 7.341162845288579e-01 7.341162845923387e-01 6.34808e-11 3.89636e-10 ----------------------------------------------------------------------------------------------------- 31 B 1 -4.590097009257375e+00 -4.590097009289441e+00 3.20668e-11 3.04713e-09 2 1.437437642496976e+00 1.437437642531744e+00 3.47682e-11 3.38031e-09 3 -4.011628626266439e+00 -4.011628626285289e+00 1.88507e-11 6.26717e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 -7.953594737941753e-01 -7.953594738073522e-01 1.31769e-11 3.99283e-10 2 -5.784247956537516e+00 -5.784247956423713e+00 1.13803e-10 2.81750e-10 3 -6.363105280797059e+00 -6.363105280792835e+00 4.22329e-12 1.06262e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 1.37106e-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 = C | a0 = 3.3217430114746094 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 7.581904239534574e-01 7.581904239778828e-01 2.44255e-11 2.69373e-11 2 1.664460397210129e+00 1.664460397242360e+00 3.22316e-11 5.89755e-11 3 1.890533277971991e+00 1.890533277973696e+00 1.70508e-12 1.32238e-03 * ----------------------------------------------------------------------------------------------------- 2 C 1 -1.764732568904661e+00 -1.764732572334409e+00 3.42975e-09 6.43700e-10 2 1.923789799010260e+00 1.923789799459168e+00 4.48908e-10 2.69980e-10 3 4.549235546107368e+00 4.549235543775448e+00 2.33192e-09 6.50404e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 -8.713771260908522e-01 -8.713771264959198e-01 4.05068e-10 4.20178e-09 2 2.623886043570904e+00 2.623886044169052e+00 5.98148e-10 4.86013e-09 3 2.426456603563982e+00 2.426456603640686e+00 7.67035e-11 1.64308e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 5.964453246854361e-01 5.964453245335866e-01 1.51850e-10 9.23240e-11 2 -3.764949771527364e+00 -3.764949771622450e+00 9.50857e-11 1.66585e-09 3 1.017144449579649e+00 1.017144449686173e+00 1.06524e-10 9.73465e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 3.950550953655249e+00 3.950550953740252e+00 8.50027e-11 4.31702e-10 2 2.871193204882692e+00 2.871193204883135e+00 4.43645e-13 1.13477e-10 3 3.712866118334864e+00 3.712866118272940e+00 6.19242e-11 2.10193e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.092615355383354e+00 -2.092615346925843e+00 8.45751e-09 4.93641e-10 2 4.987156047904402e-01 4.987155387142579e-01 6.60762e-08 5.76922e-10 3 3.048230805868129e+00 3.048230734640719e+00 7.12274e-08 6.00929e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.928806702770236e+00 -2.928806702762778e+00 7.45759e-12 3.93600e-10 2 8.554044583146135e-01 8.554044582734871e-01 4.11264e-11 7.80183e-10 3 -1.515152642903898e+00 -1.515152642966397e+00 6.24985e-11 5.71553e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -4.548543834897725e+00 -4.548543831486016e+00 3.41171e-09 1.12390e-09 2 -2.341541926707155e+00 -2.341541927803665e+00 1.09651e-09 4.01641e-09 3 -1.325190651380948e+00 -1.325190650770470e+00 6.10478e-10 1.38072e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 1.850088239738141e+00 1.850088239712552e+00 2.55889e-11 3.51428e-10 2 9.967466858951151e-01 9.967466858921883e-01 2.92677e-12 1.38783e-10 3 2.326906723312251e+00 2.326906723315775e+00 3.52385e-12 2.84313e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -7.444898867414299e-01 -7.444898867585187e-01 1.70888e-11 3.99547e-10 2 -7.259875083956567e-01 -7.259875083579980e-01 3.76588e-11 1.00896e-09 3 2.093497745419731e+00 2.093497745427365e+00 7.63345e-12 1.39412e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 4.133784020181617e+00 4.133784011317963e+00 8.86365e-09 4.14200e-10 2 -3.101205274848328e+00 -3.101205276686716e+00 1.83839e-09 6.44279e-09 3 -3.076712577172445e+00 -3.076712569360087e+00 7.81236e-09 1.13175e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 2.056180221500651e+00 2.056180221419864e+00 8.07878e-11 3.21347e-10 2 -2.460090206210144e+00 -2.460090206188202e+00 2.19420e-11 3.86544e-10 3 -1.697293500613551e+00 -1.697293500654833e+00 4.12823e-11 1.19356e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 2.351418085607702e+00 2.351418093477857e+00 7.87015e-09 8.90120e-03 * 2 4.105447388365017e+00 4.105447390565374e+00 2.20036e-09 5.31437e-10 3 5.108792356504396e+00 5.108792350740070e+00 5.76433e-09 2.63755e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -5.283336853548676e-01 -5.283336853522527e-01 2.61491e-12 7.20179e-10 2 -1.097384839593146e+00 -1.097384839508497e+00 8.46494e-11 3.22008e-10 3 4.299714677607152e-01 4.299714678091757e-01 4.84606e-11 1.39053e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 -1.983002456815997e+00 -1.983002464446512e+00 7.63051e-09 1.15101e-08 * 2 -1.854678551748908e+00 -1.854678486565547e+00 6.51834e-08 2.63049e-09 3 -4.854036393091198e+00 -4.854036324476264e+00 6.86149e-08 2.69849e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -2.098749085223628e-01 -2.098749084615685e-01 6.07943e-11 5.42751e-10 2 -3.932774268864862e-02 -3.932774268176240e-02 6.88621e-12 1.11312e-09 3 3.958311162716065e+00 3.958311162710200e+00 5.86553e-12 3.94776e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 3.564215929292629e+00 3.564215929171656e+00 1.20973e-10 3.50462e-09 2 6.756493614758792e+00 6.756493612367664e+00 2.39113e-09 1.31881e-09 3 -4.391271794062106e+00 -4.391271796175704e+00 2.11360e-09 3.53360e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 -1.927372332347691e+00 -1.927372331863346e+00 4.84344e-10 8.68415e-10 2 -5.805797776464509e+00 -5.805797776010902e+00 4.53607e-10 6.15459e-09 3 4.866039618228970e+00 4.866039618517319e+00 2.88349e-10 3.94060e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 -7.866344190914381e-01 -7.866344133557631e-01 5.73567e-09 9.03196e-10 2 5.143072286096832e+00 5.143072282149247e+00 3.94758e-09 1.64791e-10 3 -2.768799076416155e+00 -2.768799075889048e+00 5.27107e-10 3.20917e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 3.167511756087671e+00 3.167511749633948e+00 6.45372e-09 6.42690e-10 2 -2.222088562306408e+00 -2.222088558060883e+00 4.24553e-09 2.55194e-09 3 -2.307932363484691e+00 -2.307932361178878e+00 2.30581e-09 4.38799e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 3.653700932160330e+00 3.653700932141180e+00 1.91491e-11 3.91048e-10 2 2.063670894478864e+00 2.063670895790440e+00 1.31158e-09 8.17582e-09 3 1.862482585939406e+00 1.862482586479686e+00 5.40280e-10 9.83636e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 -3.547307465416226e+00 -3.547307462596700e+00 2.81953e-09 2.25660e-09 2 -1.395314156072033e+00 -1.395314156836520e+00 7.64487e-10 8.83975e-09 3 3.350154577637961e+00 3.350154577603141e+00 3.48197e-11 1.43126e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -5.550351012199337e+00 -5.550351012072311e+00 1.27026e-10 3.58875e-09 2 4.655276157470257e+00 4.655276157681344e+00 2.11087e-10 8.35383e-10 3 -4.539405534763659e+00 -4.539405534628027e+00 1.35632e-10 1.00086e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 4.686342915780684e+00 4.686342915672133e+00 1.08551e-10 5.74044e-10 2 -2.708425373543284e+00 -2.708425374984722e+00 1.44144e-09 1.01761e-08 3 -1.707755843621245e+00 -1.707755842440584e+00 1.18066e-09 3.59223e-09 ----------------------------------------------------------------------------------------------------- 25 C 1 2.034533383183575e+00 2.034533383319806e+00 1.36231e-10 3.59955e-10 2 4.626322303988342e-01 4.626322303560739e-01 4.27602e-11 3.09030e-10 3 2.043045338609325e+00 2.043045338663783e+00 5.44587e-11 1.67114e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 2.118406812836895e+00 2.118406813296518e+00 4.59623e-10 2.54022e-09 2 -1.164589489027596e+00 -1.164589489610621e+00 5.83025e-10 7.04077e-09 3 -3.624102578175851e+00 -3.624102578197639e+00 2.17879e-11 3.93879e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.558320269004648e+00 -4.558320243426703e+00 2.55779e-08 3.02986e-09 2 3.521121526279533e+00 3.521121498931379e+00 