!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimKoKim_2013_AlVH__MO_344724145339_002 Supported species : Al H V 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 = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525758612272e-01 3.436525758620946e-01 8.67417e-13 6.17733e-11 2 -2.618080270102582e-02 -2.618080269553269e-02 5.49314e-12 3.11082e-10 3 3.437084861534138e-02 3.437084859584041e-02 1.95010e-11 1.75187e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099708373724e-01 -8.101099708193271e-01 1.80452e-11 6.62226e-11 2 8.600115939295632e-01 8.600115939551676e-01 2.56044e-11 2.62029e-09 * 3 3.127577408835756e-01 3.127577408793838e-01 4.19176e-12 1.61333e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113791705843e-02 -8.242113790488696e-02 1.21715e-11 3.35593e-11 2 -4.844092271566763e-02 -4.844092273437735e-02 1.87097e-11 4.62396e-10 3 -2.547485548349538e-01 -2.547485548102552e-01 2.46986e-11 7.51560e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906898827100e-01 4.983906898862691e-01 3.55910e-12 5.75519e-11 2 2.408671738726202e-01 2.408671738673023e-01 5.31786e-12 1.51701e-10 3 3.779437276107545e-01 3.779437276049882e-01 5.76633e-12 2.56682e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111220486198e-01 7.931111220385075e-01 1.01122e-11 9.08120e-11 2 -3.817072306739525e-01 -3.817072306668639e-01 7.08855e-12 7.12352e-12 3 2.806999146553494e-01 2.806999146523639e-01 2.98556e-12 1.25791e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254710855482e-01 -3.438254710874450e-01 1.89682e-12 1.83787e-10 2 2.501153016343939e-01 2.501153016566602e-01 2.22662e-11 7.47098e-11 3 3.380287242947415e-01 3.380287242861049e-01 8.63654e-12 6.01231e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681237575713e-01 2.574681237655457e-01 7.97440e-12 3.75379e-11 2 -1.219046682769927e+00 -1.219046682742307e+00 2.76197e-11 4.37619e-11 3 -1.651118736389166e+00 -1.651118736412041e+00 2.28759e-11 5.60301e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784315940050e-01 -7.221784315676743e-01 2.63307e-11 2.23707e-10 2 -4.748262915506234e-01 -4.748262915603675e-01 9.74409e-12 7.15905e-12 3 -7.562197148094817e-01 -7.562197148069987e-01 2.48301e-12 1.07108e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844765028738e-02 4.288844763668367e-02 1.36037e-11 4.47581e-11 2 -1.188167837634900e+00 -1.188167837630132e+00 4.76841e-12 1.79293e-10 3 -1.184618264169260e+00 -1.184618264176232e+00 6.97176e-12 1.53667e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641682262258e-01 -5.398641682281414e-01 1.91558e-12 2.24375e-09 * 2 4.980765393905045e-01 4.980765393978646e-01 7.36011e-12 3.24411e-10 3 -7.222686591893230e-01 -7.222686591881748e-01 1.14819e-12 1.22361e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753988112139e-01 -3.572753988894225e-01 7.82086e-11 1.28957e-08 * 2 -8.581020152499970e-01 -8.581020152453868e-01 4.61020e-12 2.57332e-10 3 7.845981157904880e-01 7.845981157922477e-01 1.75970e-12 2.08747e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027281428260e-02 2.596027281908088e-02 4.79828e-12 5.14710e-12 2 1.245097741917329e+00 1.245097741931520e+00 1.41906e-11 1.22830e-10 3 7.763446553113950e-01 7.763446553132323e-01 1.83731e-12 4.77270e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342189124960e-01 -5.365342189148944e-01 2.39841e-12 3.36823e-11 2 -1.200162067354693e+00 -1.200162067365032e+00 1.03391e-11 2.99343e-11 3 -1.957550083307740e+00 -1.957550083300495e+00 7.24443e-12 4.19400e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770316946225e-02 8.988770316940478e-02 5.74679e-14 2.79053e-11 2 4.855436372754448e-01 4.855436372816160e-01 6.17129e-12 1.14978e-10 3 -1.387144707153015e-01 -1.387144707168206e-01 1.51912e-12 6.80573e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451061251066e+00 1.761451061255960e+00 4.89409e-12 8.18359e-11 2 -6.436068896675552e-01 -6.436068896448762e-01 2.26790e-11 1.40832e-09 3 7.520277851551274e-01 7.520277851581051e-01 2.97773e-12 4.35750e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495659871728e-01 5.978495660113632e-01 2.41904e-11 2.09183e-10 2 1.336599623973450e+00 1.336599624024160e+00 5.07094e-11 2.09774e-10 3 8.753613057868136e-01 8.753613057841563e-01 2.65732e-12 5.51670e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925210200973e-01 4.232925210196899e-01 4.07396e-13 