!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoShimLee_2011_AlH__MO_127847080751_000 Supported species : Al H 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 3.436525746053994e-01 3.436525746200612e-01 1.46618e-11 2.72172e-10 2 -2.618081507852091e-02 -2.618081507808517e-02 4.35738e-13 9.50593e-10 3 3.437083134925049e-02 3.437083134805765e-02 1.19284e-12 2.33278e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099590813488e-01 -8.101099590955009e-01 1.41521e-11 1.13559e-10 2 8.600116026267617e-01 8.600116026447978e-01 1.80361e-11 4.61208e-11 3 3.127577464726055e-01 3.127577465427037e-01 7.00982e-11 2.23214e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242114061981735e-02 -8.242114060006737e-02 1.97500e-11 2.68878e-10 2 -4.844090243496015e-02 -4.844090240817615e-02 2.67840e-11 8.70741e-11 3 -2.547485528195787e-01 -2.547485528628770e-01 4.32983e-11 2.36605e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906947512660e-01 4.983906947514238e-01 1.57818e-13 4.69618e-11 2 2.408671997405641e-01 2.408671997463950e-01 5.83086e-12 1.65424e-09 * 3 3.779437463804641e-01 3.779437463808584e-01 3.94351e-13 2.15945e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111280265837e-01 7.931111280579708e-01 3.13871e-11 2.24315e-10 2 -3.817072211809200e-01 -3.817072211820786e-01 1.15857e-12 2.53990e-10 3 2.806999086278836e-01 2.806999086330321e-01 5.14844e-12 1.19469e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254876447134e-01 -3.438254876425049e-01 2.20846e-12 8.55860e-10 2 2.501152827033647e-01 2.501152827052728e-01 1.90808e-12 2.11686e-10 3 3.380287633338577e-01 3.380287633505658e-01 1.67081e-11 5.80174e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681065907331e-01 2.574681065902657e-01 4.67404e-13 2.28135e-10 2 -1.219046706996680e+00 -1.219046707016849e+00 2.01688e-11 8.06317e-11 3 -1.651118803304128e+00 -1.651118803304405e+00 2.76668e-13 7.66149e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784357002975e-01 -7.221784357159067e-01 1.56092e-11 4.40849e-10 2 -4.748263374297216e-01 -4.748263374464478e-01 1.67262e-11 1.66309e-10 3 -7.562197753441945e-01 -7.562197753191483e-01 2.50462e-11 3.96745e-09 * ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288840174050931e-02 4.288840175399298e-02 1.34837e-11 9.94969e-11 2 -1.188167790441722e+00 -1.188167790447571e+00 5.84932e-12 2.66447e-10 3 -1.184618242636880e+00 -1.184618242593128e+00 4.37519e-11 2.56485e-09 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641707685102e-01 -5.398641707749551e-01 6.44484e-12 1.01828e-10 2 4.980765710692318e-01 4.980765710824224e-01 1.31906e-11 4.80070e-11 3 -7.222686397394984e-01 -7.222686397226429e-01 1.68555e-11 2.18668e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572752700854276e-01 -3.572752700486796e-01 3.67480e-11 6.74222e-09 * 2 -8.581020300776895e-01 -8.581020301491578e-01 7.14683e-11 1.64001e-10 3 7.845981449041136e-01 7.845981448932466e-01 1.08670e-11 1.01895e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596029661237513e-02 2.596029663398131e-02 2.16062e-11 8.63377e-11 2 1.245097686634211e+00 1.245097686657904e+00 2.36928e-11 1.48037e-10 3 7.763446033314431e-01 7.763446033292889e-01 2.15417e-12 2.13687e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342238993761e-01 -5.365342239044649e-01 5.08882e-12 5.16751e-10 2 -1.200162083219265e+00 -1.200162083263911e+00 4.46461e-11 3.35405e-10 3 -1.957550038952643e+00 -1.957550039000880e+00 4.82370e-11 1.48174e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988771775244302e-02 8.988771777050383e-02 1.80608e-11 6.16644e-11 2 4.855436395468012e-01 4.855436395497733e-01 2.97212e-12 1.69540e-09 * 3 -1.387144849518873e-01 -1.387144849670935e-01 1.52061e-11 