2.73482e-08 7.37880e-10 3 -1.868281804952944e+00 -1.868281806170656e+00 1.21771e-09 6.61217e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 3.288679478161080e+00 3.288679452144094e+00 2.60170e-08 3.65056e-10 2 -4.500577957726921e+00 -4.500577930163901e+00 2.75630e-08 8.14611e-11 3 -1.385741599569543e+00 -1.385741598333837e+00 1.23571e-09 3.71886e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -8.489818255361606e-01 -8.489818259197954e-01 3.83635e-10 1.56331e-09 2 -1.566891185595453e+00 -1.566891187142144e+00 1.54669e-09 1.19095e-08 * 3 -3.257350881173308e+00 -3.257350883989426e+00 2.81612e-09 3.03263e-08 * ----------------------------------------------------------------------------------------------------- 30 C 1 -3.624641648103060e+00 -3.624641648148995e+00 4.59353e-11 6.97647e-10 2 -1.250373097437447e+00 -1.250373097570922e+00 1.33475e-10 3.32529e-09 3 -2.546508943286813e+00 -2.546508943277009e+00 9.80371e-12 2.26343e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -4.753865030639516e+00 -4.753865029522460e+00 1.11706e-09 2.44294e-09 2 1.435084792661804e+00 1.435084792527897e+00 1.33907e-10 2.65693e-09 3 -3.635992332534927e-01 -3.635992342108391e-01 9.57346e-10 1.82867e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 3.059202050994446e+00 3.059202051671872e+00 6.77426e-10 2.60112e-09 2 -3.577771664291083e+00 -3.577771665021126e+00 7.30043e-10 8.42632e-09 3 -1.454532959632956e+00 -1.454532959511023e+00 1.21933e-10 2.86811e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.32493e-07 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = B C | a0 = 3.2640317310404496 | (Configuration in file "config-BC.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 9.228513649662643e-01 9.241604359278226e-01 1.30907e-03 7.06122e-05 * 2 1.742950582429931e+00 1.744910149425315e+00 1.95957e-03 5.93730e-06 3 1.488745683366610e+00 1.489896405930323e+00 1.15072e-03 3.92118e-08 ----------------------------------------------------------------------------------------------------- 2 C 1 1.289048900233910e+00 1.289237610041259e+00 1.88710e-04 1.11660e-06 2 -1.173124270594262e+00 -1.172557191199875e+00 5.67079e-04 6.18229e-06 3 1.232913610350003e+00 1.232881625344378e+00 3.19850e-05 4.92235e-06 ----------------------------------------------------------------------------------------------------- 3 C 1 3.431048368256984e+00 3.430921866317037e+00 1.26502e-04 8.87625e-07 2 2.968562149183803e+00 2.967617732275151e+00 9.44417e-04 1.90376e-07 3 -1.957043414468384e+00 -1.955845540654364e+00 1.19787e-03 2.77092e-06 ----------------------------------------------------------------------------------------------------- 4 C 1 1.965014003454822e+00 1.965437820475497e+00 4.23817e-04 1.07260e-05 * 2 -6.369858434058562e+00 -6.370121123806091e+00 2.62690e-04 1.50607e-07 3 3.511529152592151e+00 3.512062475917118e+00 5.33323e-04 8.38562e-06 ----------------------------------------------------------------------------------------------------- 5 C 1 -2.255249480549655e+00 -2.255162718964123e+00 8.67616e-05 2.09229e-07 2 3.063459573613573e+00 3.063607181579106e+00 1.47608e-04 3.31488e-08 3 3.637236385854525e+00 3.637483573511282e+00 2.47188e-04 1.89474e-06 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.202276641508905e+00 -2.201796753068992e+00 4.79888e-04 9.82640e-07 2 -6.527921701531420e+00 -6.525900593192924e+00 2.02111e-03 5.02181e-07 3 2.244427916066901e+00 2.244499376994782e+00 7.14609e-05 3.59738e-04 * ----------------------------------------------------------------------------------------------------- 7 C 1 4.122567423404595e-01 4.122033002207645e-01 5.34421e-05 4.10216e-08 2 4.025030395137014e+00 4.025011028605150e+00 1.93665e-05 1.62347e-07 3 1.342578151876654e-01 1.341712316815421e-01 8.65835e-05 3.10383e-06 ----------------------------------------------------------------------------------------------------- 8 C 1 -9.532377197970449e+00 -9.532778074449700e+00 4.00876e-04 