!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.436525746200614e-01 1.46620e-11 2.72172e-10 2 -2.618081507852091e-02 -2.618081507808516e-02 4.35752e-13 9.50593e-10 3 3.437083134925049e-02 3.437083134805768e-02 1.19282e-12 2.33278e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099590813488e-01 -8.101099590955015e-01 1.41528e-11 1.13559e-10 2 8.600116026267617e-01 8.600116026447987e-01 1.80370e-11 4.61209e-11 3 3.127577464726055e-01 3.127577465427039e-01 7.00984e-11 2.23214e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242114061981758e-02 -8.242114060006743e-02 1.97501e-11 2.68878e-10 2 -4.844090243496037e-02 -4.844090240817617e-02 2.67842e-11 8.70741e-11 3 -2.547485528195785e-01 -2.547485528628773e-01 4.32988e-11 2.36605e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906947512663e-01 4.983906947514241e-01 1.57818e-13 4.69618e-11 2 2.408671997405677e-01 2.408671997463949e-01 5.82723e-12 1.65424e-09 * 3 3.779437463804612e-01 3.779437463808586e-01 3.97460e-13 2.15945e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111280265837e-01 7.931111280579712e-01 3.13876e-11 2.24314e-10 2 -3.817072211809200e-01 -3.817072211820789e-01 1.15896e-12 2.53991e-10 3 2.806999086278836e-01 2.806999086330323e-01 5.14866e-12 1.19469e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254876447134e-01 -3.438254876425047e-01 2.20868e-12 8.55860e-10 2 2.501152827033647e-01 2.501152827052731e-01 1.90831e-12 2.11686e-10 3 3.380287633338577e-01 3.380287633505660e-01 1.67083e-11 5.80175e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681065907331e-01 2.574681065902660e-01 4.67126e-13 2.28135e-10 2 -1.219046706996680e+00 -1.219046707016850e+00 2.01694e-11 8.06339e-11 3 -1.651118803304128e+00 -1.651118803304406e+00 2.78222e-13 7.66140e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784357002975e-01 -7.221784357159073e-01 1.56098e-11 4.40849e-10 2 -4.748263374297240e-01 -4.748263374464482e-01 1.67242e-11 1.66308e-10 3 -7.562197753441920e-01 -7.562197753191479e-01 2.50442e-11 3.96745e-09 * ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288840174050897e-02 4.288840175399301e-02 1.34840e-11 9.94970e-11 2 -1.188167790441725e+00 -1.188167790447571e+00 5.84621e-12 2.66448e-10 3 -1.184618242636877e+00 -1.184618242593128e+00 4.37497e-11 2.56485e-09 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641707685102e-01 -5.398641707749556e-01 6.44540e-12 1.01829e-10 2 4.980765710692318e-01 4.980765710824228e-01 1.31910e-11 4.80075e-11 3 -7.222686397394984e-01 -7.222686397226435e-01 1.68549e-11 2.18668e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572752700854276e-01 -3.572752700486794e-01 3.67482e-11 6.74222e-09 * 2 -8.581020300776893e-01 -8.581020301491583e-01 7.14691e-11 1.64001e-10 3 7.845981449041136e-01 7.845981448932475e-01 1.08661e-11 1.01895e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596029661237513e-02 2.596029663398133e-02 2.16062e-11 8.63377e-11 2 1.245097686634211e+00 1.245097686657905e+00 2.36937e-11 1.48038e-10 3 7.763446033314431e-01 7.763446033292896e-01 2.15350e-12 2.13688e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342238993761e-01 -5.365342239044654e-01 5.08926e-12 5.16751e-10 2 -1.200162083219263e+00 -1.200162083263912e+00 4.46492e-11 3.35407e-10 3 -1.957550038952645e+00 -1.957550039000882e+00 4.82370e-11 1.48172e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988771775244302e-02 8.988771777050390e-02 1.80609e-11 6.16644e-11 2 4.855436395468012e-01 4.855436395497731e-01 2.97196e-12 1.69540e-09 * 3 -1.387144849518873e-01 -1.387144849670936e-01 1.52062e-11 1.03444e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451021323440e+00 