1.03444e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451021323440e+00 1.761451021312014e+00 1.14253e-11 1.93226e-09 * 2 -6.436068896148576e-01 -6.436068896171900e-01 2.33247e-12 7.45214e-11 3 7.520277681862441e-01 7.520277682055587e-01 1.93147e-11 1.85759e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494602449105e-01 5.978494602367805e-01 8.12994e-12 5.32123e-10 2 1.336599610522835e+00 1.336599610558668e+00 3.58336e-11 7.12206e-11 3 8.753613139233267e-01 8.753613139110721e-01 1.22546e-11 3.11787e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924798408969e-01 4.232924798402634e-01 6.33549e-13 8.82455e-11 2 3.604714331774118e-01 3.604714331654123e-01 1.19995e-11 6.27105e-10 3 -9.557914656639482e-02 -9.557914656334858e-02 3.04624e-12 6.96525e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839655319094e-01 -5.049839655169491e-01 1.49603e-11 2.01037e-10 2 4.028593696029533e-01 4.028593696976925e-01 9.47392e-11 8.41875e-11 3 1.019487414763786e+00 1.019487414740844e+00 2.29414e-11 1.34387e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143836465071e-01 2.575143836339431e-01 1.25640e-11 1.73011e-10 2 3.794699090110091e-01 3.794699089960381e-01 1.49711e-11 7.38299e-11 3 -4.713116948947372e-01 -4.713116949013943e-01 6.65706e-12 3.46188e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913754819902e-01 4.062913754677468e-01 1.42434e-11 9.02727e-11 2 3.113003898133428e-01 3.113003898059662e-01 7.37654e-12 2.19399e-10 3 -4.575010999646066e-01 -4.575010999537850e-01 1.08217e-11 5.21788e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288130396523e-01 -9.520288130121189e-01 2.75333e-11 9.29409e-11 2 4.430034503050177e-02 4.430034499771474e-02 3.27870e-11 8.27640e-11 3 8.201315141904368e-01 8.201315141705613e-01 1.98755e-11 1.10437e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278811734217e-01 2.873278811635476e-01 9.87410e-12 5.32383e-11 2 1.511178788531233e+00 1.511178788547317e+00 1.60834e-11 4.62964e-09 * 3 1.447152346797175e+00 1.447152346814922e+00 1.77478e-11 5.71785e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440561144430e-01 -3.449440561093688e-01 5.07422e-12 1.90148e-10 2 3.006117658495272e-01 3.006117658478875e-01 1.63974e-12 2.79895e-11 3 -3.734060485172023e-01 -3.734060485528246e-01 3.56223e-11 4.24555e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371211749089e-02 7.546371210629921e-02 1.11917e-11 6.16466e-10 2 -5.937149444903067e-04 -5.937149510426076e-04 6.55230e-12 2.94156e-10 3 -6.192852711815749e-01 -6.192852711545260e-01 2.70489e-11 1.43290e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449694897392e-01 -3.619449694479492e-01 4.17900e-11 4.05381e-10 2 -8.543636622227352e-01 -8.543636621372672e-01 8.54680e-11 2.16403e-10 3 2.198724198505022e-01 2.198724198530821e-01 2.57991e-12 4.07163e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059673430669e-01 -4.995059674014090e-01 5.83421e-11 2.01891e-10 2 1.019971295952787e+00 1.019971295778855e+00 1.73932e-10 5.35009e-09 * 3 -7.917960613133820e-01 -7.917960613335305e-01 2.01485e-11 4.64442e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695347027152682e-01 5.695347027444031e-01 2.91349e-11 1.10267e-09 2 -2.394436838831158e+00 -2.394436838833696e+00 2.53797e-12 1.17079e-10 3 7.839688804625488e-01 7.839688803899783e-01 7.25705e-11 1.93495e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233388541847e-01 -5.446233388663831e-01 1.21985e-11 1.21464e-09 2 6.944339886939939e-01 6.944339886904970e-01 3.49687e-12 9.75043e-11 3 -2.318279271775982e-01 -2.318279271628616e-01 1.47366e-11 1.72858e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440918894545935e-01 -2.440918894645557e-01 9.96223e-12 2.14612e-10 2 -7.057628918623891e-01 -7.057628918487651e-01 1.36240e-11 4.56082e-10 3 6.755892012114268e-01 6.755892011475160e-01 6.39109e-11 1.71679e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998226286272508e-02 -7.998226283996610e-02 2.27590e-11 1.04904e-10 2 6.365059917570112e-01 6.365059917690905e-01 1.20793e-11 1.73992e-10 3 -3.994794033000021e-01 -3.994794033328314e-01 3.28294e-11 2.89328e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196129541827133e-02 -7.196129540727787e-02 1.09935e-11 1.45875e-10 2 -9.584853509163018e-01 -9.584853508864941e-01 2.98077e-11 2.25689e-10 3 4.908346188820379e-01 4.908346189224010e-01 4.03631e-11 5.40046e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913092848410e-01 5.661913093759804e-01 9.11394e-11 1.38178e-09 2 3.764683649878702e-01 3.764683649687394e-01 1.91308e-11 1.55595e-09 * 3 1.162559679972061e-01 1.162559679819638e-01 1.52423e-11 1.08165e-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 = ----------------------- = 1.10361e-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 5.569701078523637e-02 5.569701078896577e-02 3.72940e-12 1.84936e-11 2 4.673049726845229e-02 4.673049727313965e-02 4.68735e-12 6.18057e-11 3 7.269661186115815e-02 7.269661186049271e-02 6.65440e-13 2.90263e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -3.591351651415757e-01 -3.591351651417833e-01 2.07667e-13 2.63443e-10 * 2 2.924647481671313e-01 2.924647481657937e-01 1.33765e-12 1.70885e-10 * 3 1.231142009605482e-01 1.231142009639032e-01 3.35498e-12 1.42655e-09 * ----------------------------------------------------------------------------------------------------- 3 H 1 -4.864503486846902e-02 -4.864503486964407e-02 1.17505e-12 2.55879e-11 2 8.680117129453443e-02 8.680117129968114e-02 5.14670e-12 3.41259e-11 3 -1.083344433935491e-01 -1.083344433949000e-01 1.35091e-12 3.74886e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.330895007405468e-01 1.330895007453828e-01 4.83599e-12 9.99789e-12 2 -1.770627618421880e-01 -1.770627618443920e-01 2.20407e-12 3.13021e-11 3 8.644546449540769e-02 8.644546451341935e-02 1.80117e-11 2.06005e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 3.272322824606641e-02 3.272322824652571e-02 4.59299e-13 4.52597e-11 2 7.829757898570422e-02 7.829757898251323e-02 3.19099e-12 2.60637e-10 * 3 2.124387434524240e-01 2.124387434514163e-01 1.00767e-12 2.23425e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.520835243193658e-01 -1.520835243200773e-01 7.11514e-13 2.08492e-11 2 -2.052882329886507e-01 -2.052882329873202e-01 1.33052e-12 3.33858e-11 3 2.570464165305985e-01 2.570464165283847e-01 2.21373e-12 1.58221e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -3.848593236206180e-01 -3.848593236273078e-01 6.68976e-12 4.41386e-11 2 5.525787630526355e-01 5.525787630579430e-01 5.30742e-12 6.84981e-11 3 -3.042905583329574e-01 -3.042905583356673e-01 2.70983e-12 1.38360e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 5.302166237673915e-01 5.302166237783523e-01 1.09608e-11 3.19696e-11 2 -4.041177715308624e-01 -4.041177715286825e-01 2.17987e-12 1.58819e-11 3 -9.999379171182557e-02 -9.999379171865252e-02 6.82696e-12 4.96213e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 3.574087172149896e-01 3.574087172136786e-01 1.31106e-12 1.00121e-10 2 -2.420155013208021e-01 -2.420155013118507e-01 8.95145e-12 7.18942e-11 3 -6.974704156050873e-03 -6.974704152370303e-03 3.68057e-12 1.61317e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 6.283357721147823e-02 6.283357721175187e-02 2.73642e-13 1.51353e-11 2 -5.310857209923894e-02 -5.310857210027459e-02 1.03564e-12 2.68234e-12 3 2.578825635165098e-01 2.578825635167130e-01 2.03171e-13 1.55751e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.073067119724210e-01 -1.073067119776823e-01 5.26122e-12 1.41355e-06 * 2 -1.917961256909143e-01 -1.917961256952768e-01 4.36259e-12 4.02844e-11 3 5.166157559439517e-02 5.166157559143626e-02 2.95891e-12 1.07460e-09 * ----------------------------------------------------------------------------------------------------- 12 H 1 9.816917253677250e-02 9.816917253970597e-02 2.93347e-12 3.55414e-11 2 -4.517243867629006e-02 -4.517243867422729e-02 2.06277e-12 1.14323e-11 3 -6.695578136237369e-02 -6.695578136327790e-02 9.04207e-13 6.74606e-12 ----------------------------------------------------------------------------------------------------- 13 H 1 3.363332868929629e-01 3.363332868938438e-01 8.80962e-13 3.68683e-12 2 2.567206197907678e-01 2.567206197900115e-01 7.56228e-13 1.21176e-10 3 1.707506415180478e-01 1.707506415190393e-01 9.91568e-13 7.44015e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -4.814723634278462e-01 -4.814723634276966e-01 1.49658e-13 3.90682e-11 2 -3.525363032309407e-01 -3.525363032315161e-01 5.75429e-13 2.54846e-12 3 2.577830796055942e-01 2.577830796047511e-01 8.43048e-13 4.79702e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.456485480230535e-02 -1.456485481092508e-02 8.61973e-12 9.44954e-12 2 1.636585219502244e-01 1.636585219480747e-01 2.14972e-12 1.24138e-11 3 2.481117963916586e-02 2.481117964712487e-02 7.95901e-12 2.34625e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 1.271101892438456e-01 1.271101892457214e-01 1.87583e-12 1.98139e-11 2 -8.092151527313894e-03 -8.092151527550969e-03 2.37074e-13 9.67971e-12 3 -3.335429336354246e-01 -3.335429336352947e-01 1.29952e-13 9.08729e-12 ----------------------------------------------------------------------------------------------------- 17 H 1 4.010704274861354e-02 4.010704274638525e-02 2.22829e-12 9.19184e-12 2 5.520068753822019e-01 5.520068753836488e-01 1.44684e-12 7.02183e-12 3 3.635402861563093e-01 3.635402861573740e-01 1.06465e-12 1.32452e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -6.140898077789921e-02 -6.140898077311419e-02 4.78503e-12 1.87203e-11 2 3.019693616828423e-01 3.019693616811452e-01 1.69714e-12 9.05986e-12 3 -2.176582617112924e-01 -2.176582617123511e-01 1.05871e-12 5.46459e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -9.887746641651590e-02 -9.887746641644325e-02 7.26502e-14 3.61852e-11 2 2.224621878406598e-01 2.224621878409548e-01 2.94931e-13 1.28652e-11 3 -4.019429875523067e-02 -4.019429875452942e-02 7.01252e-13 3.58792e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 2.079623108195951e-01 2.079623108195162e-01 7.88813e-14 1.72602e-11 2 -6.663194531262669e-01 -6.663194531312224e-01 4.95548e-12 4.36640e-12 3 -4.230063200361198e-01 -4.230063200356744e-01 4.45421e-13 7.28556e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 2.056360163259590e-01 2.056360163217988e-01 4.16028e-12 1.44021e-11 2 9.830001639111301e-02 9.830001639053260e-02 5.80411e-13 3.74636e-11 3 3.045036822529055e-01 3.045036822419684e-01 1.09370e-11 7.90755e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.310515703198639e-01 -2.310515703187668e-01 1.09704e-12 1.06443e-11 2 1.935299963114409e-01 1.935299963143326e-01 2.89169e-12 1.41411e-11 3 -5.071932849570760e-02 -5.071932848851431e-02 7.19329e-12 9.61909e-12 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.191668598125269e-01 -3.191668598137768e-01 1.24989e-12 3.23858e-11 2 1.808959875274765e-01 1.808959875250257e-01 2.45082e-12 8.17382e-12 3 -1.982243724914489e-01 -1.982243724934220e-01 1.97306e-12 8.12711e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 1.135269902713210e-01 1.135269902780941e-01 6.77304e-12 4.88865e-11 2 -2.081010592342756e-01 -2.081010592404923e-01 6.21675e-12 2.20548e-11 3 -1.243546837916488e-01 -1.243546837847097e-01 6.93906e-12 1.83239e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 3.376935116831554e-01 3.376935116843580e-01 1.20259e-12 4.33587e-11 2 2.993876507460603e-01 2.993876507381392e-01 7.92105e-12 1.05405e-11 3 1.869928153880112e-01 1.869928153874530e-01 5.58276e-13 7.65712e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.707578092665882e-02 -9.707578092978240e-02 3.12358e-12 2.03053e-10 * 2 -2.254437905215718e-01 -2.254437905216144e-01 4.26326e-14 2.28927e-10 * 3 1.525690612844971e-01 1.525690612834908e-01 1.00633e-12 8.70679e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.186797892189980e-01 -2.186797892187632e-01 2.34812e-13 4.37463e-11 2 1.670694158424994e-01 1.670694158437624e-01 1.26305e-12 2.63167e-11 3 -1.812510792542202e-01 -1.812510792626005e-01 8.38032e-12 3.32186e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.135554596148696e-01 1.135554596160740e-01 1.20444e-12 4.70607e-12 2 -1.692409002872265e-01 -1.692409002878884e-01 6.61970e-13 7.40895e-11 3 -1.256764185238713e-01 -1.256764185255690e-01 1.69775e-12 1.18018e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 1.593053475684729e-01 1.593053475710369e-01 2.56400e-12 1.91724e-11 2 -2.190104682030613e-01 -2.190104681989286e-01 4.13269e-12 1.77462e-11 3 1.237296496698671e-01 1.237296496453937e-01 2.44734e-11 9.70225e-10 * ----------------------------------------------------------------------------------------------------- 30 H 1 -1.004000888139492e-01 -1.004000888133449e-01 6.04350e-13 2.52328e-11 2 -1.860871810333390e-01 -1.860871810333254e-01 1.35447e-14 1.24357e-11 3 -1.929990088993536e-01 -1.929990088979373e-01 1.41626e-12 3.34276e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.119895408738326e-01 -1.119895408779009e-01 4.06836e-12 9.12879e-11 2 -8.153388881758974e-02 -8.153388881733187e-02 2.57877e-13 2.10669e-11 3 -7.050565227092763e-02 -7.050565226831071e-02 2.61692e-12 1.52666e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.246509303584311e-01 -1.246509303600972e-01 1.66604e-12 3.92077e-12 2 -5.794679210321236e-02 -5.794679210579676e-02 2.58440e-12 1.34408e-11 3 -1.012843351034372e-01 -1.012843351028117e-01 6.25500e-13 1.98344e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 5.91817e-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 | a0 = 3.5849356512893786 | (Configuration in file "config-AlH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -6.024567036902125e-01 -6.024567036836983e-01 6.51423e-12 8.23892e-11 2 8.644566367045720e-01 8.644566367080727e-01 3.50076e-12 1.09679e-11 3 7.051788449111804e-01 7.051788449079217e-01 3.25873e-12 1.28848e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 9.392593684066257e-02 9.392593685023719e-02 9.57462e-12 7.65912e-10 2 7.499857211346882e-01 7.499857211358395e-01 1.15130e-12 1.02413e-09 * 3 2.998575140299886e-01 2.998575140186250e-01 1.13636e-11 5.55096e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.457688087309017e-01 -4.457688086987857e-01 3.21160e-11 6.05278e-10 2 8.717118051221830e-01 8.717118051036187e-01 1.85644e-11 3.75698e-11 3 8.223312483382619e-01 8.223312483689826e-01 3.07208e-11 3.37025e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.076547134869846e+00 1.076547134878688e+00 8.84137e-12 1.08824e-10 2 7.934130809425977e-01 7.934130809397546e-01 2.84306e-12 4.08393e-11 3 -2.511377382902285e+00 -2.511377382880114e+00 2.21712e-11 1.94416e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 5.465680774593784e-01 5.465680774824866e-01 2.31082e-11 1.38616e-10 2 3.881300210308189e-01 3.881300210515193e-01 2.07004e-11 1.17724e-10 3 9.389772503968468e-01 9.389772503755024e-01 2.13444e-11 