!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 -2.016907474979087e-01 4.11671e-12 1.89782e-09 2 -2.130917971060698e-01 -2.130917971357458e-01 2.96760e-11 6.60904e-11 3 -3.950507505689007e-01 -3.950507505845080e-01 1.56073e-11 4.55223e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.153788838052600e-01 -2.153788838124386e-01 7.17854e-12 1.10015e-10 2 1.108358301654480e+00 1.108358301664596e+00 1.01164e-11 1.45616e-10 3 -5.317885279725060e-01 -5.317885279619557e-01 1.05502e-11 5.96641e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.597939273745037e-01 3.597939273637477e-01 1.07560e-11 2.49438e-10 2 -6.687310653418105e-01 -6.687310653334501e-01 8.36042e-12 5.71161e-11 3 6.733861528681249e-01 6.733861528747604e-01 6.63558e-12 4.01246e-09 * ----------------------------------------------------------------------------------------------------- 4 Al 1 1.419630577229295e-02 1.419630577306553e-02 7.72580e-13 3.90915e-11 2 6.719236328397409e-01 6.719236328575630e-01 1.78221e-11 5.63772e-11 3 2.445873828791753e-01 2.445873828925645e-01 1.33892e-11 2.09245e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.666999004090364e-02 6.666999005374059e-02 1.28370e-11 1.74769e-10 2 -7.524855189337248e-01 -7.524855189548385e-01 2.11137e-11 5.11958e-11 3 -7.624473883380433e-03 -7.624473887867949e-03 4.48752e-12 1.10830e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.341609576733242e-01 5.341609576815332e-01 8.20899e-12 3.94739e-10 2 5.835199078583609e-01 5.835199078596727e-01 1.31173e-12 5.80755e-10 3 -3.515056851624046e-01 -3.515056851919959e-01 2.95913e-11 1.21528e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 4.386722798700792e-01 4.386722798507481e-01 1.93311e-11 5.85598e-11 2 -1.668146880092571e+00 -1.668146880083625e+00 8.94640e-12 3.11623e-10 3 -1.586178565284408e+00 -1.586178565240288e+00 4.41200e-11 3.94096e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.380124084681988e+00 -1.380124084662078e+00 1.99105e-11 3.01051e-08 * 2 -5.898843701420452e-01 -5.898843701254070e-01 1.66382e-11 5.22622e-10 3 -8.931489153642369e-02 -8.931489151348002e-02 2.29437e-11 1.50962e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.300364203911500e-01 -9.300364203525675e-01 3.85825e-11 2.73248e-10 2 -1.176040705900965e+00 -1.176040705886292e+00 1.46723e-11 1.56495e-10 3 -9.678308117358764e-01 -9.678308117085027e-01 2.73737e-11 5.13541e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.717194584489642e-01 1.717194584229330e-01 2.60312e-11 2.82497e-10 2 1.236282816080604e+00 1.236282816079447e+00 1.15619e-12 1.74018e-10 3 -1.053481143867340e+00 -1.053481143829714e+00 3.76263e-11 8.69659e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.124409471298468e-01 2.124409471209607e-01 8.88609e-12 2.61290e-10 2 -1.362465301856059e+00 -1.362465301853165e+00 2.89369e-12 2.00810e-11 3 3.304440122440427e-01 3.304440123035325e-01 5.94897e-11 1.17720e-08 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.722299331630593e-01 -4.722299331553437e-01 7.71555e-12 2.44732e-11 2 1.081441080679038e+00 1.081441080686956e+00 7.91833e-12 2.24313e-10 3 2.123021526304734e-01 2.123021526278694e-01 2.60408e-12 2.27891e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.467830623107540e+00 -1.467830623122680e+00 1.51392e-11 1.22548e-09 2 -1.836830922928459e+00 -1.836830922915710e+00 1.27496e-11 1.69357e-09 3 -2.813343734399971e+00 -2.813343734301862e+00 9.81095e-11 5.08118e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 7.509047782078636e-01 7.509047782030949e-01 4.76874e-12 1.95903e-10 2 1.079384214291609e+00 1.079384214293799e+00 2.18958e-12 4.41274e-11 3 -5.101437536806014e-01 -5.101437536771225e-01 3.47888e-12 6.35741e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.968110894299460e+00 2.968110894271093e+00 2.83671e-11 2.59770e-10 2 -9.102511325748247e-01 -9.102511326502384e-01 7.54137e-11 1.25285e-10 3 1.085406108208605e+00 1.085406108141655e+00 6.69500e-11 