!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 Supported species : Al Cu Fe Mg Si 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 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.016907475020254e-01 -2.016907474979086e-01 4.11679e-12 1.89782e-09 2 -2.130917971060698e-01 -2.130917971357460e-01 2.96762e-11 6.60904e-11 3 -3.950507505689007e-01 -3.950507505845078e-01 1.56071e-11 4.55223e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.153788838052600e-01 -2.153788838124387e-01 7.17870e-12 1.10014e-10 2 1.108358301654480e+00 1.108358301664597e+00 1.01172e-11 1.45616e-10 3 -5.317885279725060e-01 -5.317885279619563e-01 1.05497e-11 5.96638e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.597939273745037e-01 3.597939273637480e-01 1.07557e-11 2.49439e-10 2 -6.687310653418105e-01 -6.687310653334507e-01 8.35976e-12 5.71163e-11 3 6.733861528681249e-01 6.733861528747601e-01 6.63525e-12 4.01246e-09 * ----------------------------------------------------------------------------------------------------- 4 Al 1 1.419630577229295e-02 1.419630577306554e-02 7.72590e-13 3.90915e-11 2 6.719236328397409e-01 6.719236328575635e-01 1.78226e-11 5.63767e-11 3 2.445873828791753e-01 2.445873828925647e-01 1.33894e-11 2.09245e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.666999004090364e-02 6.666999005374066e-02 1.28370e-11 1.74769e-10 2 -7.524855189337248e-01 -7.524855189548393e-01 2.11144e-11 5.11955e-11 3 -7.624473883380433e-03 -7.624473887867954e-03 4.48752e-12 1.10830e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.341609576733242e-01 5.341609576815335e-01 8.20932e-12 3.94739e-10 2 5.835199078583609e-01 5.835199078596733e-01 1.31239e-12 5.80754e-10 3 -3.515056851624046e-01 -3.515056851919963e-01 2.95917e-11 1.21529e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 4.386722798700792e-01 4.386722798507485e-01 1.93308e-11 5.85598e-11 2 -1.668146880092571e+00 -1.668146880083627e+00 8.94484e-12 3.11622e-10 3 -1.586178565284408e+00 -1.586178565240287e+00 4.41207e-11 3.94096e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.380124084681988e+00 -1.380124084662077e+00 1.99110e-11 3.01051e-08 * 2 -5.898843701420452e-01 -5.898843701254076e-01 1.66376e-11 5.22622e-10 3 -8.931489153642369e-02 -8.931489151348010e-02 2.29436e-11 1.50962e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.300364203911500e-01 -9.300364203525684e-01 3.85816e-11 2.73248e-10 2 -1.176040705900965e+00 -1.176040705886293e+00 1.46714e-11 1.56496e-10 3 -9.678308117358764e-01 -9.678308117085035e-01 2.73729e-11 5.13547e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.717194584489642e-01 1.717194584229331e-01 2.60311e-11 2.82497e-10 2 1.236282816080604e+00 1.236282816079448e+00 1.15552e-12 1.74018e-10 3 -1.053481143867340e+00 -1.053481143829715e+00 3.76250e-11 8.69658e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.124409471298468e-01 2.124409471209608e-01 8.88595e-12 2.61290e-10 2 -1.362465301856059e+00 -1.362465301853166e+00 2.89280e-12 2.00806e-11 3 3.304440122440427e-01 3.304440123035323e-01 5.94896e-11 1.17720e-08 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.722299331630593e-01 -4.722299331553441e-01 7.71516e-12 2.44733e-11 2 1.081441080679038e+00 1.081441080686957e+00 7.91944e-12 2.24313e-10 3 2.123021526304734e-01 2.123021526278696e-01 2.60389e-12 2.27891e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.467830623107540e+00 -1.467830623122681e+00 1.51408e-11 1.22548e-09 2 -1.836830922928459e+00 -1.836830922915709e+00 1.27505e-11 1.69357e-09 3 -2.813343734399971e+00 -2.813343734301863e+00 9.81077e-11 5.08100e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 7.509047782078636e-01 7.509047782030953e-01 4.76830e-12 1.95903e-10 2 1.079384214291609e+00 1.079384214293801e+00 2.19114e-12 4.41291e-11 3 -5.101437536806014e-01 -5.101437536771223e-01 3.47911e-12 6.35741e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.968110894299460e+00 2.968110894271096e+00 2.83640e-11 2.59773e-10 2 -9.102511325748247e-01 -9.102511326502392e-01 7.54145e-11 1.25284e-10 3 1.085406108208605e+00 1.085406108141656e+00 6.69487e-11 2.62391e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.235217642623979e-01 3.235217641909984e-01 7.13995e-11 4.30245e-10 2 2.552841866868085e+00 2.552841866868639e+00 5.54223e-13 7.94760e-11 3 1.051228632040138e+00 1.051228632005763e+00 3.43754e-11 5.97084e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.729810156533982e-01 -2.729810156485745e-01 4.82370e-12 1.31365e-10 2 -7.200105585227171e-01 -7.200105585222965e-01 4.20664e-13 2.97890e-09 * 3 -8.399038752003267e-01 -8.399038751973038e-01 3.02292e-12 8.57678e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.765672930872601e-03 2.765672953975863e-03 2.31033e-11 1.02208e-09 2 8.305625755418750e-01 8.305625755324132e-01 9.46176e-12 2.80143e-09 * 3 1.017453450307875e-01 1.017453451240256e-01 9.32381e-11 1.26177e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.019659379156703e-01 7.019659379114699e-01 4.20042e-12 3.02063e-11 2 -5.957795255475825e-01 -5.957795255485132e-01 9.30700e-13 2.39068e-10 3 4.818574504129440e-03 4.818574503196148e-03 9.33293e-13 1.93240e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287530266918988e-01 -2.287530266535480e-01 3.83508e-11 8.79083e-11 2 1.474042373881949e+00 1.474042373873835e+00 8.11395e-12 5.52841e-09 * 3 4.655381454073682e-01 4.655381453990672e-01 8.30097e-12 7.11983e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.347513079287465e+00 -1.347513079265235e+00 2.22296e-11 1.38418e-09 2 -4.206270004137513e-01 -4.206270003808681e-01 3.28831e-11 5.46865e-10 3 2.928142137687755e-01 2.928142137750702e-01 6.29474e-12 1.83264e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.998421989030515e-01 7.998421989333319e-01 3.02803e-11 3.74651e-10 2 1.994392130878592e+00 1.994392130906224e+00 2.76315e-11 1.45494e-10 3 1.533365902186820e+00 1.533365902216436e+00 2.96168e-11 1.05649e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.088670704554888e-02 7.088670704642745e-02 8.78575e-13 1.47832e-10 2 1.233230126059660e-01 1.233230126072562e-01 1.29025e-12 7.48474e-10 3 2.457478463497003e-01 2.457478463478497e-01 1.85060e-12 5.53379e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.094861064137659e-01 3.094861064321520e-01 1.83861e-11 2.73898e-09 * 2 5.633332957093425e-01 5.633332957031123e-01 6.23024e-12 8.29501e-11 3 8.773095984665089e-02 8.773095983717699e-02 9.47389e-12 