!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 Supported species : Al Mg 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 = 8.5 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.313021085472855e-01 5.313021095967689e-01 1.04948e-09 2.12022e-09 2 2.672441834130929e-01 2.672441834389764e-01 2.58835e-11 3.98594e-10 3 2.958736367955134e-01 2.958736367541023e-01 4.14110e-11 2.80990e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.816520127919182e-01 -2.816520128032474e-01 1.13292e-11 3.22773e-10 2 5.159856183366320e-01 5.159856183339538e-01 2.67819e-12 1.44884e-10 3 1.007189329129518e+00 1.007189329128180e+00 1.33760e-12 1.52901e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.063806560641280e-01 2.063806561347067e-01 7.05787e-11 2.48081e-10 2 5.751325985488137e-01 5.751325985547666e-01 5.95290e-12 6.10991e-10 3 -2.021461358353958e-01 -2.021461358663124e-01 3.09166e-11 3.23429e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.829079886936188e-01 9.829079887431590e-01 4.95401e-11 1.15164e-10 2 2.587413603787643e-01 2.587413603632530e-01 1.55113e-11 5.13914e-11 3 2.738125902098601e-01 2.738125901989394e-01 1.09207e-11 2.41548e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.190892717090893e-01 2.190892699638275e-01 1.74526e-09 4.22778e-09 * 2 5.238429843672381e-01 5.238429844189771e-01 5.17391e-11 2.28093e-10 3 7.262024642841199e-01 7.262024643022047e-01 1.80848e-11 4.44648e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.422585616970093e-01 -8.422585616763296e-01 2.06797e-11 9.01175e-11 2 2.788803687980371e-01 2.788803687257115e-01 7.23256e-11 2.73511e-10 3 8.637763519507251e-01 8.637763519604860e-01 9.76086e-12 3.18123e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 -3.112966701529750e-01 -3.112966701530478e-01 7.27751e-14 2.78937e-10 2 -4.962170600823815e-01 -4.962170600797891e-01 2.59243e-12 9.03534e-11 3 -1.257803059429341e+00 -1.257803059465896e+00 3.65541e-11 4.66123e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -6.395769750878749e-01 -6.395769750839948e-01 3.88012e-12 2.06086e-08 * 2 -4.344007855218655e-01 -4.344007855535583e-01 3.16928e-11 1.08269e-09 3 -2.629504544901092e-01 -2.629504544887620e-01 1.34726e-12 2.28326e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.609485508438538e-01 5.609485508447142e-01 8.60423e-13 1.88538e-10 2 -4.123180037444352e-01 -4.123180037445069e-01 7.17204e-14 6.11765e-10 3 5.798829469553060e-01 5.798829469549266e-01 3.79363e-13 7.82405e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.181507281667122e-01 -3.181507281608142e-01 5.89806e-12 2.45453e-10 2 -4.855274233524972e-01 -4.855274233380403e-01 1.44569e-11 5.35026e-11 3 2.046020166456501e-01 2.046020166898896e-01 4.42395e-11 3.97047e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.051791346056623e-01 -1.051791346066214e-01 9.59038e-13 5.31538e-09 * 2 -3.509126790435527e-01 -3.509126790533778e-01 9.82509e-12 5.99318e-10 3 -7.171712908869096e-02 -7.171712912986675e-02 4.11758e-11 3.96074e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.760378217196496e-01 7.760378217393255e-01 1.96758e-11 2.98893e-11 2 -3.899851082729963e-01 -3.899851082649234e-01 8.07288e-12 7.56533e-11 3 1.880443629055328e-01 1.880443629065036e-01 9.70779e-13 1.87951e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.128583400383240e-01 -6.128583400478386e-01 9.51461e-12 3.83625e-10 2 -7.316849782458013e-01 -7.316849782602834e-01 1.44822e-11 5.82281e-10 3 -7.065247885870618e-01 -7.065247886767964e-01 8.97346e-11 8.06287e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.582143794104965e-01 -4.582143794195792e-01 9.08262e-12 1.32710e-10 2 -3.452173427419131e-01 -3.452173427671716e-01 2.52586e-11 1.71861e-10 3 5.699885750515667e-01 5.699885750398382e-01 1.17285e-11 8.11118e-12 ----------------------------------------------------------------------------------------------------- 15 Al 1 6.171039932342659e-01 6.171039932435499e-01 9.28402e-12 4.26679e-09 * 2 -4.808928696666958e-01 -4.808928696271572e-01 3.95386e-11 1.11572e-10 3 3.541447667532723e-01 3.541447667484438e-01 4.82847e-12 1.95513e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.117338553411731e-01 4.117338553587644e-01 1.75913e-11 1.80626e-10 2 2.859132211359172e-01 2.859132211337040e-01 2.21312e-12 3.87631e-10 3 6.019714536864371e-01 6.019714537003530e-01 1.39159e-11 2.20661e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.705943942236785e-01 5.705943942813299e-01 5.76513e-11 9.83726e-11 2 6.482725372057738e-01 6.482725372128372e-01 7.06335e-12 3.02113e-10 3 -1.783348853613503e-01 -1.783348853406453e-01 2.07050e-11 3.01095e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.549619107733800e-01 1.549619108012181e-01 2.78381e-11 5.77907e-10 2 5.050788450719685e-01 5.050788450549077e-01 1.70608e-11 6.60235e-10 3 5.084101191612774e-01 5.084101190952854e-01 6.59920e-11 5.21293e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.476879614904066e-01 2.476879615117331e-01 2.13265e-11 1.23320e-09 2 7.762827536062792e-01 7.762827535968221e-01 9.45710e-12 4.20298e-10 3 -6.783718569015775e-01 -6.783718568443722e-01 5.72054e-11 1.85421e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 8.091403761427958e-01 8.091403761256459e-01 1.71498e-11 1.45848e-09 2 2.469564066454153e-01 2.469564066710696e-01 2.56543e-11 1.79179e-09 3 -7.986449914987164e-01 -7.986449914914084e-01 7.30793e-12 4.21399e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -6.853590408901652e-01 -6.853590409963283e-01 1.06163e-10 9.74086e-10 2 6.961233030781067e-01 6.961233032842025e-01 2.06096e-10 2.86538e-09 * 3 1.925366709135532e-01 1.925366709773960e-01 6.38428e-11 1.56141e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.431902039644412e-01 -5.431902038976201e-01 6.68211e-11 1.28474e-10 2 1.267326223339830e+00 1.267326223183867e+00 1.55963e-10 4.95757e-09 * 3 9.856608359393488e-01 9.856608360009220e-01 6.15732e-11 3.15130e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.313760774244531e-01 -5.313760774617561e-01 3.73029e-11 4.38178e-10 2 4.162433579114141e-01 4.162433580184944e-01 1.07080e-10 3.63835e-10 3 -4.301667027165490e-01 -4.301667027162771e-01 2.71894e-13 1.39435e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -6.234780742265485e-02 -6.234780731317562e-02 1.09479e-10 1.12203e-10 2 1.522014280782494e-01 1.522014280389279e-01 3.93214e-11 5.56685e-10 3 -1.052555403399602e+00 -1.052555403352174e+00 4.74281e-11 2.55391e-08 * ----------------------------------------------------------------------------------------------------- 25 Al 1 3.595735356958181e-01 3.595735357402410e-01 4.44229e-11 3.29982e-09 * 2 -4.413771010053595e-01 -4.413771009672965e-01 3.80631e-11 5.22451e-10 3 3.581090918442713e-01 3.581090918492896e-01 5.01832e-12 1.33713e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.454881570211997e-01 -3.454881570951654e-01 7.39657e-11 1.08920e-09 2 -3.475533177202630e-01 -3.475533176712208e-01 4.90422e-11 