4.65679e-08 2 -1.327745068208808e+01 -1.327559751694146e+01 1.85317e-03 7.55089e-07 3 -5.399451302600084e+00 -5.398710643183481e+00 7.40659e-04 5.51916e-08 ----------------------------------------------------------------------------------------------------- 9 C 1 5.350012614604136e+00 5.351758497661589e+00 1.74588e-03 1.40538e-06 2 5.506620758665790e+00 5.509009595729530e+00 2.38884e-03 5.12598e-06 3 5.524521651955965e-01 5.547494968490940e-01 2.29733e-03 1.21932e-07 ----------------------------------------------------------------------------------------------------- 10 B 1 -5.307180572270894e+00 -5.307172170415672e+00 8.40186e-06 1.41755e-06 2 -7.390433531342431e+00 -7.390245730675068e+00 1.87801e-04 8.21750e-07 3 3.278004097578354e+00 3.277683630985695e+00 3.20467e-04 1.01481e-07 ----------------------------------------------------------------------------------------------------- 11 B 1 -2.930984243553932e+00 -2.929579460848752e+00 1.40478e-03 3.54750e-06 2 1.130694285520364e+00 1.131136121387235e+00 4.41836e-04 1.89706e-07 3 -5.210073106927507e+00 -5.205564345944468e+00 4.50876e-03 1.21560e-06 ----------------------------------------------------------------------------------------------------- 12 B 1 3.865416438444849e+00 3.865391063615546e+00 2.53748e-05 1.11592e-06 2 -1.777899712644976e+00 -1.778844153237793e+00 9.44441e-04 3.12025e-07 3 -6.567216853468211e-01 -6.558283344616983e-01 8.93351e-04 1.44860e-06 ----------------------------------------------------------------------------------------------------- 13 B 1 1.254005656164498e+00 1.253987078568067e+00 1.85776e-05 8.87950e-07 2 1.082656393350662e+01 1.082611525683774e+01 4.48677e-04 3.60008e-06 3 1.761659840876399e+00 1.762000013339317e+00 3.40172e-04 8.01843e-08 ----------------------------------------------------------------------------------------------------- 14 B 1 -2.086564497656236e+00 -2.086403173430740e+00 1.61324e-04 1.53166e-06 2 -2.234525866842988e+00 -2.234617050509040e+00 9.11837e-05 7.69147e-06 3 4.310686732765937e-01 4.309739562319692e-01 9.47170e-05 5.53935e-08 ----------------------------------------------------------------------------------------------------- 15 B 1 1.259746750267222e+01 1.259428256696428e+01 3.18494e-03 9.75383e-08 2 7.160812715993354e-01 7.130998845367563e-01 2.98139e-03 3.09031e-08 3 2.725100548055412e+00 2.726545329600105e+00 1.44478e-03 4.82243e-06 ----------------------------------------------------------------------------------------------------- 16 C 1 5.097301264867940e+00 5.097889591388006e+00 5.88327e-04 5.13599e-07 2 1.613270389356228e+00 1.610030136188186e+00 3.24025e-03 5.00957e-07 3 -2.471794081937240e+00 -2.476133174221705e+00 4.33909e-03 3.46023e-08 ----------------------------------------------------------------------------------------------------- 17 B 1 3.639291172069477e+00 3.639338075378479e+00 4.69033e-05 2.14705e-07 2 5.419112752422746e+00 5.419599329074578e+00 4.86577e-04 2.51220e-07 3 -1.210180915181178e+00 -1.210596213028077e+00 4.15298e-04 3.56038e-06 ----------------------------------------------------------------------------------------------------- 18 B 1 2.533200712288596e-01 2.529317002595317e-01 3.88371e-04 1.67234e-07 2 -3.780414139546745e+00 -3.780218020589392e+00 1.96119e-04 1.28541e-06 3 6.165072899003596e+00 6.164241403161379e+00 8.31496e-04 7.70627e-07 ----------------------------------------------------------------------------------------------------- 19 B 1 -9.204815050299235e-01 -9.204842843908608e-01 2.77936e-06 2.19872e-06 2 5.047264371871025e+00 5.047898786642881e+00 6.34415e-04 1.93083e-07 3 -6.957886992364336e+00 -6.958260567162260e+00 3.73575e-04 4.05880e-07 ----------------------------------------------------------------------------------------------------- 20 B 1 5.365664173696211e+00 5.365673884869780e+00 9.71117e-06 3.99969e-06 2 4.491306500936965e-01 4.490052485854061e-01 1.25402e-04 3.52722e-08 3 -3.136524141240102e+00 -3.136494619877159e+00 2.95214e-05 3.04257e-07 ----------------------------------------------------------------------------------------------------- 21 B 1 -4.614574406087609e+00 -4.612619104700086e+00 1.95530e-03 6.50684e-06 2 4.012435086914273e+00 4.012703063838637e+00 2.67977e-04 4.37528e-08 3 3.441639484618222e+00 3.440353838635218e+00 1.28565e-03 3.19739e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 1.673714944952504e+00 1.673153361361222e+00 5.61584e-04 1.94749e-06 2 1.020693610966185e+00 1.022885900533629e+00 2.19229e-03 9.01747e-08 3 -1.845007216130007e+00 -1.844932331553106e+00 7.48846e-05 1.68613e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 -3.028711514737557e+00 -3.029641817451692e+00 9.30303e-04 1.00319e-06 2 2.580445323310462e+00 2.580688722602112e+00 2.43399e-04 1.30804e-06 3 -7.724511047783423e-01 -7.727280865762817e-01 2.76982e-04 2.62196e-08 ----------------------------------------------------------------------------------------------------- 24 B 1 2.839382713921973e+00 2.839751267889560e+00 3.68554e-04 5.16699e-08 2 -1.319607861647046e+00 -1.319743983041121e+00 1.36121e-04 2.16694e-06 3 -3.704058576816942e+00 -3.704212330026817e+00 1.53753e-04 1.51174e-05 * ----------------------------------------------------------------------------------------------------- 25 C 1 -1.716209042413933e+00 -1.714770783618268e+00 1.43826e-03 1.29686e-07 2 1.376130438625484e+00 1.375648433453357e+00 4.82005e-04 4.86767e-07 3 5.371605922774612e+00 5.370667831882337e+00 9.38091e-04 5.91803e-06 ----------------------------------------------------------------------------------------------------- 26 C 1 -7.517878801592468e+00 -7.519761155021095e+00 1.88235e-03 1.10904e-06 2 -1.195476624155501e+00 -1.197019968684619e+00 1.54334e-03 2.32168e-07 3 -1.003358796586350e+00 -1.006654926418855e+00 3.29613e-03 1.00996e-06 ----------------------------------------------------------------------------------------------------- 27 B 1 -6.829795441930843e-01 -6.833961199805697e-01 4.16576e-04 3.24839e-07 2 -2.679800435363498e+00 -2.678047135299770e+00 1.75330e-03 3.81900e-06 3 -1.494689192684823e+00 -1.495915433852921e+00 1.22624e-03 1.98735e-07 ----------------------------------------------------------------------------------------------------- 28 C 1 2.714417520662035e-01 2.713864051237108e-01 5.53469e-05 2.90284e-07 2 -2.015677410725269e+00 -2.015610500794692e+00 6.69099e-05 3.23556e-06 3 -1.493887028584552e+00 -1.493714530951581e+00 1.72498e-04 5.07700e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 -5.322348405937415e+00 -5.322620438219852e+00 2.72032e-04 4.47526e-06 2 5.158706907320745e+00 5.155098099944963e+00 3.60881e-03 5.30229e-07 3 5.659569888107749e+00 5.659038112892562e+00 5.31775e-04 5.70221e-08 ----------------------------------------------------------------------------------------------------- 30 B 1 1.097065949564055e+00 1.095072458266548e+00 1.99349e-03 1.01346e-07 2 -1.258465413906577e+00 -1.258161601057833e+00 3.03813e-04 1.26863e-06 3 -1.040308356402572e+00 -1.040417092187576e+00 1.08736e-04 5.75060e-07 ----------------------------------------------------------------------------------------------------- 31 B 1 -2.574954593576159e+00 -2.575291777047993e+00 3.37183e-04 4.09557e-07 2 -2.472829758062734e+00 -2.473175602286119e+00 3.45844e-04 4.41575e-06 3 -1.890197936819079e+00 -1.890577067458611e+00 3.79131e-04 1.10041e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -6.315331864271568e-01 -6.311404497406845e-01 3.92737e-04 1.06587e-06 2 -3.183666638027198e+00 -3.184195865286687e+00 5.29227e-04 6.11524e-06 3 -1.391650234036065e+00 -1.390662276950372e+00 9.87957e-04 1.70830e-06 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 4.18088e-03 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.18088e-03 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 4.18088e-03 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.