1.31286e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.086478299182096e+00 -1.086478299172826e+00 9.26992e-12 2.13311e-10 2 -1.184082191674395e+00 -1.184082191673054e+00 1.34137e-12 5.10828e-09 * 3 1.224919913742762e+00 1.224919913734591e+00 8.17124e-12 1.14521e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.378048041561927e-01 -6.378048041595500e-01 3.35731e-12 3.31193e-10 2 1.260640039979843e+00 1.260640039979210e+00 6.33049e-13 5.92984e-10 3 -6.635269055964318e-01 -6.635269055852191e-01 1.12127e-11 2.34443e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.488669134863514e-01 4.488669134923048e-01 5.95335e-12 9.45479e-11 2 -2.515489954047682e+00 -2.515489954031993e+00 1.56888e-11 1.26733e-10 3 6.081791718091064e-01 6.081791718115206e-01 2.41418e-12 5.41607e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.172065359860150e-01 -9.172065359869827e-01 9.67670e-13 3.64844e-09 * 2 9.265111107205074e-01 9.265111107272591e-01 6.75171e-12 2.10378e-09 3 -2.227615638886256e-01 -2.227615638889943e-01 3.68705e-13 2.52700e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.358828516695176e-01 -6.358828517214679e-01 5.19502e-11 2.44641e-11 2 -1.566409062800846e+00 -1.566409062849102e+00 4.82556e-11 1.37096e-10 3 8.653191276304799e-01 8.653191276267935e-01 3.68638e-12 8.32514e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 5.012655242994551e-01 5.012655242736695e-01 2.57856e-11 6.79473e-11 2 1.179007987102719e+00 1.179007987111817e+00 9.09783e-12 1.21235e-10 3 -3.820602840135046e-01 -3.820602840248210e-01 1.13164e-11 1.15408e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.791665300194945e-01 6.791665299877205e-01 3.17739e-11 2.28619e-09 2 -1.363139532306538e+00 -1.363139532256094e+00 5.04436e-11 3.38426e-10 3 7.848462096793316e-01 7.848462096710285e-01 8.30314e-12 3.11574e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.394734111837599e-01 4.394734111506972e-01 3.30628e-11 3.42248e-10 2 8.779011734973301e-01 8.779011737539112e-01 2.56581e-10 1.72014e-10 3 6.021351159642293e-01 6.021351158836764e-01 8.05529e-11 1.73476e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 8.35358e-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 = Cu | a0 = 3.619999885559082 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.370962614785235e-02 6.370962613670972e-02 1.11426e-11 6.09794e-11 2 3.173446682726763e-01 3.173446682784139e-01 5.73758e-12 6.05296e-11 3 8.517962565897777e-02 8.517962567178405e-02 1.28063e-11 5.57095e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.681575123441206e-01 9.681575123434403e-01 6.80345e-13 1.05960e-10 2 9.981267367184267e-02 9.981267368896661e-02 1.71239e-11 2.40228e-09 * 3 -1.202658358619089e-01 -1.202658358453036e-01 1.66053e-11 6.06302e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.156400439781668e+00 1.156400439769479e+00 1.21883e-11 1.80055e-10 2 2.739911200307057e-01 2.739911200502911e-01 1.95854e-11 1.46124e-10 3 -3.370300671039169e-01 -3.370300670983963e-01 5.52058e-12 5.42209e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.160964935113450e-01 -6.160964934901969e-01 2.11481e-11 2.40497e-10 2 -8.400142089412331e-01 -8.400142089792088e-01 3.79756e-11 2.48912e-10 3 1.151104941264108e+00 1.151104941276059e+00 1.19516e-11 1.33415e-09 * ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.965989075279134e+00 -1.965989075294857e+00 1.57221e-11 1.16603e-10 2 -1.491932162659126e+00 -1.491932162687782e+00 2.86557e-11 1.74925e-10 3 8.805566605368212e-02 8.805566601872972e-02 3.49524e-11 1.99928e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.342569365194701e+00 1.342569365200075e+00 5.37392e-12 2.49252e-10 2 2.174338468101067e+00 2.174338468108031e+00 6.96376e-12 2.36359e-10 3 -3.955682192726271e-02 -3.955682188716458e-02 4.00981e-11 3.00475e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.772342032880767e-01 8.772342032822069e-01 5.86975e-12 9.01638e-11 2 -9.612326527812366e-01 -9.612326527481446e-01 3.30920e-11 1.02900e-10 3 2.765068113512576e-01 2.765068113289272e-01 2.23304e-11 3.11071e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.623031167554780e+00 -1.623031167547514e+00 7.26619e-12 2.02037e-10 2 1.616017555706576e+00 1.616017555697212e+00 9.36429e-12 1.09328e-09 3 3.134998423456266e-01 3.134998423568151e-01 1.11886e-11 1.81077e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.912238337216979e-01 3.912238337244380e-01 2.74009e-12 8.01868e-10 2 8.577178007622537e-01 8.577178008027065e-01 4.04529e-11 1.25652e-10 3 -2.071053874095183e-01 -2.071053873962023e-01 1.33160e-11 2.04596e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.578396182560251e-01 -3.578396182572479e-01 1.22274e-12 5.79525e-11 2 -5.871725154134174e-01 -5.871725154050165e-01 8.40095e-12 3.78684e-11 3 6.366267203081345e-01 6.366267203290243e-01 2.08898e-11 1.27268e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.009200108884577e-01 5.009200109019237e-01 1.34660e-11 3.50067e-10 2 7.389919563090324e-01 7.389919562726281e-01 3.64042e-11 1.51963e-10 3 -1.249169058131028e+00 -1.249169058143846e+00 1.28184e-11 2.32920e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.962441143808333e-01 6.962441143772288e-01 3.60456e-12 7.15413e-10 2 -4.964118006226279e-01 -4.964118006308306e-01 8.20272e-12 2.19581e-10 3 -2.972626143996274e-02 -2.972626142491357e-02 1.50492e-11 4.50570e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.552871389178475e-01 1.552871389183165e-01 4.69041e-13 8.92882e-11 2 -3.804355632171254e-01 -3.804355632045339e-01 1.25915e-11 3.46333e-11 3 7.202072365856479e-01 7.202072365784020e-01 7.24587e-12 1.04968e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.794694086015681e-02 -7.794694085453244e-02 5.62438e-12 9.77485e-11 2 2.083587322565326e-01 2.083587322371241e-01 1.94084e-11 4.50083e-11 3 -5.099278166614980e-01 -5.099278166652044e-01 3.70637e-12 4.53941e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.616208533630756e-01 4.616208533728481e-01 9.77257e-12 1.09660e-09 2 -1.722507228197377e+00 -1.722507228191761e+00 5.61573e-12 5.52223e-11 3 2.697018701068061e-01 2.697018701107948e-01 3.98875e-12 2.30352e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.507118640927345e+00 -1.507118640960361e+00 3.30154e-11 5.64113e-09 * 2 6.591918727073327e-01 6.591918727159131e-01 8.58036e-12 1.16698e-10 3 -4.860324121233603e-01 -4.860324121486491e-01 2.52888e-11 6.85483e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.942917279527897e-01 -3.942917279850518e-01 