1.15597e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.014296518234391e+00 -1.014296518231251e+00 3.14060e-12 3.20790e-11 2 2.233873302178881e-01 2.233873302184183e-01 5.30131e-13 8.70542e-11 3 5.132565099783626e-01 5.132565099810743e-01 2.71172e-12 2.03751e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.512435835007002e+00 -1.512435835003638e+00 3.36420e-12 1.15805e-10 2 1.723359895689496e+00 1.723359895719128e+00 2.96323e-11 2.04182e-10 3 -1.463897519093181e-01 -1.463897519046256e-01 4.69250e-12 2.40444e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 4.139663029940063e-02 4.139663030214824e-02 2.74761e-12 7.24303e-11 2 -3.019887815405387e+00 -3.019887815410261e+00 4.87432e-12 9.76077e-10 * 3 1.298057913896066e+00 1.298057913821489e+00 7.45772e-11 4.47763e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.496317487017276e-01 3.496317487257477e-01 2.40201e-11 3.40404e-10 2 -9.278127280622568e-01 -9.278127280816206e-01 1.93638e-11 2.17949e-10 3 -4.030559396164863e-01 -4.030559396090442e-01 7.44216e-12 1.13260e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 5.784784921850942e-01 5.784784921617974e-01 2.32968e-11 9.83129e-11 2 5.053154810532262e-01 5.053154810469798e-01 6.24645e-12 2.23657e-10 3 -2.230869154597968e+00 -2.230869154590520e+00 7.44738e-12 5.30647e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 3.604094251885899e-01 3.604094251950302e-01 6.44029e-12 2.29303e-10 2 5.982026935113361e-01 5.982026935611353e-01 4.97992e-11 1.53032e-10 3 -7.273235158616116e-01 -7.273235158720238e-01 1.04122e-11 4.93064e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -8.204194982553222e-01 -8.204194982604798e-01 5.15754e-12 6.55898e-11 2 -3.549649492218136e-01 -3.549649492419548e-01 2.01412e-11 1.87649e-10 3 2.664140618568190e+00 2.664140618561095e+00 7.09566e-12 6.63887e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.356028554468924e+00 1.356028554474826e+00 5.90150e-12 2.01332e-11 2 8.082571859041533e-01 8.082571859084221e-01 4.26881e-12 3.67732e-10 3 -1.173011278867847e+00 -1.173011278840145e+00 2.77025e-11 1.53352e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.095574027243487e+00 -1.095574027234293e+00 9.19442e-12 1.12529e-10 2 -5.121670879131873e-01 -5.121670879093103e-01 3.87701e-12 2.82537e-10 3 4.768044172676023e-01 4.768044172844596e-01 1.68573e-11 1.29443e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -6.223512764436760e-01 -6.223512764428516e-01 8.24452e-13 4.31769e-11 2 3.143109897003861e-01 3.143109897199029e-01 1.95168e-11 4.92604e-11 3 1.146549978224292e+00 1.146549978239151e+00 1.48590e-11 1.11239e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.285425319609653e-01 7.285425319279496e-01 3.30157e-11 4.08346e-10 2 5.789200605349173e-01 5.789200605536129e-01 1.86956e-11 4.60755e-11 3 3.225606428108117e-01 3.225606428227057e-01 1.18940e-11 5.90149e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 1.235969746351597e+00 1.235969746355935e+00 4.33786e-12 4.17426e-11 2 -1.950376602219667e+00 -1.950376602214969e+00 4.69735e-12 1.49927e-09 * 3 2.036384874880025e+00 2.036384874893278e+00 1.32534e-11 2.78867e-09 * ----------------------------------------------------------------------------------------------------- 18 H 1 -5.461673703008282e-01 -5.461673702900959e-01 1.07323e-11 6.95488e-11 2 -1.618383815560477e-01 -1.618383815622938e-01 6.24614e-12 4.18218e-11 3 -6.958225630985319e-02 -6.958225631197815e-02 2.12495e-12 8.97945e-10 * ----------------------------------------------------------------------------------------------------- 19 H 1 -3.587206386860878e-01 -3.587206386741641e-01 1.19237e-11 4.97470e-11 2 7.718229412333126e-01 7.718229412376304e-01 4.31777e-12 2.14347e-11 3 3.741621795901600e-01 3.741621795825993e-01 