1.761451021312016e+00 1.14240e-11 1.93226e-09 * 2 -6.436068896148568e-01 -6.436068896171908e-01 2.33402e-12 7.45208e-11 3 7.520277681862449e-01 7.520277682055592e-01 1.93142e-11 1.85759e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494602449105e-01 5.978494602367810e-01 8.12950e-12 5.32124e-10 2 1.336599610522835e+00 1.336599610558669e+00 3.58338e-11 7.12195e-11 3 8.753613139233267e-01 8.753613139110729e-01 1.22539e-11 3.11786e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924798408971e-01 4.232924798402637e-01 6.33382e-13 8.82456e-11 2 3.604714331774110e-01 3.604714331654121e-01 1.19988e-11 6.27105e-10 3 -9.557914656639580e-02 -9.557914656334866e-02 3.04713e-12 6.96525e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839655319094e-01 -5.049839655169496e-01 1.49598e-11 2.01036e-10 2 4.028593696029533e-01 4.028593696976928e-01 9.47395e-11 8.41875e-11 3 1.019487414763786e+00 1.019487414740845e+00 2.29405e-11 1.34387e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143836465071e-01 2.575143836339432e-01 1.25638e-11 1.73011e-10 2 3.794699090110091e-01 3.794699089960383e-01 1.49709e-11 7.38299e-11 3 -4.713116948947372e-01 -4.713116949013941e-01 6.65684e-12 3.46188e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913754819902e-01 4.062913754677471e-01 1.42431e-11 9.02727e-11 2 3.113003898133435e-01 3.113003898059666e-01 7.37688e-12 2.19399e-10 3 -4.575010999646059e-01 -4.575010999537853e-01 1.08206e-11 5.21788e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288130396519e-01 -9.520288130121197e-01 2.75322e-11 9.29414e-11 2 4.430034503050180e-02 4.430034499771478e-02 3.27870e-11 8.27640e-11 3 8.201315141904372e-01 8.201315141716133e-01 1.88238e-11 3.62399e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278811734217e-01 2.873278811635478e-01 9.87388e-12 5.32382e-11 2 1.511178788531233e+00 1.511178788547316e+00 1.60825e-11 4.62964e-09 * 3 1.447152346797175e+00 1.447152346814922e+00 1.77474e-11 5.71785e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440561144433e-01 -3.449440561093686e-01 5.07477e-12 1.90149e-10 2 3.006117658495271e-01 3.006117658478876e-01 1.63952e-12 2.79897e-11 3 -3.734060485172026e-01 -3.734060485528249e-01 3.56223e-11 4.24558e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371211749089e-02 7.546371210629917e-02 1.11917e-11 6.16466e-10 2 -5.937149444903067e-04 -5.937149510426080e-04 6.55230e-12 2.94156e-10 3 -6.192852711815749e-01 -6.192852711545266e-01 2.70484e-11 1.43290e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449694897392e-01 -3.619449694479495e-01 4.17897e-11 4.05381e-10 2 -8.543636622227352e-01 -8.543636621372680e-01 8.54672e-11 2.16404e-10 3 2.198724198505022e-01 2.198724198530823e-01 2.58010e-12 4.07163e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059673430669e-01 -4.995059674014093e-01 5.83424e-11 2.01891e-10 2 1.019971295952787e+00 1.019971295778855e+00 1.73932e-10 5.35009e-09 * 3 -7.917960613133820e-01 -7.917960613335346e-01 2.01527e-11 4.64475e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695347027152682e-01 5.695347027444037e-01 2.91355e-11 1.10267e-09 2 -2.394436838831158e+00 -2.394436838833698e+00 2.53975e-12 1.17080e-10 3 7.839688804625488e-01 7.839688803899790e-01 7.25697e-11 1.93495e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233388541847e-01 -5.446233388663828e-01 1.21981e-11 1.21464e-09 2 6.944339886939939e-01 6.944339886904977e-01 3.49620e-12 9.75032e-11 3 -2.318279271775982e-01 -2.318279271628618e-01 1.47364e-11 1.72858e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440918894545935e-01 -2.440918894645559e-01 9.96239e-12 2.14612e-10 2 -7.057628918623891e-01 -7.057628918487657e-01 1.36233e-11 4.56081e-10 3 6.755892012114268e-01 6.755892011475164e-01 6.39104e-11 1.71679e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998226286272517e-02 -7.998226283996618e-02 2.27590e-11 1.04904e-10 2 6.365059917570104e-01 6.365059917690912e-01 1.20808e-11 1.73992e-10 3 -3.994794033000030e-01 -3.994794033328318e-01 3.28288e-11 2.89327e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196129541827133e-02 -7.196129540727794e-02 1.09934e-11 1.45875e-10 2 -9.584853509163018e-01 -9.584853508864950e-01 2.98068e-11 2.25689e-10 3 4.908346188820379e-01 4.908346189224015e-01 4.03635e-11 5.40047e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913092848410e-01 5.661913093759808e-01 9.11399e-11 1.38178e-09 2 3.764683649878702e-01 3.764683649687392e-01 1.91310e-11 1.55595e-09 * 3 1.162559679972061e-01 1.162559679819637e-01 1.52424e-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 5.569701078896581e-02 3.72943e-12 1.84936e-11 2 4.673049726845229e-02 4.673049727313969e-02 4.68740e-12 6.18057e-11 3 7.269661186115815e-02 7.269661186049278e-02 6.65371e-13 2.90261e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -3.591351651415756e-01 -3.591351651417832e-01 2.07556e-13 2.63443e-10 * 2 2.924647481671313e-01 2.924647481657939e-01 1.33737e-12 1.70885e-10 * 3 1.231142009605481e-01 1.231142009639032e-01 3.35502e-12 1.42655e-09 * ----------------------------------------------------------------------------------------------------- 3 H 1 -4.864503486846902e-02 -4.864503486964412e-02 1.17510e-12 2.55879e-11 2 8.680117129453443e-02 8.680117129968119e-02 5.14676e-12 3.41259e-11 3 -1.083344433935491e-01 -1.083344433949000e-01 1.35085e-12 3.74886e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.330895007405468e-01 1.330895007453829e-01 4.83616e-12 9.99781e-12 2 -1.770627618421886e-01 -1.770627618443922e-01 2.20360e-12 3.13021e-11 3 8.644546449540838e-02 8.644546451341943e-02 1.80111e-11 2.06005e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 3.272322824606641e-02 3.272322824652574e-02 4.59334e-13 4.52597e-11 2 7.829757898570422e-02 7.829757898251320e-02 3.19102e-12 2.60637e-10 * 3 2.124387434524240e-01 2.124387434514165e-01 1.00750e-12 2.23424e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.520835243193658e-01 -1.520835243200776e-01 7.11792e-13 2.08490e-11 2 -2.052882329886507e-01 -2.052882329873204e-01 1.33038e-12 3.33858e-11 3 2.570464165305985e-01 2.570464165283850e-01 2.21345e-12 1.58220e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -3.848593236206180e-01 -3.848593236273081e-01 6.69004e-12 4.41389e-11 2 5.525787630526355e-01 5.525787630579434e-01 5.30787e-12 6.84984e-11 3 -3.042905583329574e-01 -3.042905583356675e-01 2.71011e-12 1.38361e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 5.302166237673915e-01 5.302166237783527e-01 1.09611e-11 3.19694e-11 2 -4.041177715308624e-01 -4.041177715286829e-01 2.17948e-12 1.58819e-11 3 -9.999379171182557e-02 -9.999379171865262e-02 6.82705e-12 4.96213e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 3.574087172149896e-01 3.574087172136788e-01 1.31073e-12 1.00121e-10 2 -2.420155013208015e-01 -2.420155013118508e-01 8.95070e-12 7.18940e-11 3 -6.974704156051480e-03 -6.974704152370306e-03 3.68117e-12 1.61317e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 6.283357721147824e-02 6.283357721175201e-02 2.73767e-13 1.51352e-11 2 -5.310857209923896e-02 -5.310857210027464e-02 1.03569e-12 2.68233e-12 3 2.578825635165098e-01 2.578825635167132e-01 2.03393e-13 1.55748e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.073067119724210e-01 -1.073067119776822e-01 5.26117e-12 