2.36411e-10 2 3.604714254423205e-01 3.604714254383029e-01 4.01762e-12 7.16420e-10 3 -9.557917907880965e-02 -9.557917906712012e-02 1.16895e-11 1.56132e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839628958976e-01 -5.049839629157041e-01 1.98065e-11 2.22395e-10 2 4.028593548052822e-01 4.028593547946586e-01 1.06237e-11 9.18489e-10 3 1.019487438964349e+00 1.019487438968378e+00 4.02878e-12 2.51626e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143676179918e-01 2.575143675967452e-01 2.12466e-11 2.23013e-09 * 2 3.794699040200099e-01 3.794699039935647e-01 2.64452e-11 6.01241e-11 3 -4.713117126986170e-01 -4.713117126583824e-01 4.02346e-11 2.37372e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913788964994e-01 4.062913788943215e-01 2.17781e-12 1.14347e-10 2 3.113004095743341e-01 3.113004095600613e-01 1.42728e-11 9.72653e-11 3 -4.575010852285700e-01 -4.575010852269303e-01 1.63969e-12 1.29567e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288060240982e-01 -9.520288060147236e-01 9.37461e-12 4.05677e-10 2 4.430036604117400e-02 4.430036602015503e-02 2.10190e-11 1.32848e-10 3 8.201315299002530e-01 8.201315298916723e-01 8.58069e-12 1.87709e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278323653352e-01 2.873278323360303e-01 2.93049e-11 1.02156e-09 2 1.511178708248011e+00 1.511178708244386e+00 3.62554e-12 7.30582e-11 3 1.447152314385040e+00 1.447152314398080e+00 1.30400e-11 3.74577e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720075660e-01 -3.449440719996004e-01 7.96563e-12 2.01770e-10 2 3.006117814925292e-01 3.006117815032705e-01 1.07414e-11 5.80507e-10 3 -3.734061013508580e-01 -3.734061013675855e-01 1.67275e-11 3.41822e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371869246385e-02 7.546371864748824e-02 4.49756e-11 1.01578e-09 2 -5.936852697886314e-04 -5.936852462638445e-04 2.35248e-11 1.19247e-10 3 -6.192852740105018e-01 -6.192852740055456e-01 4.95626e-12 4.43916e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449844837453e-01 -3.619449844737193e-01 1.00260e-11 4.25912e-10 2 -8.543636784075196e-01 -8.543636784058355e-01 1.68410e-12 2.85864e-10 3 2.198724400189779e-01 2.198724400371486e-01 1.81708e-11 4.49065e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059741696021e-01 -4.995059741631186e-01 6.48354e-12 2.01756e-09 * 2 1.019971360281497e+00 1.019971360361373e+00 7.98759e-11 4.25080e-10 3 -7.917960884767740e-01 -7.917960885257801e-01 4.90061e-11 2.97449e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346932601250e-01 5.695346932864527e-01 2.63277e-11 2.06930e-10 2 -2.394436871434816e+00 -2.394436871466953e+00 3.21374e-11 4.83041e-10 3 7.839689241881421e-01 7.839689242213018e-01 3.31597e-11 4.36414e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233370134095e-01 -5.446233370183137e-01 4.90419e-12 1.15995e-10 2 6.944339710069379e-01 6.944339710171091e-01 1.01712e-11 6.93650e-09 * 3 -2.318279378044104e-01 -2.318279378062042e-01 1.79384e-12 5.76695e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919356059588e-01 -2.440919355960814e-01 9.87740e-12 6.69417e-10 2 -7.057629444394757e-01 -7.057629445293370e-01 8.98612e-11 4.85003e-10 3 6.755891944823836e-01 6.755891944797592e-01 2.62446e-12 5.28168e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224674140433e-02 -7.998224675644613e-02 1.50418e-11 1.66259e-10 2 6.365060468376661e-01 6.365060468191233e-01 1.85428e-11 6.44843e-09 * 3 -3.994794397037326e-01 -3.994794397137211e-01 9.98851e-12 8.68146e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127649738884e-02 -7.196127654203097e-02 4.46421e-11 2.65012e-10 2 -9.584854011806645e-01 -9.584854011856220e-01 4.95748e-12 2.58345e-10 3 4.908346502420357e-01 4.908346502148029e-01 2.72328e-11 1.46064e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913185480798e-01 5.661913186254711e-01 7.73913e-11 8.26653e-09 * 2 3.764683813075393e-01 3.764683813005047e-01 7.03465e-12 1.87623e-10 3 1.162559914827305e-01 1.162559914808693e-01 1.86123e-12 4.72175e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 3.96250e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 5.569701165929062e-02 5.569701165660260e-02 2.68802e-12 9.24969e-11 2 4.673050121581459e-02 4.673050121480341e-02 1.01118e-12 1.80198e-11 3 7.269660492199326e-02 7.269660492552921e-02 3.53595e-12 5.28302e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -3.591351615411687e-01 -3.591351615397440e-01 1.42475e-12 2.31221e-11 2 2.924647207415974e-01 2.924647207396846e-01 1.91280e-12 2.10778e-11 3 1.231141883265269e-01 1.231141883240850e-01 2.44182e-12 7.27799e-10 * ----------------------------------------------------------------------------------------------------- 3 H 1 -4.864504667759172e-02 -4.864504668674648e-02 9.15475e-12 2.09989e-11 2 8.680117738065675e-02 8.680117738370831e-02 3.05156e-12 5.92756e-10 * 3 -1.083344384937682e-01 -1.083344384828837e-01 1.08845e-11 1.64930e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.330895101565572e-01 1.330895101527068e-01 3.85045e-12 3.17866e-11 2 -1.770627743273521e-01 -1.770627743292752e-01 1.92310e-12 8.83927e-10 * 3 8.644547773613145e-02 8.644547773573835e-02 3.93102e-13 7.85527e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 3.272322568124206e-02 3.272322567969555e-02 1.54651e-12 1.72500e-11 2 7.829757964077289e-02 7.829757965207561e-02 1.13027e-11 3.21862e-11 3 2.124387337140504e-01 2.124387337127385e-01 1.31190e-12 1.06503e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.520835120647366e-01 -1.520835120633880e-01 1.34864e-12 5.45311e-12 2 -2.052882406411032e-01 -2.052882406477466e-01 6.64338e-12 1.03945e-09 * 3 2.570464126189485e-01 2.570464126139375e-01 5.01105e-12 9.03186e-10 * ----------------------------------------------------------------------------------------------------- 7 H 1 -3.848593233368776e-01 -3.848593233378569e-01 9.79328e-13 2.37243e-10 * 2 5.525787686705357e-01 5.525787686722845e-01 1.74882e-12 4.21529e-12 3 -3.042905643604142e-01 -3.042905643610794e-01 6.65190e-13 8.55109e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 5.302166255555634e-01 5.302166255636215e-01 8.05811e-12 3.89128e-11 2 -4.041177715517612e-01 -4.041177715766606e-01 2.48994e-11 5.00658e-11 3 -9.999377871109469e-02 -9.999377871755045e-02 6.45577e-12 6.46828e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 3.574087127511029e-01 3.574087127512119e-01 1.09024e-13 9.59266e-12 2 -2.420154899982740e-01 -2.420154899978127e-01 4.61381e-13 1.08883e-11 3 -6.974700713332186e-03 -6.974700712792579e-03 5.39607e-13 1.33110e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 6.283355849293203e-02 6.283355849108288e-02 1.84915e-12 1.24848e-11 2 -5.310857424419556e-02 -5.310857424568303e-02 1.48747e-12 2.31070e-11 3 2.578825591891619e-01 2.578825591864525e-01 2.70939e-12 2.88117e-10 * ----------------------------------------------------------------------------------------------------- 11 H 1 -1.073067178847174e-01 -1.073067178918821e-01 7.16469e-12 2.05983e-11 2 -1.917961249321168e-01 -1.917961249327829e-01 6.66162e-13 5.44852e-11 3 5.166160497520472e-02 5.166160498086220e-02 5.65748e-12 2.56725e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 9.816918026823668e-02 9.816918026798320e-02 2.53478e-13 6.16140e-12 2 -4.517244374932076e-02 -4.517244374907334e-02 2.47413e-13 7.09294e-12 3 -6.695578692464543e-02 -6.695578692337775e-02 1.26768e-12 1.01840e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 3.363332958573225e-01 3.363332958552860e-01 2.03654e-12 1.02676e-11 2 2.567206279048333e-01 2.567206279060305e-01 1.19715e-12 7.73359e-12 3 1.707506492280209e-01 1.707506492290882e-01 1.06729e-12 4.69053e-10 * ----------------------------------------------------------------------------------------------------- 14 H 1 -4.814723623842672e-01 -4.814723623837115e-01 5.55667e-13 1.81777e-12 2 -3.525362959108695e-01 -3.525362959105496e-01 3.19911e-13 1.06647e-11 3 2.577830701638985e-01 2.577830701624816e-01 1.41692e-12 3.15409e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.456485765167383e-02 -1.456485765261266e-02 9.38832e-13 1.29685e-11 2 1.636585180706537e-01 1.636585180607984e-01 9.85528e-12 2.19298e-10 * 3 2.481117727486848e-02 2.481117726683916e-02 8.02932e-12 2.42887e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 1.271102027161788e-01 1.271102027158633e-01 3.15470e-13 1.93055e-11 2 -8.092149221241043e-03 -8.092149217254617e-03 3.98643e-12 2.96388e-11 3 -3.335429141066411e-01 -3.335429141076769e-01 1.03584e-12 4.88611e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 4.010704183077706e-02 4.010704183066212e-02 1.14943e-13 3.48346e-12 2 5.520068837810728e-01 5.520068837824522e-01 1.37945e-12 2.62961e-10 * 3 3.635402773834036e-01 3.635402773787121e-01 4.69141e-12 