3.22621e-11 1.56073e-10 2 5.046951849948406e-01 5.046951849998705e-01 5.02998e-12 2.20521e-09 * 3 6.126156722649881e-01 6.126156722307130e-01 3.42751e-11 3.60207e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.953310039131976e-01 4.953310039119882e-01 1.20942e-12 5.74746e-11 2 -2.965589553586025e+00 -2.965589553519648e+00 6.63771e-11 9.79215e-10 3 -1.356489020006370e+00 -1.356489020050626e+00 4.42562e-11 1.23761e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.290878196740185e-01 3.290878196679508e-01 6.06770e-12 7.57329e-11 2 -3.346711872072691e-01 -3.346711872196834e-01 1.24143e-11 1.16179e-09 3 -3.775676854248794e-01 -3.775676854996319e-01 7.47525e-11 3.01666e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.562391032254546e-01 -2.562391031775466e-01 4.79080e-11 1.74173e-10 2 -6.454928767384664e-01 -6.454928767404232e-01 1.95677e-12 3.11257e-10 3 3.377399318057395e-01 3.377399317852915e-01 2.04480e-11 3.70493e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.371466869962466e-02 -1.371466869740350e-02 2.22116e-12 1.34490e-10 2 6.082260706900885e-01 6.082260707008945e-01 1.08060e-11 1.31581e-10 3 1.803772689715679e-01 1.803772689855225e-01 1.39546e-11 1.84537e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.467170676379543e-02 3.467170680369032e-02 3.98949e-11 1.12428e-09 2 -1.425768401469273e+00 -1.425768401472555e+00 3.28182e-12 1.23202e-10 3 -1.274705119152149e+00 -1.274705119112458e+00 3.96905e-11 2.32311e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.831856292118213e-01 -5.831856291687412e-01 4.30801e-11 1.63097e-10 2 5.288417169507099e-01 5.288417169505956e-01 1.14353e-13 1.59414e-10 3 -5.294713607166625e-01 -5.294713606502803e-01 6.63821e-11 8.40777e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.827934296234846e-01 -1.827934296533024e-01 2.98178e-11 6.28747e-11 2 -3.780679103269218e-01 -3.780679103527416e-01 2.58198e-11 1.50780e-10 3 -1.354676428503052e-01 -1.354676428276953e-01 2.26099e-11 3.50192e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.149249457051385e+00 -1.149249457050917e+00 4.68292e-13 5.15903e-10 2 1.208216804075654e+00 1.208216804083252e+00 7.59814e-12 5.05240e-09 * 3 -1.072239927904638e+00 -1.072239927873089e+00 3.15497e-11 3.76729e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.346690147707250e-01 -7.346690146735317e-01 9.71933e-11 7.03801e-10 2 7.398000664604277e-01 7.398000664120693e-01 4.83584e-11 1.07119e-09 3 2.078195561820557e-01 2.078195561618509e-01 2.02048e-11 3.34627e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 8.571901197428129e-02 8.571901196047274e-02 1.38086e-11 1.18179e-09 2 1.633958959761478e+00 1.633958959727434e+00 3.40443e-11 1.01311e-10 3 2.859570811362289e+00 2.859570811396384e+00 3.40949e-11 7.19620e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 5.368640088160119e-01 5.368640088075189e-01 8.49298e-12 2.60247e-11 2 -5.292905895379196e-01 -5.292905895320587e-01 5.86098e-12 3.33817e-11 3 -6.006404648437955e-01 -6.006404648370708e-01 6.72473e-12 1.04313e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 8.955076550661045e-01 8.955076550697343e-01 3.62976e-12 9.41213e-10 2 -1.305412156035659e+00 -1.305412156013634e+00 2.20257e-11 1.91041e-10 3 -1.100279819920086e+00 -1.100279819921111e+00 1.02474e-12 7.28360e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.376619133505939e+00 1.376619133550921e+00 4.49822e-11 5.33926e-11 2 1.774811270692611e-01 1.774811270696379e-01 3.76837e-13 1.31169e-10 3 -7.064700617471189e-01 -7.064700617942097e-01 4.70908e-11 9.12354e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.191565050737262e-01 1.191565050657186e-01 8.00761e-12 3.33435e-10 2 1.229836886714906e+00 1.229836886661380e+00 5.35252e-11 1.23523e-10 3 1.086929137087436e+00 1.086929137068660e+00 1.87759e-11 2.05372e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.024158975891332e+00 -1.024158975782962e+00 1.08370e-10 1.78482e-10 2 4.871771421982936e-01 4.871771422266469e-01 2.83533e-11 2.94963e-10 3 1.306209671876144e+00 1.306209671882612e+00 6.46838e-12 4.99303e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.15065e-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 = Fe | a0 = 3.593729019165039 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.833061561251943e-01 3.833061561372655e-01 1.20712e-11 2.74571e-11 2 -4.422791980732749e-01 -4.422791980830552e-01 9.78023e-12 1.11922e-10 3 4.940700484002437e-01 4.940700483859062e-01 1.43375e-11 3.98076e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.206839749580485e+00 2.206839749581830e+00 1.34559e-12 1.43510e-10 2 1.287131467276864e+00 1.287131467278337e+00 1.47349e-12 1.30527e-10 3 -1.383415610555882e+00 -1.383415610616611e+00 6.07290e-11 2.96244e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.804213946809191e-01 -6.804213946708205e-01 1.00986e-11 2.78190e-10 2 6.442352794151368e-01 6.442352793827811e-01 3.23557e-11 3.48322e-10 3 -5.619889095790407e-01 -5.619889096266214e-01 4.75807e-11 2.80835e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.272209007858151e+00 -1.272209007851198e+00 6.95333e-12 1.74263e-08 * 2 3.170359585553324e-01 3.170359585359750e-01 1.93574e-11 6.72781e-11 3 2.402574857141376e+00 2.402574857158983e+00 1.76072e-11 5.10063e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 6.041976153894427e-01 6.041976154235460e-01 3.41033e-11 1.37946e-10 2 7.166420889999450e-01 7.166420890001703e-01 2.25375e-13 4.87512e-10 3 1.272455966760818e+00 1.272455966709559e+00 5.12588e-11 2.38831e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.443883675986025e+00 -1.443883675991928e+00 5.90350e-12 6.78420e-11 2 1.161187614097457e-01 1.161187613956701e-01 1.40756e-11 5.90977e-11 3 1.288275072090335e+00 1.288275072070751e+00 1.95832e-11 3.73468e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.345609340324557e+00 -1.345609340320070e+00 4.48730e-12 1.62017e-11 2 1.116526279619388e+00 1.116526279622269e+00 2.88058e-12 6.32363e-11 3 -3.665315985945428e-02 -3.665315986052945e-02 1.07517e-12 4.55185e-08 * ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.455431370626755e+00 -3.455431370615906e+00 1.08491e-11 1.62508e-10 2 -6.291530056197310e-02 -6.291530058891012e-02 2.69370e-11 7.70803e-11 3 -1.391012189991889e+00 -1.391012189985686e+00 6.20326e-12 8.78242e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 9.765982842410528e-01 9.765982842392217e-01 1.83109e-12 7.74283e-09 * 2 -5.918914847071791e-02 -5.918914845985566e-02 1.08622e-11 8.78416e-11 3 1.508546885130333e+00 1.508546885128051e+00 2.28195e-12 3.87819e-08 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.784454451427708e+00 -1.784454451428965e+00 1.25766e-12 1.93777e-10 2 5.112514696682124e-02 5.112514692042515e-02 4.63961e-11 9.03284e-11 3 7.096500315150673e-01 7.096500314899846e-01 2.50827e-11 8.51944e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.263720827335969e+00 2.263720827349467e+00 1.34985e-11 2.24373e-10 2 -2.517277083313718e+00 -2.517277083339495e+00 2.57767e-11 4.29472e-10 3 -3.046278778950939e+00 -3.046278778920728e+00 3.02114e-11 9.75788e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.551164011552087e+00 -1.551164011553645e+00 1.55853e-12 1.11995e-10 2 -8.757485222578522e-01 -8.757485222517758e-01 6.07636e-12 4.07874e-11 3 -2.244137702067026e+00 -2.244137702070542e+00 3.51585e-12 1.73799e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.127343986285914e+00 1.127343986342332e+00 5.64173e-11 2.05951e-10 2 -1.671956526466766e+00 -1.671956526463196e+00 3.57048e-12 4.40576e-10 3 -9.638279537979143e-02 -9.638279535130741e-02 2.84840e-11 2.91297e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.789811747127929e-01 -3.789811747119516e-01 8.41271e-13 9.35157e-11 2 3.354153426528295e+00 3.354153426622117e+00 9.38223e-11 1.73575e-10 3 -3.230851988850703e+00 -3.230851988841597e+00 9.10694e-12 1.45856e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.169233441813716e+00 -1.169233441909298e+00 9.55820e-11 4.82385e-10 2 -5.652222529875423e+00 -5.652222529903954e+00 2.85310e-11 1.44484e-10 3 3.302446686835840e+00 3.302446687117308e+00 2.81469e-10 7.06947e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.805686753959663e-01 6.805686754151977e-01 1.92314e-11 1.85269e-10 2 -8.313695745657816e-02 -8.313695746386308e-02 7.28492e-12 2.13552e-11 3 1.068791886952764e+00 1.068791886958954e+00 6.18927e-12 8.41973e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.799022275154849e+00 1.799022275141485e+00 1.33642e-11 7.08024e-10 2 1.674329982299480e+00 1.674329982306802e+00 7.32148e-12 8.14724e-11 3 -1.110301007701288e-01 -1.110301007716758e-01 1.54697e-12 2.68614e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.363956840903627e+00 3.363956841104626e+00 2.01000e-10 4.18703e-09 * 2 -5.728231378163675e+00 -5.728231378188184e+00 2.45093e-11 8.26984e-09 * 3 -6.594474683602000e+00 -6.594474683571782e+00 3.02176e-11 2.02926e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.358246511552727e+00 -1.358246511772480e+00 2.19753e-10 1.81583e-10 2 9.509926718422105e-01 9.509926718677056e-01 2.54952e-11 4.86248e-10 3 -7.954152017372406e-01 -7.954152017610905e-01 2.38499e-11 3.22184e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.544830448779714e+00 -2.544830448803529e+00 2.38143e-11 1.09108e-10 2 -4.236259778390805e+00 -4.236259778414127e+00 2.33227e-11 4.71706e-10 3 2.378946685435246e+00 2.378946685444026e+00 8.77964e-12 2.20263e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.302953512000083e+00 1.302953512001140e+00 1.05693e-12 5.60188e-10 2 2.466654050221265e-01 2.466654049753127e-01 4.68138e-11 1.35471e-10 3 -6.835442422637712e-02 -6.835442421369953e-02 1.26776e-11 1.29265e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.696358110020977e+00 6.696358109985159e+00 3.58185e-11 5.65454e-10 2 -3.352996982685841e+00 -3.352996982693628e+00 7.78666e-12 1.53204e-10 3 3.644478941700285e-01 3.644478943605861e-01 1.90558e-10 8.20611e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.312305360024897e-01 -6.312305359626208e-01 3.98689e-11 2.01247e-10 2 7.110265601507626e-01 7.110265601477228e-01 3.03979e-12 4.60896e-11 3 -1.411003865123743e+00 -1.411003865110617e+00 1.31255e-11 9.35745e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.102578667953649e+00 -1.102578667975191e+00 2.15417e-11 1.06679e-09 2 1.282349170092379e+00 1.282349170383828e+00 2.91449e-10 3.52988e-09 * 3 5.901357466298872e-01 5.901357465630318e-01 6.68554e-11 3.31929e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.534245954167472e+00 -2.534245954142601e+00 2.48708e-11 3.59592e-11 2 2.861225316369765e+00 2.861225316405815e+00 3.60498e-11 2.67605e-10 3 -1.798551626332545e+00 -1.798551626335513e+00 2.96829e-12 2.10372e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.902757848861214e+00 2.902757848917307e+00 5.60929e-11 2.43078e-10 2 1.368057871532611e+00 1.368057871627698e+00 9.50870e-11 5.22624e-10 3 4.882607162522947e+00 4.882607162522543e+00 4.04121e-13 9.21426e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.164916385984412e+00 2.164916385961875e+00 2.25371e-11 4.09151e-10 2 6.047513006345236e+00 6.047513006390166e+00 4.49303e-11 2.04249e-10 3 5.358785661373468e+00 5.358785661393378e+00 1.99094e-11 1.59060e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.421230566334851e-01 8.421230566277333e-01 5.75173e-12 2.26167e-10 2 -1.131045995069621e+00 -1.131045995062871e+00 6.74971e-12 2.46110e-10 3 -1.320508965122935e+00 -1.320508965149476e+00 2.65410e-11 2.42972e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.297745198653932e+00 -4.297745198566077e+00 8.78551e-11 9.06859e-10 2 3.046899554432119e+00 3.046899554385472e+00 4.66462e-11 8.26779e-10 3 -1.272583232893691e+00 -1.272583232923846e+00 3.01548e-11 1.03006e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.159279455072894e+00 -1.159279455075408e+00 2.51354e-12 7.38387e-11 2 -5.510830917872126e-02 -5.510830917566970e-02 3.05157e-12 8.51552e-09 * 3 1.032573982031958e+00 1.032573982045040e+00 1.30824e-11 1.67113e-08 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.502333010954370e-01 -8.502333012646438e-01 1.69207e-10 9.05902e-10 2 -2.031152052011290e-01 -2.031152051988285e-01 2.30047e-12 1.72356e-10 3 -7.584487427346551e-01 -7.584487427061278e-01 2.85273e-11 2.02332e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.451146183483514e-01 2.451146183300209e-01 1.83305e-11 1.64888e-10 2 2.794549683078809e-01 2.794549682500271e-01 5.78537e-11 4.98839e-10 3 -5.332165892122709e-01 -5.332165891432953e-01 6.89756e-11 4.04988e-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 = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 9.07500e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 4.518424987792969 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.655124052620703e-01 -1.655124052779664e-01 1.58961e-11 6.13797e-11 2 -1.559762649043281e-01 -1.559762649028455e-01 