2.62390e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.235217642623979e-01 3.235217641909982e-01 7.13997e-11 4.30245e-10 2 2.552841866868085e+00 2.552841866910320e+00 4.22351e-11 4.01994e-11 3 1.051228632040138e+00 1.051228632005763e+00 3.43749e-11 5.97084e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.729810156533982e-01 -2.729810156485742e-01 4.82392e-12 1.31365e-10 2 -7.200105585227171e-01 -7.200105585222968e-01 4.20330e-13 2.97890e-09 * 3 -8.399038752003267e-01 -8.399038751973030e-01 3.02369e-12 8.57678e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.765672930872601e-03 2.765672953975861e-03 2.31033e-11 1.02208e-09 2 8.305625755418750e-01 8.305625755324135e-01 9.46143e-12 2.80143e-09 * 3 1.017453450307875e-01 1.017453451240255e-01 9.32380e-11 1.26177e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.019659379156703e-01 7.019659379114692e-01 4.20108e-12 3.02066e-11 2 -5.957795255475825e-01 -5.957795255485127e-01 9.30145e-13 2.39068e-10 3 4.818574504129440e-03 4.818574503196144e-03 9.33296e-13 1.93240e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287530266918988e-01 -2.287530266535478e-01 3.83510e-11 8.79084e-11 2 1.474042373881949e+00 1.474042373873836e+00 8.11307e-12 5.52841e-09 * 3 4.655381454073682e-01 4.655381453990664e-01 8.30180e-12 7.11988e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.347513079287465e+00 -1.347513079265234e+00 2.22311e-11 1.38418e-09 2 -4.206270004137513e-01 -4.206270003808679e-01 3.28834e-11 5.46865e-10 3 2.928142137687755e-01 2.928142137750700e-01 6.29452e-12 1.83264e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.998421989030515e-01 7.998421989333311e-01 3.02796e-11 3.74651e-10 2 1.994392130878592e+00 1.994392130906222e+00 2.76295e-11 1.45495e-10 3 1.533365902186820e+00 1.533365902216436e+00 2.96163e-11 1.05650e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.088670704554888e-02 7.088670704642738e-02 8.78506e-13 1.47832e-10 2 1.233230126059660e-01 1.233230126072563e-01 1.29027e-12 7.48474e-10 3 2.457478463497003e-01 2.457478463478495e-01 1.85077e-12 5.53379e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.094861064137659e-01 3.094861064321522e-01 1.83863e-11 2.73898e-09 * 2 5.633332957093425e-01 5.633332957031119e-01 6.23068e-12 8.29502e-11 3 8.773095984665089e-02 8.773095983717703e-02 9.47385e-12 1.31286e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.086478299182096e+00 -1.086478299172825e+00 9.27103e-12 2.13312e-10 2 -1.184082191674395e+00 -1.184082191673054e+00 1.34071e-12 5.10828e-09 * 3 1.224919913742762e+00 1.224919913734590e+00 8.17213e-12 1.14521e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.378048041561927e-01 -6.378048041595495e-01 3.35687e-12 3.31192e-10 2 1.260640039979843e+00 1.260640039979210e+00 6.32383e-13 5.92985e-10 3 -6.635269055964318e-01 -6.635269055852187e-01 1.12131e-11 2.34443e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.488669134863514e-01 4.488669134923044e-01 5.95296e-12 9.45476e-11 2 -2.515489954047682e+00 -2.515489954031993e+00 1.56897e-11 1.26733e-10 3 6.081791718091064e-01 6.081791718115201e-01 2.41374e-12 5.41608e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.172065359860150e-01 -9.172065359869830e-01 9.68003e-13 3.64845e-09 * 2 9.265111107205074e-01 9.265111107272596e-01 6.75215e-12 2.10377e-09 3 -2.227615638886256e-01 -2.227615638889944e-01 3.68816e-13 2.52700e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.358828516695176e-01 -6.358828517214675e-01 5.19499e-11 2.44639e-11 2 -1.566409062800846e+00 -1.566409062849101e+00 4.82547e-11 1.37097e-10 3 8.653191276304799e-01 8.653191276267929e-01 3.68705e-12 8.32514e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 5.012655242994551e-01 5.012655242736691e-01 2.57860e-11 6.79472e-11 2 1.179007987102719e+00 1.179007987111817e+00 9.09761e-12 1.21235e-10 3 -3.820602840135046e-01 -3.820602840248207e-01 1.13161e-11 1.15408e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.791665300194945e-01 6.791665299877201e-01 3.17744e-11 