1.41355e-06 * 2 -1.917961256909143e-01 -1.917961256952770e-01 4.36273e-12 4.02844e-11 3 5.166157559439517e-02 5.166157559143623e-02 2.95894e-12 1.07460e-09 * ----------------------------------------------------------------------------------------------------- 12 H 1 9.816917253677250e-02 9.816917253970604e-02 2.93354e-12 3.55414e-11 2 -4.517243867629006e-02 -4.517243867422732e-02 2.06274e-12 1.14323e-11 3 -6.695578136237369e-02 -6.695578136327793e-02 9.04235e-13 6.74601e-12 ----------------------------------------------------------------------------------------------------- 13 H 1 3.363332868929629e-01 3.363332868938441e-01 8.81184e-13 3.68705e-12 2 2.567206197907678e-01 2.567206197900114e-01 7.56395e-13 1.21176e-10 3 1.707506415180478e-01 1.707506415190395e-01 9.91762e-13 7.44014e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -4.814723634278462e-01 -4.814723634276970e-01 1.49214e-13 3.90682e-11 2 -3.525363032309407e-01 -3.525363032315163e-01 5.75651e-13 2.54846e-12 3 2.577830796055942e-01 2.577830796047513e-01 8.42826e-13 4.79701e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.456485480230535e-02 -1.456485481092509e-02 8.61974e-12 9.44954e-12 2 1.636585219502244e-01 1.636585219480748e-01 2.14961e-12 1.24138e-11 3 2.481117963916586e-02 2.481117964712489e-02 7.95903e-12 2.34625e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 1.271101892438456e-01 1.271101892457215e-01 1.87586e-12 1.98138e-11 2 -8.092151527313894e-03 -8.092151527550976e-03 2.37081e-13 9.67971e-12 3 -3.335429336354246e-01 -3.335429336352950e-01 1.29674e-13 9.08734e-12 ----------------------------------------------------------------------------------------------------- 17 H 1 4.010704274861354e-02 4.010704274638529e-02 2.22825e-12 9.19179e-12 2 5.520068753822019e-01 5.520068753836491e-01 1.44718e-12 7.02183e-12 3 3.635402861563093e-01 3.635402861573743e-01 1.06498e-12 1.32452e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -6.140898077789921e-02 -6.140898077311423e-02 4.78498e-12 1.87203e-11 2 3.019693616828423e-01 3.019693616811455e-01 1.69686e-12 9.05964e-12 3 -2.176582617112924e-01 -2.176582617123514e-01 1.05893e-12 5.46460e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -9.887746641651590e-02 -9.887746641644335e-02 7.25531e-14 3.61853e-11 2 2.224621878406598e-01 2.224621878409550e-01 2.95125e-13 1.28652e-11 3 -4.019429875523067e-02 -4.019429875452946e-02 7.01217e-13 3.58792e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 2.079623108195951e-01 2.079623108195164e-01 7.87148e-14 1.72603e-11 2 -6.663194531262669e-01 -6.663194531312230e-01 4.95604e-12 4.36651e-12 3 -4.230063200361198e-01 -4.230063200356747e-01 4.45088e-13 7.28551e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 2.056360163259590e-01 2.056360163217990e-01 4.16009e-12 1.44022e-11 2 9.830001639111301e-02 9.830001639053269e-02 5.80314e-13 3.74635e-11 3 3.045036822529055e-01 3.045036822419688e-01 1.09367e-11 7.90756e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.310515703198639e-01 -2.310515703187672e-01 1.09671e-12 1.06444e-11 2 1.935299963114409e-01 1.935299963143327e-01 2.89183e-12 1.41413e-11 3 -5.071932849570760e-02 -5.071932848851436e-02 7.19324e-12 9.61909e-12 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.191668598125269e-01 -3.191668598137770e-01 1.25011e-12 3.23858e-11 2 1.808959875274765e-01 1.808959875250259e-01 2.45060e-12 8.17371e-12 3 -1.982243724914489e-01 -1.982243724934221e-01 1.97320e-12 8.12703e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 1.135269902713210e-01 1.135269902780941e-01 6.77311e-12 4.88865e-11 2 -2.081010592342756e-01 -2.081010592404925e-01 6.21694e-12 2.20547e-11 