1.48265e-12 4.83838e-11 3 -4.462353876474700e-02 -4.462353876370297e-02 1.04403e-12 1.60987e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.766944977287240e-01 -1.766944977250120e-01 3.71198e-12 4.02879e-11 2 6.205470416158936e-01 6.205470416108195e-01 5.07405e-12 4.40740e-11 3 -9.398292536040888e-01 -9.398292536049010e-01 8.12239e-13 4.29143e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.969855307165002e-01 -1.969855307130829e-01 3.41735e-12 1.28966e-10 2 -8.817819341507269e-01 -8.817819341537319e-01 3.00493e-12 6.08785e-11 3 5.403479253003034e-01 5.403479253233219e-01 2.30185e-11 5.32684e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.454657891071974e-01 -4.454657891074928e-01 2.95430e-13 5.44696e-11 2 6.260892920530442e-02 6.260892920264410e-02 2.66032e-12 4.71838e-11 3 2.247995313600386e-01 2.247995313596777e-01 3.60906e-13 3.32409e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 1.630896311255478e-01 1.630896311189494e-01 6.59842e-12 2.56219e-11 2 -3.681980939163124e-01 -3.681980939149722e-01 1.34021e-12 1.46622e-11 3 -2.287049905647122e-01 -2.287049905615100e-01 3.20222e-12 3.38298e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.021232747132321e-01 1.021232747172179e-01 3.98583e-12 2.09137e-11 2 2.094072465905104e-01 2.094072465963517e-01 5.84133e-12 4.45280e-11 3 1.444630141417082e-04 1.444630148441416e-04 7.02433e-13 3.38229e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.079705505259951e-02 1.079705505211495e-02 4.84553e-13 9.66073e-12 2 2.078425399287434e-02 2.078425399468686e-02 1.81253e-12 2.75753e-11 3 2.185041196189526e-01 2.185041196180828e-01 8.69804e-13 1.47300e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.865202170509609e-01 5.865202170559513e-01 4.99034e-12 8.88034e-12 2 3.124089017198201e-01 3.124089017174729e-01 2.34718e-12 2.52546e-11 3 3.253878532475722e-01 3.253878532516539e-01 4.08173e-12 5.74821e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.174960258595233e-01 -2.174960258583269e-01 1.19640e-12 7.50778e-11 2 9.631907286029222e-02 9.631907286039783e-02 1.05610e-13 1.28688e-10 3 -2.950108755051490e-01 -2.950108755086409e-01 3.49182e-12 3.91686e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 2.211074758550605e-01 2.211074758425320e-01 1.25286e-11 2.90048e-11 2 1.792611944397210e-01 1.792611944400828e-01 3.61877e-13 4.43276e-11 3 -3.876771625999921e-01 -3.876771626009700e-01 9.77940e-13 2.96120e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.571583265784472e-01 -1.571583265844945e-01 6.04733e-12 1.23522e-10 2 -4.307951777655636e-01 -4.307951777671734e-01 1.60971e-12 1.05027e-09 * 3 2.687657482946721e-01 2.687657482971205e-01 2.44843e-12 2.87893e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.266041881842141e-01 -3.266041881733405e-01 1.08736e-11 1.37455e-10 2 4.928761782148657e-02 4.928761782023138e-02 1.25518e-12 1.86945e-11 3 2.623549831288448e-01 2.623549831219174e-01 6.92740e-12 5.00551e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.293477672909963e-01 -1.293477672861386e-01 4.85761e-12 1.67323e-10 2 -2.775159678318780e-01 -2.775159678480547e-01 1.61767e-11 7.69403e-11 3 -4.713586937500497e-01 -4.713586937522394e-01 2.18975e-12 1.93832e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.737569281125460e-01 1.737569281326737e-01 2.01277e-11 1.42488e-10 2 1.616900087824293e-01 1.616900087892296e-01 6.80028e-12 4.44332e-10 * 3 -1.361765726524813e-02 -1.361765726837814e-02 3.13001e-12 6.41158e-10 * ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.306468899619623e-01 3.306468899650927e-01 3.13038e-12 4.87865e-10 * 2 -1.275470407190751e-01 -1.275470407161951e-01 2.87997e-12 2.75445e-11 3 8.012815197812738e-03 8.012815192156238e-03 5.65650e-12 3.04562e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.541428003917327e-01 3.541428003863858e-01 5.34683e-12 1.35223e-10 2 6.219618030234402e-01 6.219618030207286e-01 2.71161e-12 1.06940e-11 3 1.398942663296738e-01 1.398942663223948e-01 7.27898e-12 5.15439e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.421572679729566e-01 -2.421572679715008e-01 1.45584e-12 2.52346e-11 2 -2.020999463966806e-01 -2.020999464060768e-01 9.39615e-12 9.47372e-11 3 -3.056494805511581e-01 -3.056494805525609e-01 1.40282e-12 9.14524e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.964679733139186e-01 -4.964679733071469e-01 6.77169e-12 1.72903e-11 2 -1.487416602195316e-01 -1.487416602266743e-01 7.14265e-12 1.48508e-09 * 3 -6.290083982716346e-01 -6.290083982642538e-01 7.38076e-12 4.21242e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.975476550589765e-01 2.975476550619267e-01 2.95014e-12 9.02374e-11 2 -2.919972041433833e-01 -2.919972041410390e-01 2.34424e-12 2.38075e-11 3 2.473016667410675e-01 2.473016667399263e-01 1.14120e-12 3.87979e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.842029687147385e-01 -3.842029687086287e-01 6.10978e-12 1.22627e-10 2 2.381823977366422e-01 2.381823977352698e-01 1.37237e-12 1.69794e-11 3 2.592717116655547e-01 2.592717116686142e-01 3.05950e-12 1.47730e-09 * ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.409118626355001e-01 4.409118626574338e-01 2.19336e-11 8.00828e-11 2 -5.235256431369616e-01 -5.235256431424566e-01 5.49505e-12 3.61783e-10 3 4.614105100256845e-02 4.614105100448898e-02 1.92053e-12 7.09670e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.395962324172179e-01 2.395962324152112e-01 2.00667e-12 1.38302e-11 2 -2.500638385283980e-01 -2.500638385239382e-01 4.45977e-12 7.75771e-10 * 3 -7.114001756938443e-02 -7.114001757111482e-02 1.73039e-12 5.10675e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.007331498139232e-01 -2.007331498125931e-01 1.33007e-12 6.62570e-12 2 1.986431469882833e-01 1.986431469888974e-01 6.14064e-13 1.97188e-11 3 -2.114673117995051e-01 -2.114673118005597e-01 1.05452e-12 1.38241e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.889300053556273e-01 5.889300053649251e-01 9.29778e-12 7.70974e-11 2 -9.215396120199352e-01 -9.215396120226905e-01 2.75535e-12 5.83520e-10 * 3 9.927162590783074e-01 9.927162590446145e-01 3.36929e-11 3.70070e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -5.722239397553313e-01 -5.722239397351531e-01 2.01782e-11 1.01671e-10 2 -3.305991276844908e-01 -3.305991276889363e-01 4.44550e-12 1.09570e-10 3 -2.591599492621858e-01 -2.591599492722098e-01 1.00240e-11 1.22724e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 7.140686450421500e-02 7.140686450047316e-02 3.74184e-12 