7.02505e-10 3 -4.538343489584375e-01 -4.538343488903485e-01 6.80890e-11 5.99772e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.545541208936771e-01 6.545541201812421e-01 7.12435e-10 1.97182e-09 2 -1.556414909615319e+00 -1.556414909399625e+00 2.15693e-10 1.32513e-09 3 -5.611235783242149e-01 -5.611235782358279e-01 8.83870e-11 7.58093e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.542111299843122e-01 -2.542111299466074e-01 3.77048e-11 1.12132e-09 2 3.708501411002696e-01 3.708501412190289e-01 1.18759e-10 1.18207e-09 3 -5.433193430689394e-01 -5.433193430313483e-01 3.75910e-11 3.20440e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.794738047949749e-01 -2.794738049105854e-01 1.15611e-10 1.88093e-10 2 -4.057565300549740e-01 -4.057565300422855e-01 1.26885e-11 7.76545e-10 3 3.362333049148440e-01 3.362333045119837e-01 4.02860e-10 9.29945e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.047240646655353e-01 -7.047240646536923e-01 1.18430e-11 5.47582e-10 2 -3.172147571610637e-01 -3.172147571674429e-01 6.37923e-12 5.39851e-08 * 3 1.846991602160350e-01 1.846991601809641e-01 3.50709e-11 2.45292e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.929655406654050e-01 -2.929655406446244e-01 2.07806e-11 7.92818e-10 2 -3.774242015229827e-01 -3.774242014152898e-01 1.07693e-10 2.62945e-09 3 -5.645307584863060e-01 -5.645307585956123e-01 1.09306e-10 1.63831e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.663060834112941e-01 1.663060834474725e-01 3.61783e-11 3.74639e-10 2 -2.121782632637019e-01 -2.121782632596152e-01 4.08670e-12 3.28262e-10 3 -4.691142412105395e-01 -4.691142412473565e-01 3.68169e-11 5.60235e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 1.97530e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 4.50575752258 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.804073708381472e-02 2.804073708259309e-02 1.22162e-12 2.58790e-11 2 -4.732318700710209e-02 -4.732318699901029e-02 8.09180e-12 1.92918e-11 3 -3.805417689170665e-02 -3.805417689576976e-02 4.06311e-12 1.00702e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 4.569402703342624e-01 4.569402703718982e-01 3.76358e-11 4.77142e-10 2 1.615098648436678e-01 1.615098648544559e-01 1.07881e-11 3.46287e-10 3 -1.573359178426675e-01 -1.573359178916957e-01 4.90282e-11 3.36045e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 8.787848308900295e-01 8.787848308763772e-01 1.36523e-11 2.33780e-10 2 -5.603633407510129e-01 -5.603633407357791e-01 1.52338e-11 3.98299e-11 3 -1.937337946924038e-01 -1.937337946951036e-01 2.69976e-12 7.51836e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -6.953669934201033e-01 -6.953669934425812e-01 2.24779e-11 1.89807e-10 2 8.966347990622486e-01 8.966347990277991e-01 3.44496e-11 5.93184e-11 3 1.319562329432359e-01 1.319562329002659e-01 4.29701e-11 2.46355e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.215514069776627e-01 -3.215514070345407e-01 5.68780e-11 6.71301e-11 2 -2.235851098439631e-01 -2.235851098365664e-01 7.39672e-12 1.54637e-10 3 -1.245695236881258e-02 -1.245695238421338e-02 1.54008e-11 1.68246e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 9.950493249483626e-02 9.950493253565836e-02 4.08221e-11 6.97756e-11 2 1.441061529609398e-01 1.441061529248316e-01 3.61083e-11 1.20024e-10 3 3.216786385891423e-01 3.216786386041575e-01 1.50152e-11 9.81736e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.785589254703467e-01 2.785589254652925e-01 5.05418e-12 1.22703e-10 2 -3.730598933758067e-01 -3.730598933630706e-01 1.27361e-11 1.03702e-10 3 -5.567028547614244e-01 -5.567028547598301e-01 1.59439e-12 1.12096e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -6.609414305725748e-01 -6.609414305405340e-01 3.20408e-11 4.95257e-10 2 5.203812729844640e-01 5.203812729747105e-01 9.75353e-12 1.19986e-10 3 -2.417740210190642e-01 -2.417740209305649e-01 8.84993e-11 1.60168e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.693992111826738e-01 -3.693992111877877e-01 5.11385e-12 8.57048e-12 2 2.980307657775098e-03 2.980307655078084e-03 2.69701e-12 2.34437e-10 3 -1.834389517113804e-01 -1.834389517353721e-01 2.39917e-11 4.37972e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -1.384179909819422e-02 -1.384179909512887e-02 3.06535e-12 3.32421e-11 2 -9.153262401753133e-02 -9.153262401482011e-02 2.71122e-12 8.59453e-12 3 -6.399243445639677e-02 -6.399243444648491e-02 9.91186e-12 2.64296e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 7.286558183373145e-01 7.286558183445128e-01 7.19824e-12 1.09878e-09 * 2 -4.960883842976080e-01 -4.960883842425741e-01 5.50339e-11 1.78988e-09 * 3 8.743046901869805e-01 8.743046901703678e-01 1.66127e-11 2.25116e-09 * ----------------------------------------------------------------------------------------------------- 12 Mg 1 1.349095835828167e-01 1.349095836064104e-01 2.35937e-11 2.32281e-11 2 4.074212291772425e-01 4.074212291753526e-01 1.88988e-12 9.29006e-10 * 3 -3.389796027183056e-01 -3.389796027201078e-01 1.80223e-12 1.68147e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.318779807038794e-01 -2.318779806960573e-01 7.82216e-12 4.17747e-11 2 1.420275680924475e-01 1.420275681002533e-01 7.80581e-12 2.15288e-10 3 -5.208242038587799e-02 -5.208242032017996e-02 6.56980e-11 6.89243e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.250634858423324e-01 -2.250634858459312e-01 3.59884e-12 3.30063e-11 2 -2.360997484732914e-01 -2.360997484677047e-01 5.58673e-12 2.00679e-11 3 2.409210903961524e-01 2.409210903993581e-01 3.20563e-12 5.04642e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.282797076501220e-01 3.282797076443842e-01 5.73785e-12 1.84954e-10 2 2.343281329606518e-01 2.343281329564841e-01 4.16775e-12 1.05853e-09 * 3 -3.116043929699746e-01 -3.116043930335571e-01 6.35825e-11 2.07230e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.403479835540361e-01 3.403479835442239e-01 9.81221e-12 9.31909e-10 * 2 -2.909711109572486e-01 -2.909711109991844e-01 4.19358e-11 4.97972e-10 3 3.856418193532276e-01 3.856418193903945e-01 3.71669e-11 3.63767e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -3.289113883365994e-01 -3.289113883368356e-01 2.36255e-13 9.30361e-11 2 -3.869446849841487e-01 -3.869446849545723e-01 2.95764e-11 2.67285e-10 3 2.918706914428157e-01 2.918706914627180e-01 1.99023e-11 4.50283e-09 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 3.745038683754770e-01 3.745038683793641e-01 3.88706e-12 7.51769e-11 2 1.052511315082416e+00 1.052511315077982e+00 4.43379e-12 1.01285e-10 3 1.835431369209027e-01 1.835431369338915e-01 1.29889e-11 9.01326e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 1.839864856197246e-01 1.839864856166195e-01 3.10510e-12 1.01812e-11 2 -1.573161282554279e-01 -1.573161282592287e-01 3.80077e-12 2.05038e-11 3 -2.713080319342988e-01 -2.713080319355082e-01 1.20942e-12 2.93255e-09 * ----------------------------------------------------------------------------------------------------- 20 Mg 1 5.702715453118224e-02 5.702715453225185e-02 