3 -1.243546837916488e-01 -1.243546837847098e-01 6.93898e-12 1.83239e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 3.376935116831554e-01 3.376935116843582e-01 1.20282e-12 4.33587e-11 2 2.993876507460603e-01 2.993876507381395e-01 7.92078e-12 1.05405e-11 3 1.869928153880112e-01 1.869928153874531e-01 5.58109e-13 7.65712e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.707578092665882e-02 -9.707578092978238e-02 3.12356e-12 2.03053e-10 * 2 -2.254437905215718e-01 -2.254437905216143e-01 4.25215e-14 2.28926e-10 * 3 1.525690612844971e-01 1.525690612834909e-01 1.00622e-12 8.70679e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.186797892189982e-01 -2.186797892187634e-01 2.34784e-13 4.37463e-11 2 1.670694158424992e-01 1.670694158437625e-01 1.26335e-12 2.63168e-11 3 -1.812510792542202e-01 -1.812510792626006e-01 8.38046e-12 3.32186e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.135554596148696e-01 1.135554596160741e-01 1.20454e-12 4.70611e-12 2 -1.692409002872265e-01 -1.692409002878884e-01 6.61887e-13 7.40895e-11 3 -1.256764185238713e-01 -1.256764185255690e-01 1.69767e-12 1.18018e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 1.593053475684729e-01 1.593053475710371e-01 2.56420e-12 1.91724e-11 2 -2.190104682030613e-01 -2.190104681989288e-01 4.13250e-12 1.77462e-11 3 1.237296496698671e-01 1.237296496453936e-01 2.44735e-11 9.70225e-10 * ----------------------------------------------------------------------------------------------------- 30 H 1 -1.004000888139492e-01 -1.004000888133450e-01 6.04239e-13 2.52328e-11 2 -1.860871810333390e-01 -1.860871810333256e-01 1.34059e-14 1.24357e-11 3 -1.929990088993536e-01 -1.929990088979375e-01 1.41606e-12 3.34275e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.119895408738326e-01 -1.119895408779010e-01 4.06844e-12 9.12878e-11 2 -8.153388881758974e-02 -8.153388881733192e-02 2.57822e-13 2.10668e-11 3 -7.050565227092763e-02 -7.050565226831075e-02 2.61688e-12 1.52667e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.246509303584310e-01 -1.246509303600973e-01 1.66635e-12 3.92077e-12 2 -5.794679210321216e-02 -5.794679210579681e-02 2.58465e-12 1.34408e-11 3 -1.012843351034372e-01 -1.012843351028117e-01 6.25500e-13 1.98345e-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 = ----------------------- = 5.91818e-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 -6.024567036836989e-01 6.51368e-12 8.23880e-11 2 8.644566367045720e-01 8.644566367080735e-01 3.50153e-12 1.09680e-11 3 7.051788449111804e-01 7.051788449079213e-01 3.25917e-12 1.28848e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 9.392593684066257e-02 9.392593685023728e-02 9.57472e-12 7.65912e-10 2 7.499857211346882e-01 7.499857211358392e-01 1.15097e-12 1.02413e-09 * 3 2.998575140299886e-01 2.998575140186252e-01 1.13634e-11 5.55097e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -4.457688087309017e-01 -4.457688086987861e-01 3.21156e-11 6.05278e-10 2 8.717118051221830e-01 8.717118051036195e-01 1.85636e-11 3.75703e-11 3 8.223312483382619e-01 8.223312483689822e-01 3.07203e-11 3.37025e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.076547134869846e+00 1.076547134878689e+00 8.84248e-12 1.08824e-10 2 7.934130809425977e-01 7.934130809397553e-01 2.84239e-12 4.08388e-11 3 -2.511377382902285e+00 -2.511377382880117e+00 2.21685e-11 1.94416e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 5.465680774593784e-01 5.465680774824863e-01 2.31078e-11 1.38616e-10 2 3.881300210308189e-01 3.881300210515194e-01 2.07006e-11 1.17724e-10 3 9.389772503968468e-01 9.389772503755017e-01 2.13450e-11 1.15596e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.014296518234391e+00 -1.014296518231252e+00 3.13949e-12 3.20790e-11 2 2.233873302178881e-01 2.233873302184184e-01 5.30298e-13 8.70543e-11 3 5.132565099783626e-01 5.132565099810742e-01 2.71161e-12 2.03751e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.512435835007002e+00 -1.512435835003639e+00 3.36309e-12 1.15805e-10 2 1.723359895689496e+00 1.723359895719127e+00 2.96314e-11 2.04182e-10 3 -1.463897519093181e-01 -1.463897519046255e-01 4.69261e-12 2.40444e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 4.139663029940063e-02 4.139663030214829e-02 2.74766e-12 7.24303e-11 2 -3.019887815405387e+00 -3.019887815410260e+00 4.87299e-12 9.76077e-10 * 3 1.298057913896066e+00 1.298057913821490e+00 7.45763e-11 4.47762e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.496317487017276e-01 3.496317487257480e-01 2.40203e-11 3.40405e-10 2 -9.278127280622568e-01 -9.278127280816214e-01 1.93646e-11 2.17949e-10 3 -4.030559396164863e-01 -4.030559396090446e-01 7.44177e-12 1.13260e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 5.784784921850942e-01 5.784784921617980e-01 2.32961e-11 9.83119e-11 2 5.053154810532262e-01 5.053154810469801e-01 6.24611e-12 2.23658e-10 3 -2.230869154597968e+00 -2.230869154590521e+00 7.44604e-12 5.30656e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 3.604094251885899e-01 3.604094251950304e-01 6.44057e-12 2.29303e-10 2 5.982026935113361e-01 5.982026935611359e-01 4.97997e-11 1.53032e-10 3 -7.273235158616116e-01 -7.273235158720244e-01 1.04128e-11 4.93064e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -8.204194982553222e-01 -8.204194982604803e-01 5.15810e-12 6.55895e-11 2 -3.549649492218136e-01 -3.549649492419550e-01 2.01414e-11 1.87649e-10 3 2.664140618568190e+00 2.664140618561096e+00 7.09388e-12 6.63887e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.356028554468924e+00 1.356028554474827e+00 5.90239e-12 2.01332e-11 2 8.082571859041533e-01 8.082571859084227e-01 4.26936e-12 3.67731e-10 3 -1.173011278867847e+00 -1.173011278840146e+00 2.77012e-11 1.53354e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.095574027243487e+00 -1.095574027234294e+00 9.19353e-12 1.12531e-10 2 -5.121670879131873e-01 -5.121670879093100e-01 3.87734e-12 2.82537e-10 3 4.768044172676023e-01 4.768044172844600e-01 1.68577e-11 1.29442e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -6.223512764436760e-01 -6.223512764428520e-01 8.24008e-13 4.31772e-11 2 3.143109897003861e-01 3.143109897199031e-01 1.95171e-11 4.92603e-11 3 1.146549978224292e+00 1.146549978239152e+00 1.48597e-11 1.11239e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.285425319609644e-01 7.285425319279495e-01 3.30149e-11 4.08346e-10 2 5.789200605349173e-01 5.789200605536132e-01 1.86959e-11 4.60755e-11 3 3.225606428108109e-01 3.225606428227056e-01 1.18947e-11 5.90149e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 1.235969746351597e+00 1.235969746355936e+00 4.33964e-12 4.17413e-11 2 -1.950376602219667e+00 -1.950376602214968e+00 4.69846e-12 1.49927e-09 * 3 2.036384874880025e+00 2.036384874893277e+00 1.32525e-11 2.78867e-09 * ----------------------------------------------------------------------------------------------------- 18 H 1 -5.461673703008282e-01 -5.461673702900968e-01 1.07314e-11 6.95489e-11 2 -1.618383815560477e-01 -1.618383815622939e-01 6.24625e-12 4.18219e-11 3 -6.958225630985319e-02 -6.958225631197819e-02 2.12499e-12 8.97946e-10 * ----------------------------------------------------------------------------------------------------- 19 H 1 -3.587206386860878e-01 -3.587206386741645e-01 1.19233e-11 4.97469e-11 2 7.718229412333126e-01 7.718229412376311e-01 4.31843e-12 2.14350e-11 3 