7.56067e-12 3.22550e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.168930930144945e+00 1.168930930140412e+00 4.53282e-12 6.21263e-11 2 1.047124024689231e+00 1.047124024695006e+00 5.77560e-12 4.57270e-11 3 -7.563584066843606e-01 -7.563584066973107e-01 1.29501e-11 5.65781e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 7.397743635268386e-01 7.397743635185705e-01 8.26805e-12 6.01145e-11 2 1.093377681474547e+00 1.093377681480776e+00 6.22857e-12 2.52287e-11 3 -1.924801002133154e-01 -1.924801002145591e-01 1.24364e-12 8.22181e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.640343173711309e-01 5.640343173823600e-01 1.12291e-11 1.78864e-10 2 -2.221765069372266e+00 -2.221765069385629e+00 1.33631e-11 1.95342e-10 3 -1.094847806056860e+00 -1.094847805909485e+00 1.47375e-10 4.11030e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -5.363986091593103e-01 -5.363986091476495e-01 1.16608e-11 6.28579e-10 2 8.944170058469048e-01 8.944170058370328e-01 9.87199e-12 1.16275e-10 3 -4.011542449047356e-01 -4.011542448829233e-01 2.18123e-11 8.76735e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -9.663046790037763e-01 -9.663046790468138e-01 4.30376e-11 5.32522e-10 2 -1.375895679431118e+00 -1.375895679424480e+00 6.63802e-12 8.98335e-11 3 -6.421426724384052e-01 -6.421426724388000e-01 3.94795e-13 4.71581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.223026933626903e-01 -3.223026933847042e-01 2.20139e-11 1.36755e-09 * 2 -1.979627635546674e-01 -1.979627635662944e-01 1.16269e-11 9.28680e-11 3 -5.937416983634606e-01 -5.937416983957323e-01 3.22717e-11 1.14514e-09 * ----------------------------------------------------------------------------------------------------- 26 H 1 8.818557265404605e-01 8.818557265419740e-01 1.51346e-12 2.32942e-10 2 -2.612914443262285e-01 -2.612914443351405e-01 8.91204e-12 4.10025e-11 3 -5.465274112755513e-01 -5.465274112650190e-01 1.05322e-11 4.49482e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.068406173969380e+00 1.068406173975051e+00 5.67058e-12 8.54448e-11 2 -6.115840914837747e-01 -6.115840914752595e-01 8.51519e-12 8.44860e-11 3 -1.093723696521908e-01 -1.093723696374145e-01 1.47762e-11 5.09516e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.092072787906378e-01 1.092072787736144e-01 1.70233e-11 1.11009e-10 2 -2.419303494512168e-01 -2.419303494571673e-01 5.95043e-12 1.39519e-10 3 9.610752543987824e-02 9.610752539456550e-02 4.53127e-11 9.30553e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.363184779748285e+00 -2.363184779746430e+00 1.85585e-12 1.47212e-10 2 -1.462691588334472e+00 -1.462691588280706e+00 5.37657e-11 1.16437e-10 3 -7.262360503492867e-01 -7.262360503647300e-01 1.54433e-11 1.72320e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.131910361616846e+00 1.131910361597271e+00 1.95741e-11 5.97207e-11 2 1.004147492214325e+00 1.004147492201989e+00 1.23355e-11 7.77494e-11 3 -1.224742480783504e+00 -1.224742480786153e+00 2.64877e-12 7.08869e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 1.864576700280740e+00 1.864576700278050e+00 2.69007e-12 1.00864e-10 2 -1.493243432005409e+00 -1.493243431969205e+00 3.62035e-11 3.40761e-10 3 1.579700782151169e+00 1.579700782228306e+00 7.71372e-11 2.23444e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.689812692701193e+00 -2.689812692740817e+00 3.96243e-11 2.10751e-10 2 1.563071935332928e+00 1.563071935361443e+00 2.85150e-11 6.89679e-10 3 2.751422203042060e-01 2.751422202868082e-01 1.73978e-11 1.07635e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 4.71480e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.10361e-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 1.10361e-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.