1.06961e-12 3.44655e-11 2 5.069948056281816e-01 5.069948056269908e-01 1.19071e-12 1.18426e-10 3 -2.148802570146167e-01 -2.148802570211124e-01 6.49575e-12 3.49503e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.556592338060188e-01 -3.556592338039264e-01 2.09238e-12 3.05571e-10 2 -4.021322552998173e-01 -4.021322552999874e-01 1.70031e-13 6.03651e-11 3 4.942254424683482e-01 4.942254424641799e-01 4.16822e-12 2.83939e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.554439647631245e-02 2.554439647157760e-02 4.73484e-12 2.96601e-11 2 4.972485575324289e-01 4.972485575245169e-01 7.91206e-12 2.05831e-10 3 5.739284908620839e-01 5.739284908663734e-01 4.28957e-12 5.35681e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.832477930071386e-01 -1.832477930060420e-01 1.09660e-12 3.43503e-11 2 2.512200569847028e-01 2.512200569921856e-01 7.48279e-12 1.72519e-11 3 -2.417519772365627e-01 -2.417519772439636e-01 7.40091e-12 5.68556e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 3.661306675992594e-01 3.661306675959534e-01 3.30602e-12 7.74666e-11 2 2.090898542079436e-01 2.090898542043364e-01 3.60717e-12 1.05233e-10 3 -8.740751216836226e-02 -8.740751217685185e-02 8.48958e-12 3.10093e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.749841230235579e-01 2.749841230291672e-01 5.60929e-12 1.60940e-10 2 -7.224854344119117e-01 -7.224854344045131e-01 7.39864e-12 1.08940e-10 3 4.359961336095122e-01 4.359961336100803e-01 5.68157e-13 4.14913e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.519768637116033e-01 -4.519768637031004e-01 8.50292e-12 5.03975e-10 2 2.222300613130585e-01 2.222300613138116e-01 7.53148e-13 7.80710e-11 3 -1.349756000805614e+00 -1.349756000801221e+00 4.39315e-12 6.50324e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -2.152071181395973e-01 -2.152071181444444e-01 4.84712e-12 2.17664e-10 2 -1.350982478435807e+00 -1.350982478454207e+00 1.84004e-11 1.79499e-10 3 9.654806715293691e-02 9.654806715933191e-02 6.39500e-12 1.56920e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -3.221865131753344e-01 -3.221865131703125e-01 5.02187e-12 7.01498e-11 2 1.750858757353919e-01 1.750858757316699e-01 3.72202e-12 1.78410e-10 3 -1.961421631198010e-02 -1.961421629382093e-02 1.81592e-11 4.67829e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -6.672732442332213e-01 -6.672732442127597e-01 2.04616e-11 7.92136e-11 2 2.087364640657650e-01 2.087364640414578e-01 2.43073e-11 1.01927e-10 3 3.610765578240977e-01 3.610765578554568e-01 3.13591e-11 1.11104e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 -3.085455754394196e-01 -3.085455754299860e-01 9.43357e-12 2.53011e-11 2 -1.873828352826067e-01 -1.873828352800451e-01 2.56162e-12 8.64553e-12 3 -3.133067258235677e-01 -3.133067258217192e-01 1.84852e-12 5.57521e-12 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -2.396590847366497e-01 -2.396590847600280e-01 2.33783e-11 1.06816e-10 2 -3.680108656094727e-01 -3.680108656022804e-01 7.19230e-12 1.34354e-11 3 -1.627827352767315e-01 -1.627827352450812e-01 3.16503e-11 1.26808e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.034509637359911e+00 1.034509637371559e+00 1.16485e-11 9.48689e-10 * 2 2.617717627134301e-01 2.617717627152531e-01 1.82299e-12 7.30691e-11 3 4.192719846403126e-01 4.192719846393984e-01 9.14158e-13 4.08258e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.23632e-09 max{|F_numer|, eps} ERROR: Unable to perform verification check. Message = Calling "kim_model.compute" failed.