3.741621795901600e-01 3.741621795825992e-01 7.56079e-12 3.22550e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.168930930144945e+00 1.168930930140413e+00 4.53215e-12 6.21265e-11 2 1.047124024689231e+00 1.047124024695007e+00 5.77627e-12 4.57270e-11 3 -7.563584066843606e-01 -7.563584066973117e-01 1.29511e-11 5.65747e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 7.397743635268386e-01 7.397743635185712e-01 8.26739e-12 6.01148e-11 2 1.093377681474547e+00 1.093377681480777e+00 6.22924e-12 2.52283e-11 3 -1.924801002133154e-01 -1.924801002145592e-01 1.24381e-12 8.22181e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.640343173711309e-01 5.640343173823603e-01 1.12295e-11 1.78865e-10 2 -2.221765069372266e+00 -2.221765069385631e+00 1.33653e-11 1.95342e-10 3 -1.094847806056860e+00 -1.094847805909487e+00 1.47374e-10 4.11029e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -5.363986091593103e-01 -5.363986091476503e-01 1.16600e-11 6.28579e-10 2 8.944170058469048e-01 8.944170058370323e-01 9.87244e-12 1.16275e-10 3 -4.011542449047356e-01 -4.011542448829236e-01 2.18121e-11 8.76737e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -9.663046790037763e-01 -9.663046790468147e-01 4.30385e-11 5.32522e-10 2 -1.375895679431118e+00 -1.375895679424481e+00 6.63691e-12 8.98328e-11 3 -6.421426724384052e-01 -6.421426724388006e-01 3.95461e-13 4.71581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.223026933626903e-01 -3.223026933847040e-01 2.20137e-11 1.36755e-09 * 2 -1.979627635546674e-01 -1.979627635662946e-01 1.16271e-11 9.28683e-11 3 -5.937416983634606e-01 -5.937416983957320e-01 3.22714e-11 1.14514e-09 * ----------------------------------------------------------------------------------------------------- 26 H 1 8.818557265404603e-01 8.818557265419751e-01 1.51479e-12 2.32942e-10 2 -2.612914443262285e-01 -2.612914443351407e-01 8.91226e-12 4.10023e-11 3 -5.465274112755513e-01 -5.465274112650188e-01 1.05325e-11 4.49482e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.068406173969380e+00 1.068406173975052e+00 5.67146e-12 8.54463e-11 2 -6.115840914837747e-01 -6.115840914752599e-01 8.51474e-12 8.44860e-11 3 -1.093723696521908e-01 -1.093723696374146e-01 1.47762e-11 5.09516e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.092072787906378e-01 1.092072787736145e-01 1.70232e-11 1.11009e-10 2 -2.419303494512168e-01 -2.419303494571675e-01 5.95066e-12 1.39519e-10 3 9.610752543987824e-02 9.610752539456559e-02 4.53127e-11 9.30553e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.363184779748285e+00 -2.363184779746433e+00 1.85274e-12 1.47213e-10 2 -1.462691588334472e+00 -1.462691588280707e+00 5.37643e-11 1.16436e-10 3 -7.262360503492867e-01 -7.262360503647306e-01 1.54439e-11 1.72317e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.131910361616847e+00 1.131910361597272e+00 1.95746e-11 5.97220e-11 2 1.004147492214325e+00 1.004147492201990e+00 1.23348e-11 7.77494e-11 3 -1.224742480783503e+00 -1.224742480786152e+00 2.64921e-12 7.08869e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 1.864576700280740e+00 1.864576700278051e+00 2.68829e-12 1.00864e-10 2 -1.493243432005409e+00 -1.493243431969207e+00 3.62024e-11 3.40762e-10 3 1.579700782151169e+00 1.579700782228307e+00 7.71383e-11 2.23444e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.689812692701193e+00 -2.689812692740820e+00 3.96270e-11 2.10752e-10 2 1.563071935332928e+00 1.563071935361444e+00 2.85163e-11 6.89680e-10 3 2.751422203042060e-01 2.751422202868085e-01 1.73975e-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 = ----------------------- = 4.71479e-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.