1.30570e-09 * ----------------------------------------------------------------------------------------------------- 18 H 1 -6.140897255532126e-02 -6.140897255643506e-02 1.11380e-12 3.22229e-11 2 3.019693740772170e-01 3.019693740785392e-01 1.32216e-12 1.45383e-11 3 -2.176582615398966e-01 -2.176582615401914e-01 2.94847e-13 5.40227e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -9.887747675824322e-02 -9.887747675400368e-02 4.23954e-12 1.86322e-11 2 2.224621971660369e-01 2.224621971692558e-01 3.21890e-12 1.18249e-11 3 -4.019430153981877e-02 -4.019430154109912e-02 1.28035e-12 3.57075e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 2.079623292099370e-01 2.079623292064908e-01 3.44616e-12 1.77022e-11 2 -6.663194532888775e-01 -6.663194532878131e-01 1.06448e-12 2.71732e-11 3 -4.230063180653545e-01 -4.230063180628141e-01 2.54036e-12 3.04978e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 2.056360203639866e-01 2.056360203654588e-01 1.47218e-12 4.02606e-12 2 9.830000578125171e-02 9.830000578146747e-02 2.15758e-13 3.04982e-12 3 3.045036822700284e-01 3.045036822726955e-01 2.66714e-12 2.59204e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.310515719175519e-01 -2.310515719192783e-01 1.72642e-12 4.40475e-10 * 2 1.935300010208440e-01 1.935300010211277e-01 2.83717e-13 2.03590e-11 3 -5.071933043135398e-02 -5.071933043008497e-02 1.26901e-12 1.96866e-10 * ----------------------------------------------------------------------------------------------------- 23 H 1 -3.191668556452149e-01 -3.191668556439369e-01 1.27798e-12 3.23352e-13 2 1.808959791123149e-01 1.808959791138818e-01 1.56683e-12 2.43408e-11 3 -1.982243774931125e-01 -1.982243774930074e-01 1.05055e-13 3.85697e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 1.135269906089812e-01 1.135269906071159e-01 1.86534e-12 9.15942e-11 2 -2.081010425686473e-01 -2.081010425707041e-01 2.05680e-12 7.32192e-12 3 -1.243546610400817e-01 -1.243546610388153e-01 1.26636e-12 2.65987e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 3.376934993291131e-01 3.376934993288943e-01 2.18825e-13 1.11742e-11 2 2.993876657129844e-01 2.993876657144474e-01 1.46294e-12 1.07125e-12 3 1.869928116693517e-01 1.869928116640117e-01 5.34001e-12 2.67350e-06 * ----------------------------------------------------------------------------------------------------- 26 H 1 -9.707577666745595e-02 -9.707577666786263e-02 4.06675e-13 1.94696e-11 2 -2.254437937695392e-01 -2.254437937685611e-01 9.78162e-13 9.71015e-12 3 1.525690600133693e-01 1.525690600130616e-01 3.07671e-13 8.24743e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.186797774368180e-01 -2.186797774353073e-01 1.51071e-12 4.19490e-11 2 1.670694006741786e-01 1.670694006724432e-01 1.73531e-12 2.99505e-12 3 -1.812510784304068e-01 -1.812510784280332e-01 2.37357e-12 1.03032e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.135554537895443e-01 1.135554537896191e-01 7.48568e-14 7.25607e-12 2 -1.692408989757241e-01 -1.692408989760504e-01 3.26239e-13 5.35863e-12 3 -1.256764247612512e-01 -1.256764247620637e-01 8.12517e-13 1.42334e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.593053315487503e-01 1.593053315646660e-01 1.59157e-11 2.73390e-11 2 -2.190104723667714e-01 -2.190104723701168e-01 3.34544e-12 7.84988e-11 3 1.237296397929828e-01 1.237296397930136e-01 3.07393e-14 1.59380e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.004000938982530e-01 -1.004000938966477e-01 1.60530e-12 2.58384e-11 2 -1.860871785897598e-01 -1.860871786031889e-01 1.34292e-11 4.27650e-11 3 -1.929990200628900e-01 -1.929990200626487e-01 2.41335e-13 5.50029e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.119895408909074e-01 -1.119895408898678e-01 1.03961e-12 1.93680e-11 2 -8.153390520133817e-02 -8.153390520221070e-02 8.72524e-13 2.19076e-11 3 -7.050565476961770e-02 -7.050565476964384e-02 2.61319e-14 1.73385e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.246509425087173e-01 -1.246509425093882e-01 6.70963e-13 5.10808e-12 2 -5.794679161387318e-02 -5.794679161652043e-02 2.64725e-12 9.42855e-12 3 -1.012843378342611e-01 -1.012843378377771e-01 3.51597e-12 1.37581e-11 ----------------------------------------------------------------------------------------------------- * 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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 4.92629e-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. MONOATOMIC