6.48861e-11 2 7.430604872899923e-01 7.430604873047290e-01 1.47367e-11 8.79726e-10 * 3 -1.577633983520183e-02 -1.577633981444116e-02 2.07607e-11 3.48891e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -7.176932036576988e-01 -7.176932036541632e-01 3.53562e-12 9.76004e-11 2 5.141484699397511e-01 5.141484699637100e-01 2.39589e-11 3.47521e-11 3 9.793328334275323e-01 9.793328334354274e-01 7.89513e-12 3.76303e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.150190766789070e-02 3.150190767360021e-02 5.70950e-12 9.05103e-11 2 3.255645637593309e-02 3.255645637730930e-02 1.37621e-12 1.51426e-11 3 4.880142216393923e-02 4.880142216188139e-02 2.05783e-12 5.44415e-12 ----------------------------------------------------------------------------------------------------- 29 Mg 1 5.094853167251665e-01 5.094853167229791e-01 2.18736e-12 6.60816e-11 2 3.903082223197163e-01 3.903082223189651e-01 7.51232e-13 2.35976e-10 3 -9.637567187367477e-01 -9.637567188036957e-01 6.69480e-11 1.76388e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.109708967785969e-01 1.109708967818004e-01 3.20348e-12 1.16588e-11 2 9.197861368466459e-02 9.197861369230191e-02 7.63732e-12 4.66846e-10 * 3 -1.381369872068573e-01 -1.381369872053552e-01 1.50208e-12 2.51771e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.387228391891241e-01 2.387228391658076e-01 2.33165e-11 2.67847e-10 2 -4.923378396245993e-02 -4.923378395587907e-02 6.58086e-12 1.09344e-10 3 1.348960211068905e-01 1.348960211198839e-01 1.29934e-11 7.10756e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -4.251481863971684e-02 -4.251481864459436e-02 4.87752e-12 9.93065e-12 2 4.164614309929709e-01 4.164614309932175e-01 2.46581e-13 1.83307e-09 * 3 2.782447046087902e-01 2.782447046124675e-01 3.67728e-12 6.04123e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 4.86238e-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 = Si | a0 = 4.149619102478027 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.186521202522083e+00 1.186521202525825e+00 3.74123e-12 2.95381e-11 2 1.592175731059198e+00 1.592175731052196e+00 7.00151e-12 6.91868e-10 3 1.599220838729207e+00 1.599220838738153e+00 8.94640e-12 1.18938e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.112520222104018e+00 1.112520222116157e+00 1.21387e-11 1.29171e-10 2 -2.863639046676017e+00 -2.863639046679440e+00 3.42304e-12 3.02811e-11 3 -1.056664323023880e+00 -1.056664323046766e+00 2.28861e-11 1.82447e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.189442450008601e+00 1.189442449988403e+00 2.01981e-11 8.51730e-11 2 -5.028596056578750e-01 -5.028596056651549e-01 7.27984e-12 1.03253e-10 3 3.621285320860115e-01 3.621285320664701e-01 1.95414e-11 8.01124e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.485502317972709e+00 -1.485502317960275e+00 1.24338e-11 2.69681e-10 2 2.076322884587456e+00 2.076322884545840e+00 4.16156e-11 1.02063e-10 3 -2.291706860501102e+00 -2.291706860508849e+00 7.74669e-12 1.26152e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 -1.376545929686883e+00 -1.376545929664084e+00 2.27989e-11 1.46254e-11 2 2.890402231196819e+00 2.890402231193322e+00 3.49720e-12 8.93969e-11 3 1.784799368748765e+00 1.784799368778141e+00 2.93763e-11 6.85858e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.540897946551410e+00 -1.540897946546476e+00 4.93472e-12 7.94429e-11 2 -4.768934890728888e-01 -4.768934890891788e-01 1.62900e-11 9.07630e-11 3 9.879452567346887e-01 9.879452567140923e-01 2.05964e-11 8.32965e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.881377448140406e+00 2.881377448135158e+00 5.24869e-12 2.51517e-10 2 -2.304952618684159e+00 -2.304952618640103e+00 4.40554e-11 1.62449e-10 3 -9.950728043272847e-01 -9.950728043211573e-01 6.12743e-12 6.06604e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.038389415168637e-01 3.038389415389607e-01 2.20970e-11 1.19200e-10 2 8.676430590451256e-01 8.676430590397997e-01 5.32596e-12 1.78022e-11 3 -1.678577629144024e+00 -1.678577629135682e+00 8.34288e-12 6.16274e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.411045653583923e+00 2.411045653594599e+00 1.06763e-11 6.23872e-10 2 1.281199696068406e+00 1.281199696087488e+00 1.90818e-11 3.33138e-11 3 3.881339856876340e+00 3.881339856898328e+00 2.19886e-11 1.58535e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -3.111181873007928e-01 -3.111181872744895e-01 2.63032e-11 2.53683e-10 2 -1.850893735638886e+00 -1.850893735632191e+00 6.69576e-12 2.94757e-10 3 4.517752089364687e-01 4.517752089533523e-01 1.68836e-11 2.31472e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -5.210475543769402e+00 -5.210475543729170e+00 4.02318e-11 1.68034e-10 2 3.577492503330566e+00 3.577492503333665e+00 3.09885e-12 1.59508e-09 3 7.536421914518237e-01 7.536421914520439e-01 2.20268e-13 5.42785e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 8.226586136006718e-01 8.226586135943338e-01 6.33804e-12 1.17904e-09 2 -1.536114197791506e+00 -1.536114197782259e+00 9.24705e-12 1.43141e-10 3 -1.544207786550825e+00 -1.544207786536945e+00 1.38798e-11 6.96996e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.084780254607398e+00 2.084780254530507e+00 7.68914e-11 1.55543e-10 2 1.796292902938223e+00 1.796292902978335e+00 4.01121e-11 3.17751e-10 3 -2.801411835114089e+00 -2.801411835129144e+00 1.50551e-11 9.10672e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.877283415693682e+00 -2.877283415690722e+00 2.95941e-12 1.33050e-10 2 -9.895314708419695e-01 -9.895314708531044e-01 1.11350e-11 3.97511e-11 3 1.537409730045550e+00 1.537409730029225e+00 1.63258e-11 2.63461e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.634151188288632e+00 1.634151188312418e+00 2.37863e-11 3.61819e-11 2 -2.906987619121186e+00 -2.906987619142397e+00 2.12110e-11 6.56732e-11 3 2.101406795781793e+00 2.101406795788986e+00 7.19291e-12 1.48658e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.509790584716316e+00 -3.509790584648274e+00 6.80411e-11 7.88992e-10 2 1.848655597324777e+00 1.848655597334979e+00 1.02018e-11 1.17960e-10 3 -3.673392460911685e+00 -3.673392460915809e+00 4.12337e-12 1.49952e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 6.754128826656907e-01 6.754128826691278e-01 3.43714e-12 5.38052e-11 2 -3.252923656976192e-01 -3.252923656871606e-01 1.04586e-11 1.13676e-09 3 -2.636772845105789e+00 -2.636772845090424e+00 1.53646e-11 4.76738e-09 * ----------------------------------------------------------------------------------------------------- 18 Si 1 