STRUCTURE -- Species = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 5.828573602513247e-01 5.828573602501980e-01 1.12677e-12 4.55737e-11 2 6.757570081075935e-01 6.757570081203986e-01 1.28051e-11 2.48464e-10 3 6.114248614564008e-01 6.114248614696246e-01 1.32238e-11 3.41348e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.922657400501794e-01 -4.922657400581047e-01 7.92527e-12 2.45537e-10 2 -1.427689146845830e-01 -1.427689146986091e-01 1.40261e-11 7.88385e-11 3 5.596350122634430e-01 5.596350122587926e-01 4.65039e-12 2.77204e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -5.335374707586441e-01 -5.335374707763517e-01 1.77076e-11 4.18533e-11 2 9.669689509828990e-01 9.669689509965188e-01 1.36198e-11 4.08216e-10 3 -3.878491564286711e-01 -3.878491564654980e-01 3.68269e-11 2.52174e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 1.273284999843667e+00 1.273284999846051e+00 2.38431e-12 6.15361e-11 2 -2.128282046204104e-01 -2.128282046146204e-01 5.78998e-12 6.41245e-11 3 -1.852881549187343e-01 -1.852881548846591e-01 3.40752e-11 1.00578e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.601319844171038e-02 -2.601319844880863e-02 7.09825e-12 7.23667e-11 2 5.806641104781298e-01 5.806641104795918e-01 1.46194e-12 1.02725e-10 3 6.718284943580235e-01 6.718284943539657e-01 4.05775e-12 8.54983e-12 ----------------------------------------------------------------------------------------------------- 6 V 1 -5.062861904170732e-01 -5.062861904099969e-01 7.07634e-12 8.68220e-11 2 -2.298819413682481e-01 -2.298819413784612e-01 1.02131e-11 2.18382e-10 3 6.857700934944564e-01 6.857700934973143e-01 2.85794e-12 1.45870e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -6.445166218984250e-01 -6.445166218999780e-01 1.55309e-12 1.08670e-10 2 6.271808511039612e-01 6.271808511190055e-01 1.50443e-11 5.78659e-11 3 -1.962819585913735e-01 -1.962819586043285e-01 1.29550e-11 4.45563e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 4.262657564383178e-01 4.262657564678640e-01 2.95462e-11 1.79815e-10 2 -5.511848244018470e-01 -5.511848244149781e-01 1.31311e-11 1.44885e-10 3 -7.453122710994264e-01 -7.453122711008959e-01 1.46949e-12 2.74103e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 6.022821374282507e-01 6.022821374175776e-01 1.06730e-11 1.44933e-10 2 -6.576772644978976e-03 -6.576772644246024e-03 7.32953e-13 4.74642e-11 3 7.955938117160368e-01 7.955938117306363e-01 1.45994e-11 1.24069e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -3.911588543235374e-02 -3.911588545419931e-02 2.18456e-11 8.95741e-11 2 -6.501178067189129e-01 -6.501178067137040e-01 5.20894e-12 7.54837e-11 3 6.498698360497780e-01 6.498698360561348e-01 6.35680e-12 6.85711e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.032000727366596e+00 -1.032000727373918e+00 7.32236e-12 2.32545e-10 2 -1.910931262199810e-01 -1.910931262089389e-01 1.10421e-11 6.87138e-10 3 -1.952465035875752e-01 -1.952465035599915e-01 2.75837e-11 1.16448e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 4.268334402396185e-01 4.268334402487312e-01 9.11266e-12 4.07896e-11 2 -5.685241509813120e-01 -5.685241509823576e-01 1.04561e-12 2.72327e-11 3 -4.163543865580445e-01 -4.163543865716942e-01 1.36497e-11 3.90198e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -1.115158318439712e-01 -1.115158319110031e-01 6.70319e-11 1.29339e-10 2 3.223486301361471e-01 3.223486301183751e-01 1.77720e-11 1.14574e-10 3 6.307546478521150e-02 6.307546481113736e-02 2.59259e-11 2.62505e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -6.161127972393083e-01 -6.161127972397823e-01 4.73954e-13 3.35408e-10 2 -5.027823925748842e-01 -5.027823925416173e-01 3.32669e-11 1.10560e-10 3 5.790984550031273e-01 5.790984550079210e-01 4.79372e-12 9.02067e-12 ----------------------------------------------------------------------------------------------------- 15 V 1 3.444856058294165e-01 3.444856058738655e-01 4.44490e-11 3.60842e-11 2 -8.343394077453231e-02 -8.343394079560287e-02 2.10706e-11 5.36345e-11 3 -7.043617465610561e-01 -7.043617465210774e-01 3.99787e-11 6.32031e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 5.898742195122045e-01 5.898742195120164e-01 1.88183e-13 2.98737e-11 2 -2.886904240178756e-01 -2.886904240615309e-01 4.36554e-11 2.22658e-10 3 -4.630873858872272e-01 -4.630873858753524e-01 1.18748e-11 1.98273e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 7.703718244547334e-01 7.703718244455768e-01 9.15656e-12 1.08719e-10 2 8.362094473755284e-01 8.362094473977987e-01 2.22703e-11 4.62680e-10 3 -3.824157571723004e-02 -3.824157571401619e-02 3.21385e-12 1.88995e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 -4.969299097386941e-01 -4.969299097379409e-01 7.53175e-13 1.34264e-10 2 -5.186194383311574e-01 -5.186194383356169e-01 4.45943e-12 8.40396e-10 * 3 2.893134499909353e-01 2.893134499898512e-01 1.08408e-12 5.81790e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.842460173428603e-01 -1.842460173498131e-01 6.95277e-12 1.85713e-12 2 6.280022355046757e-01 6.280022355058019e-01 1.12621e-12 5.61508e-10 3 -6.583117198149477e-01 -6.583117197838068e-01 3.11410e-11 1.54013e-09 * ----------------------------------------------------------------------------------------------------- 20 V 1 7.315359029246203e-01 7.315359029239377e-01 6.82676e-13 3.38306e-10 2 -1.899796915449962e-01 -1.899796915565608e-01 1.15646e-11 3.95823e-11 3 -6.569871307260667e-01 -6.569871307274605e-01 1.39377e-12 1.42071e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 2.968416313092772e-01 2.968416313092935e-01 1.63203e-14 2.94343e-10 2 -1.603124819352316e-02 -1.603124818907440e-02 4.44876e-12 1.10691e-10 3 4.370550567994960e-01 4.370550567740957e-01 2.54003e-11 1.38645e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 6.077533656049136e-02 6.077533658983338e-02 2.93420e-11 1.25937e-10 2 -2.188273167883278e-01 -2.188273168148214e-01 2.64936e-11 6.49608e-11 3 -2.021687521391001e-01 -2.021687521717538e-01 3.26537e-11 2.00291e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -4.311972337602003e-01 -4.311972337657908e-01 5.59053e-12 5.82825e-11 2 2.442585999352048e-01 2.442585999368831e-01 1.67824e-12 1.82581e-10 3 -3.376403662059576e-01 -3.376403662118529e-01 5.89534e-12 1.10271e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 -3.034545404941277e-01 -3.034545405140390e-01 1.99113e-11 1.57237e-10 2 -1.873480382629380e-01 -1.873480382309957e-01 3.19423e-11 2.01156e-10 3 -2.798077192641133e-01 -2.798077193060558e-01 4.19425e-11 1.21161e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 2.521042309997786e-01 2.521042310183897e-01 1.86111e-11 2.00324e-10 2 -1.312163544616329e-01 -1.312163544589538e-01 2.67905e-12 1.37578e-10 3 5.769870263622256e-02 5.769870267250072e-02 3.62782e-11 1.37411e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 2.476054618442293e-01 2.476054618232575e-01 2.09718e-11 1.01199e-10 2 5.600773369098355e-02 5.600773371898952e-02 2.80060e-11 1.07334e-10 3 3.737466168327773e-01 3.737466168265619e-01 6.21536e-12 5.94162e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 -2.863114008904657e-02 -2.863114009775604e-02 8.70946e-12 3.76735e-10 2 -1.652610502159385e-01 -1.652610502274972e-01 1.15587e-11 3.54325e-10 3 -5.749757271684162e-01 -5.749757271803644e-01 1.19482e-11 1.89740e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 2.170470902791831e-01 2.170470902832889e-01 4.10583e-12 2.71169e-11 2 -4.473583418913429e-01 -4.473583418962759e-01 4.93300e-12 3.98044e-10 3 -2.402904116063551e-01 -2.402904116635267e-01 5.71716e-11 7.31286e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 -8.436642051053886e-01 -8.436642050829892e-01 2.23994e-11 3.00316e-10 2 7.061343509118752e-01 7.061343508453107e-01 6.65644e-11 6.67059e-11 3 8.025949042520673e-01 8.025949042610026e-01 8.93530e-12 3.76417e-11 ----------------------------------------------------------------------------------------------------- 30 V 1 -4.610293726669819e-01 -4.610293726710828e-01 4.10089e-12 1.26711e-10 2 -1.895333028835443e-01 -1.895333029045890e-01 2.10448e-11 1.45565e-10 3 2.051695093506433e-01 2.051695093554859e-01 4.84254e-12 7.35320e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.298518739908118e-01 -1.298518739580297e-01 3.27821e-11 1.11901e-09 * 2 3.822933616324580e-01 3.822933616841884e-01 5.17304e-11 2.28918e-10 3 2.604105232674914e-02 2.604105231915107e-02 7.59807e-12 1.43307e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 5.820375872126210e-02 5.820375871472746e-02 6.53464e-12 6.14724e-11 2 -5.337679982784901e-01 -5.337679982845812e-01 6.09113e-12 2.27177e-10 3 -5.257103550410732e-01 -5.257103550801118e-01 3.90386e-11 1.13160e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 