2.685654827859145e-01 2.685654827999773e-01 1.40628e-11 1.23030e-09 2 -4.514004189356091e+00 -4.514004189370092e+00 1.40012e-11 1.44193e-10 3 3.720014810596729e-01 3.720014810299850e-01 2.96879e-11 5.33348e-09 * ----------------------------------------------------------------------------------------------------- 19 Si 1 -8.919153101263853e-01 -8.919153101451549e-01 1.87697e-11 6.27539e-11 2 3.500070597967633e+00 3.500070597971415e+00 3.78186e-12 3.12936e-11 3 1.479707517643069e-01 1.479707517578623e-01 6.44459e-12 5.21141e-09 * ----------------------------------------------------------------------------------------------------- 20 Si 1 3.460259036952487e+00 3.460259036965159e+00 1.26721e-11 2.67790e-11 2 -1.040918467286041e+00 -1.040918467288875e+00 2.83396e-12 8.65479e-11 3 -6.585374156909786e-02 -6.585374156809860e-02 9.99256e-13 4.41915e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -6.055438520474179e-01 -6.055438520346078e-01 1.28101e-11 9.77468e-11 2 1.514449050989026e+00 1.514449050992482e+00 3.45612e-12 4.33229e-11 3 1.893930346818747e+00 1.893930346796497e+00 2.22495e-11 1.65491e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.615998030384264e+00 -1.615998030362198e+00 2.20661e-11 2.08322e-09 2 7.437932229587133e-01 7.437932229611232e-01 2.40985e-12 1.24111e-09 3 1.123247296463088e+00 1.123247296458347e+00 4.74132e-12 5.40756e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.083820044169858e+00 -1.083820044168668e+00 1.19038e-12 4.62672e-11 2 1.236764509955998e+00 1.236764509947049e+00 8.94884e-12 6.10107e-10 3 -1.502491123691008e+00 -1.502491123691880e+00 8.71969e-13 6.33544e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.024291001802041e+00 2.024291001802052e+00 1.15463e-14 7.10285e-11 2 -2.569863940011589e+00 -2.569863939998452e+00 1.31375e-11 8.97455e-11 3 1.929697310417718e+00 1.929697310408649e+00 9.06875e-12 9.67013e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 1.861202886308267e+00 1.861202886271294e+00 3.69731e-11 1.79337e-10 2 1.455294413384463e+00 1.455294413391382e+00 6.91958e-12 6.31508e-11 3 1.861893025036363e+00 1.861893025044729e+00 8.36575e-12 7.14582e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.116831552176559e+00 -1.116831552129155e+00 4.74045e-11 4.85946e-10 2 -2.431560933943687e+00 -2.431560933936428e+00 7.25908e-12 1.30398e-09 3 1.955464211109419e+00 1.955464211075179e+00 3.42395e-11 2.26937e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -3.863249389199066e+00 -3.863249389184425e+00 1.46412e-11 5.39475e-10 2 3.803995869078365e+00 3.803995869067335e+00 1.10307e-11 2.27925e-10 3 9.360534530295744e-01 9.360534530924461e-01 6.28717e-11 4.84813e-09 * ----------------------------------------------------------------------------------------------------- 28 Si 1 1.477802573533815e+00 1.477802573534512e+00 6.97220e-13 1.19265e-10 2 -1.423154031544099e+00 -1.423154031545955e+00 1.85629e-12 3.83732e-10 3 -1.487238713442877e+00 -1.487238713443572e+00 6.95222e-13 1.12218e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.721930225871411e-01 2.721930226110437e-01 2.39026e-11 2.02557e-10 2 2.212560376845589e+00 2.212560376803004e+00 4.25850e-11 1.02176e-09 3 -3.790921594587445e+00 -3.790921594548527e+00 3.89178e-11 1.24775e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.372615369929506e+00 2.372615369957788e+00 2.82818e-11 1.06581e-10 2 -1.703108813544525e+00 -1.703108813529691e+00 1.48341e-11 2.50782e-09 * 3 2.994862120920142e+00 2.994862120922438e+00 2.29550e-12 1.39656e-09 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.745726173730846e-01 1.745726173835655e-01 1.04809e-11 1.24058e-09 2 -8.092551941625191e-01 -8.092551941692323e-01 6.71319e-12 8.95894e-10 3 -1.087235858923183e+00 -1.087235858895592e+00 2.75908e-11 1.65023e-09 ----------------------------------------------------------------------------------------------------- 32 Si 1 -7.242787445157985e-01 -7.242787445179603e-01 2.16172e-12 3.23798e-10 2 -2.148082927699697e+00 -2.148082927733519e+00 3.38227e-11 5.52340e-10 3 -2.063240199117390e+00 -2.063240199128353e+00 1.09637e-11 8.07321e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 8.78149e-11 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 Cu Fe Mg Si | a0 = 4.043326480611723 | (Configuration in file "config-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.693700014557863e+00 2.693700014558234e+00 3.71259e-13 2.64144e-12 2 1.439073882742687e+00 1.439073882739587e+00 3.10063e-12 5.11196e-10 3 -9.064941660070414e-02 -9.064941660366227e-02 2.95813e-12 5.72978e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.077984394458243e+00 -1.077984394459176e+00 9.33476e-13 2.76033e-11 2 -2.216663805448504e+00 -2.216663805444000e+00 4.50440e-12 1.71676e-11 3 -1.127588358435827e+00 -1.127588358422910e+00 1.29177e-11 6.98070e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.335853613496825e-01 1.335853613496918e-01 9.35363e-15 2.83142e-11 2 9.766646455556698e-01 9.766646455514065e-01 4.26326e-12 3.36868e-11 3 1.823595937136259e-02 1.823595936806984e-02 3.29274e-12 2.48137e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.591506269158699e+00 -1.591506269143757e+00 1.49416e-11 6.50555e-11 2 1.494736885471177e+00 1.494736885472964e+00 1.78724e-12 6.88194e-11 3 1.946626577375938e+00 1.946626577367051e+00 8.88711e-12 1.13792e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 -6.310268997562283e-01 -6.310268997602624e-01 4.03411e-12 1.09180e-10 2 -1.477244849965157e+00 -1.477244849973165e+00 8.00848e-12 2.81359e-11 3 -9.021320439454527e-01 -9.021320439437268e-01 1.72584e-12 1.95468e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.503365215477673e+00 1.503365215521230e+00 4.35578e-11 9.71809e-11 2 9.246632614559681e-02 9.246632613772292e-02 7.87390e-12 1.17255e-10 3 -1.653912138006408e+00 -1.653912138009173e+00 2.76446e-12 1.23778e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.087718966439240e+00 2.087718966434690e+00 4.55014e-12 9.78639e-11 2 -3.440221476817531e+00 -3.440221476871768e+00 5.42375e-11 1.51601e-10 3 -1.188089111625015e+00 -1.188089111603584e+00 2.14311e-11 4.17980e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -4.996276723062135e+00 -4.996276723152786e+00 9.06510e-11 1.65834e-10 2 1.958907902703225e+00 1.958907902709232e+00 6.00764e-12 2.71348e-10 3 2.554056166891252e+00 2.554056166891844e+00 5.91083e-13 3.82858e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 9.725973925867403e-01 