6.28752e-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 = Al H V | a0 = 3.7764870881836634 | (Configuration in file "config-AlHV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.585421770002313e-01 9.585421770016275e-01 1.39622e-12 5.01229e-11 2 -2.747095346917849e-01 -2.747095347046263e-01 1.28413e-11 7.59596e-11 3 9.998235213026180e-01 9.998235212931934e-01 9.42457e-12 5.18277e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 5.531245072643002e-01 5.531245072803130e-01 1.60129e-11 3.85632e-10 2 -7.569845413153228e-02 -7.569845413777627e-02 6.24399e-12 1.48457e-11 3 9.900128385126163e-01 9.900128385244729e-01 1.18565e-11 2.67551e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -1.473246547072355e+00 -1.473246547062697e+00 9.65827e-12 2.97141e-10 2 1.274850570006637e+00 1.274850569987885e+00 1.87528e-11 1.16428e-09 * 3 -6.946293718658845e-01 -6.946293718805359e-01 1.46514e-11 4.35650e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 6.964013911503550e-01 6.964013911280506e-01 2.23045e-11 2.16170e-11 2 2.744873740919881e-02 2.744873741755131e-02 8.35251e-12 7.91858e-11 3 1.246902039119983e+00 1.246902039126665e+00 6.68177e-12 1.17543e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -5.884018023301558e-01 -5.884018023567392e-01 2.65834e-11 7.86121e-11 2 -2.729437702873345e-01 -2.729437702759919e-01 1.13426e-11 1.89649e-10 3 -1.464389483963658e+00 -1.464389483964943e+00 1.28497e-12 2.88620e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 3.425881292215031e+00 3.425881292239340e+00 2.43090e-11 8.79230e-11 2 1.264671455481566e+00 1.264671455524114e+00 4.25482e-11 1.60690e-10 3 -4.698294753594417e+00 -4.698294753553697e+00 4.07194e-11 2.65660e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.046803387462518e+00 5.046803387460960e+00 1.55786e-12 5.87663e-11 2 -4.998213570095754e+00 -4.998213570074718e+00 2.10356e-11 5.92166e-11 3 -9.410936474895192e-01 -9.410936474692450e-01 2.02742e-11 2.75981e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -6.356148425495213e+00 -6.356148425456368e+00 3.88454e-11 2.44428e-10 2 5.025546891775266e+00 5.025546891755926e+00 1.93401e-11 1.75512e-10 3 2.652772261660837e+00 2.652772261680060e+00 1.92233e-11 1.16265e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.890672966913635e-01 3.890672966793504e-01 1.20131e-11 2.76146e-09 * 2 -5.117491043684886e+00 -5.117491043691970e+00 7.08411e-12 3.17852e-11 3 -3.942620056145917e+00 -3.942620056142351e+00 3.56604e-12 8.69043e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.545703321770690e+00 -1.545703321773229e+00 2.53908e-12 7.23930e-11 2 -9.446821070474075e-01 -9.446821070417893e-01 5.61817e-12 5.91722e-11 3 1.049234582243925e+00 1.049234582254183e+00 1.02582e-11 9.48233e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 5.145976052407616e+00 5.145976052431351e+00 2.37348e-11 2.46605e-10 2 -1.147333427972308e+00 -1.147333427972341e+00 3.24185e-14 1.62028e-10 3 -3.990576359947207e+00 -3.990576359990196e+00 4.29892e-11 3.05543e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 -3.545476433631530e-02 -3.545476431025506e-02 2.60602e-11 4.30561e-11 2 5.694006024816277e+00 5.694006024797113e+00 1.91642e-11 6.52278e-11 3 3.441064364943855e+00 3.441064364959136e+00 1.52811e-11 1.56588e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 6.440930403015858e-01 6.440930403419497e-01 4.03639e-11 5.69092e-10 2 -1.057782917248803e+00 -1.057782917240377e+00 8.42615e-12 5.41169e-11 3 1.174880796208953e+00 1.174880796212394e+00 3.44103e-12 5.99329e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 9.980794974337069e-02 9.980794974172780e-02 1.64289e-12 1.23641e-10 2 -5.870121725661719e-01 -5.870121725602003e-01 5.97156e-12 3.12164e-11 3 5.944864223770219e-01 5.944864223798605e-01 2.83862e-12 3.56797e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -1.171174260669769e+00 -1.171174260670353e+00 5.83977e-13 2.31269e-10 2 1.591631758154660e+00 1.591631758190785e+00 3.61251e-11 1.53372e-10 3 -3.374374164651254e-01 -3.374374165538959e-01 8.87705e-11 3.06980e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 3.730162893938203e-01 3.730162893971416e-01 3.32134e-12 3.90808e-11 2 -5.627540217210557e-01 -5.627540217162701e-01 4.78562e-12 8.36185e-10 3 1.033632434503048e+00 1.033632434522013e+00 1.89651e-11 1.22786e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 -3.513036029690911e-02 -3.513036029128946e-02 5.61965e-12 9.73385e-11 2 3.404065663711845e-02 3.404065661721102e-02 1.99074e-11 1.07305e-10 3 1.726108496890908e-01 1.726108496799977e-01 9.09317e-12 5.05036e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -9.167171707223768e-01 -9.167171704945484e-01 2.27828e-10 5.24082e-10 2 2.501686097537807e+00 2.501686097557990e+00 2.01830e-11 4.96129e-10 3 1.729423776963701e+00 1.729423777039267e+00 7.55660e-11 3.77214e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -5.276016206247819e-01 -5.276016206371293e-01 1.23475e-11 3.56970e-11 2 1.073335736505578e+00 1.073335736498807e+00 6.77103e-12 5.34766e-11 3 -1.791491965402233e+00 -1.791491965410608e+00 8.37419e-12 2.01022e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -8.558784162701043e-01 -8.558784162618913e-01 8.21299e-12 5.50932e-10 2 -1.292035683532752e+00 -1.292035683520352e+00 1.24005e-11 4.31370e-11 3 -4.404036736714788e-01 -4.404036735722816e-01 9.91972e-11 2.93956e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -4.865009429665868e-01 -4.865009429292656e-01 3.73212e-11 3.02434e-10 2 -1.877767290005908e+00 -1.877767289983467e+00 2.24412e-11 1.14213e-10 3 2.034062702921310e+00 2.034062702979607e+00 5.82969e-11 3.29236e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.255688508757625e+00 -1.255688508776814e+00 1.91889e-11 8.29063e-11 2 6.285878162293811e+00 6.285878162269337e+00 2.44738e-11 4.98563e-10 3 -2.666135812675968e+00 -2.666135812577529e+00 9.84390e-11 1.17458e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.700029195355541e-01 2.700029195233111e-01 1.22430e-11 1.17361e-10 2 -4.530247082420995e+00 -4.530247082377961e+00 4.30340e-11 5.28369e-10 3 4.772249969282205e+00 4.772249969237394e+00 4.48113e-11 2.01416e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 7.401123352960991e-01 7.401123353163840e-01 2.02849e-11 1.35285e-10 2 3.689908416091375e-01 3.689908416132159e-01 4.07840e-12 9.73139e-11 3 -8.069375855510736e-01 -8.069375855460879e-01 4.98579e-12 8.31962e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -2.979414158005484e+00 -2.979414157999202e+00 6.28164e-12 2.82439e-10 2 -3.549770937628876e-01 -3.549770937508083e-01 1.20793e-11 3.54831e-09 * 3 2.560626407732999e+00 2.560626407716069e+00 1.69305e-11 6.62501e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.076003341642006e+00 1.076003341670548e+00 2.85421e-11 1.94492e-10 2 2.259988504937902e-01 2.259988504797013e-01 1.40890e-11 4.19551e-09 * 3 8.555574350340138e-01 8.555574350417677e-01 7.75391e-12 1.37671e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.435141301266473e+00 1.435141301280657e+00 1.41835e-11 2.74121e-10 2 1.644779117470000e+00 1.644779117409792e+00 6.02076e-11 2.09692e-11 3 -3.623373076802761e-01 -3.623373076628724e-01 1.74037e-11 3.45150e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.523972410740920e-01 -1.523972410650614e-01 9.03061e-12 4.97682e-12 2 -4.118413719029110e-01 -4.118413718907236e-01 1.21874e-11 1.23895e-10 3 -1.123701875818521e-01 -1.123701875736599e-01 8.19217e-12 9.39771e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 5.981827048859905e-01 5.981827049307913e-01 4.48008e-11 2.48933e-10 2 -4.761424014531104e-01 -4.761424014741826e-01 2.10723e-11 3.96535e-10 3 -9.543657441276233e-02 -9.543657434647740e-02 6.62849e-11 1.68915e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.350036610098414e+00 -1.350036610098509e+00 9.45910e-14 4.79199e-11 2 -1.668168067519474e+00 -1.668168067477341e+00 4.21327e-11 5.09916e-09 * 3 -1.920771536610739e-01 -1.920771536512316e-01 9.84224e-12 4.78259e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.544847548362054e+00 -1.544847548365075e+00 3.02092e-12 1.61960e-09 * 2 -4.231606336162929e-01 -4.231606336206910e-01 4.39804e-12 9.98449e-11 3 -2.117736519352952e+00 -2.117736519299751e+00 5.32014e-11 2.21870e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.778142874033862e-01 -1.778142873456367e-01 5.77496e-11 1.45006e-10 2 -9.399042565294766e-01 -9.399042563764310e-01 1.53046e-10 2.31151e-10 3 -6.533725330347822e-01 -6.533725330358819e-01 1.09979e-12 3.18993e-11 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 7.35028e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.96250e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.96250e-08 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.