9.725973925908801e-01 4.13980e-12 1.80439e-11 2 -7.979702990380555e-01 -7.979702990332894e-01 4.76608e-12 5.29773e-11 3 1.672804195836389e+00 1.672804195833688e+00 2.70095e-12 3.70297e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.750996505864764e+00 2.750996505860325e+00 4.43912e-12 9.46327e-11 2 -1.156567355720176e+00 -1.156567355727248e+00 7.07212e-12 1.71765e-09 * 3 -1.605806225526698e+00 -1.605806225539215e+00 1.25164e-11 4.50839e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.985479220588246e+00 -3.985479220620280e+00 3.20339e-11 7.96190e-11 2 -1.466633466120352e+00 -1.466633466199266e+00 7.89144e-11 2.81032e-10 3 -8.098049404282117e-01 -8.098049404020456e-01 2.61661e-11 3.05633e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.067260578791217e-01 -2.067260578837880e-01 4.66630e-12 2.65294e-11 2 -2.320302872621617e-01 -2.320302872732197e-01 1.10580e-11 3.27099e-11 3 8.412807192332311e-01 8.412807192506613e-01 1.74302e-11 4.92835e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.590109962564846e+00 -3.590109962541697e+00 2.31495e-11 9.42354e-10 2 1.855330161125792e+00 1.855330161151560e+00 2.57685e-11 1.65326e-10 3 -2.051814213704148e+00 -2.051814213716159e+00 1.20113e-11 2.88134e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.462847818254342e-01 2.462847818252752e-01 1.59012e-13 9.66895e-11 2 2.151704743859194e-01 2.151704743737283e-01 1.21911e-11 6.80032e-11 3 3.353114524809699e-01 3.353114524749432e-01 6.02673e-12 5.87384e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.317246193540706e+00 1.317246193540959e+00 2.53353e-13 5.57605e-11 2 1.036079823340574e+00 1.036079823343474e+00 2.89946e-12 2.25955e-10 3 2.201526996538885e+00 2.201526996540665e+00 1.77947e-12 2.29825e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.728905148630105e+00 1.728905148608067e+00 2.20377e-11 4.66487e-10 2 1.168374119910952e+00 1.168374119934307e+00 2.33547e-11 3.04538e-10 3 3.683448886804902e+00 3.683448886806050e+00 1.14753e-12 1.35533e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.332648767481706e+00 -2.332648767489317e+00 7.61036e-12 8.03686e-11 2 -2.502929118707189e+00 -2.502929118701055e+00 6.13376e-12 5.11572e-10 3 -1.869110432612024e+00 -1.869110432563587e+00 4.84366e-11 6.11240e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.401504752917198e+00 2.401504752909473e+00 7.72538e-12 1.30608e-10 2 7.867171063829674e-01 7.867171063852526e-01 2.28517e-12 3.81686e-11 3 -4.083739852115642e+00 -4.083739852101496e+00 1.41469e-11 5.84679e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.051030796890847e+00 1.051030796877784e+00 1.30633e-11 2.98846e-09 * 2 1.822978888014982e+00 1.822978888006658e+00 8.32356e-12 3.49558e-11 3 3.781686248664516e-01 3.781686248596478e-01 6.80378e-12 3.21307e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 2.537108591246276e+00 2.537108591260490e+00 1.42140e-11 1.81320e-10 2 2.325083828990891e+00 2.325083828986518e+00 4.37250e-12 4.81855e-11 3 6.878686121584989e-01 6.878686121572134e-01 1.28553e-12 9.38123e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.107229499449855e+00 -2.107229499484459e+00 3.46039e-11 1.27334e-10 2 -3.741455398537097e+00 -3.741455398554256e+00 1.71587e-11 8.99942e-11 3 1.544840100379453e+00 1.544840100363626e+00 1.58273e-11 1.27643e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.589504187120214e+00 1.589504187099906e+00 2.03082e-11 1.99960e-11 2 2.839006608523002e+00 2.839006608512190e+00 1.08122e-11 2.02014e-10 3 4.460044805859930e+00 4.460044805866842e+00 6.91269e-12 5.73196e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 4.911900753557301e-01 4.911900753335560e-01 2.21740e-11 9.85805e-11 2 1.649585742366213e+00 1.649585742361021e+00 5.19162e-12 4.29259e-11 3 -6.475064961371008e-01 -6.475064961245675e-01 1.25333e-11 7.53088e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.110546142661462e-01 2.110546142523256e-01 1.38206e-11 3.00773e-10 2 1.659012490259597e-01 1.659012490283064e-01 2.34673e-12 3.04410e-10 3 -5.168353772935101e-01 -5.168353773145310e-01 2.10209e-11 2.49462e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.416055637458384e+00 1.416055637471483e+00 1.30984e-11 4.12525e-10 2 1.411137650496108e-01 1.411137650637187e-01 1.41079e-11 1.19970e-09 * 3 4.836116207536825e-01 4.836116207580647e-01 4.38216e-12 6.71643e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -3.329870302608196e-01 -3.329870302592767e-01 1.54288e-12 1.17893e-09 * 2 -1.139007239408492e+00 -1.139007239422531e+00 1.40390e-11 1.13466e-09 * 3 5.722644403782069e-01 5.722644403800637e-01 1.85685e-12 2.54401e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.794180169643254e+00 -1.794180169651244e+00 7.98939e-12 2.93541e-10 2 -5.181305848239579e-01 -5.181305848197162e-01 4.24172e-12 3.41474e-11 3 9.479331404326941e-02 9.479331403525566e-02 8.01374e-12 1.19259e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 1.086395732218001e-01 1.086395732351303e-01 1.33302e-11 6.44886e-11 2 1.465935529497485e-01 1.465935529617483e-01 1.19998e-11 9.01280e-11 3 -3.472186743854490e-01 -3.472186743887952e-01 3.34621e-12 1.99630e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 9.327782211921951e-01 9.327782211921232e-01 7.19425e-14 8.80660e-11 2 2.053712116543139e+00 2.053712116546140e+00 3.00160e-12 9.85523e-11 3 -1.711333217634535e+00 -1.711333217618292e+00 1.62435e-11 6.67415e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.992216092452525e-01 -7.992216092744768e-01 2.92243e-11 6.65042e-11 2 -1.120282812714537e+00 -1.120282812729384e+00 1.48468e-11 1.85229e-10 3 -1.481409805946429e-01 -1.481409806054319e-01 1.07891e-11 1.62234e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.181855353239280e+00 -1.181855353229572e+00 9.70823e-12 4.74497e-10 2 -1.049743194722084e+00 -1.049743194716267e+00 5.81690e-12 6.43161e-11 3 -1.452167241815244e+00 -1.452167241820095e+00 4.85079e-12 9.24949e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.539659268466895e-01 4.539659268740243e-01 2.73347e-11 2.07693e-10 2 -1.308617189942810e+00 -1.308617189925309e+00 1.75016e-11 2.19684e-10 3 -1.269033752111808e+00 -1.269033752095602e+00 1.62068e-11 1.52739e-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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 1.80563e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.35358e-09 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 8.35358e-09 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.