2.28619e-09 2 -1.363139532306538e+00 -1.363139532256091e+00 5.04470e-11 3.38428e-10 3 7.848462096793316e-01 7.848462096710278e-01 8.30380e-12 3.11574e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.394734111837599e-01 4.394734111506968e-01 3.30632e-11 3.42248e-10 2 8.779011734973301e-01 8.779011737539104e-01 2.56580e-10 1.72014e-10 3 6.021351159642293e-01 6.021351158836761e-01 8.05532e-11 1.73475e-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 6.370962613670966e-02 1.11427e-11 6.09795e-11 2 3.173446682726763e-01 3.173446682784136e-01 5.73730e-12 6.05298e-11 3 8.517962565897777e-02 8.517962567178400e-02 1.28062e-11 5.57096e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.681575123441206e-01 9.681575123434395e-01 6.81122e-13 1.05960e-10 2 9.981267367184267e-02 9.981267368896667e-02 1.71240e-11 2.40228e-09 * 3 -1.202658358619089e-01 -1.202658358453035e-01 1.66054e-11 6.06302e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.156400439781664e+00 1.156400439769478e+00 1.21851e-11 1.80055e-10 2 2.739911200307044e-01 2.739911200502909e-01 1.95864e-11 1.46124e-10 3 -3.370300671039195e-01 -3.370300670983961e-01 5.52342e-12 5.42211e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.160964935113450e-01 -6.160964934901964e-01 2.11486e-11 2.40497e-10 2 -8.400142089412331e-01 -8.400142089792081e-01 3.79750e-11 2.48912e-10 3 1.151104941264108e+00 1.151104941276060e+00 1.19522e-11 1.33415e-09 * ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.965989075279133e+00 -1.965989075294855e+00 1.57216e-11 1.16601e-10 2 -1.491932162659126e+00 -1.491932162687780e+00 2.86546e-11 1.74925e-10 3 8.805566605368095e-02 8.805566601872963e-02 3.49513e-11 1.99928e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.342569365194701e+00 1.342569365200074e+00 5.37281e-12 2.49251e-10 2 2.174338468101067e+00 2.174338468108029e+00 6.96199e-12 2.36356e-10 3 -3.955682192726271e-02 -3.955682188716454e-02 4.00982e-11 3.00475e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.772342032880767e-01 8.772342032822061e-01 5.87053e-12 9.01638e-11 2 -9.612326527812366e-01 -9.612326527481437e-01 3.30929e-11 1.02900e-10 3 2.765068113512576e-01 2.765068113289269e-01 2.23307e-11 3.11070e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.623031167554780e+00 -1.623031167547512e+00 7.26796e-12 2.02037e-10 2 1.616017555706576e+00 1.616017555697211e+00 9.36562e-12 1.09328e-09 3 3.134998423456266e-01 3.134998423568146e-01 1.11881e-11 1.81078e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.912238337216979e-01 3.912238337244382e-01 2.74031e-12 8.01868e-10 2 8.577178007622537e-01 8.577178008027059e-01 4.04522e-11 1.25652e-10 3 -2.071053874095183e-01 -2.071053873962021e-01 1.33162e-11 2.04596e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.578396182560251e-01 -3.578396182572476e-01 1.22252e-12 5.79524e-11 2 -5.871725154134174e-01 -5.871725154050160e-01 8.40139e-12 3.78677e-11 3 6.366267203081345e-01 6.366267203290238e-01 2.08893e-11 1.27268e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.009200108884577e-01 5.009200109019233e-01 1.34656e-11 3.50067e-10 2 7.389919563090324e-01 7.389919562726276e-01 3.64048e-11 1.51963e-10 3 -1.249169058131028e+00 -1.249169058143845e+00 1.28175e-11 2.32920e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.962441143808333e-01 6.962441143772290e-01 3.60434e-12 7.15413e-10 2 -4.964118006226279e-01 -4.964118006308293e-01 8.20144e-12 2.19582e-10 3 -2.972626143996274e-02 -2.972626142491355e-02 1.50492e-11 4.50570e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.552871389178475e-01 1.552871389183164e-01 4.68930e-13 8.92880e-11 2 -3.804355632171254e-01 -3.804355632045336e-01 1.25918e-11 3.46331e-11 3 7.202072365856479e-01 7.202072365784014e-01 7.24654e-12 1.04968e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.794694086015681e-02 -7.794694085453246e-02 5.62435e-12 9.77485e-11 2 2.083587322565326e-01 2.083587322371240e-01 1.94086e-11 4.50083e-11 3 -5.099278166614980e-01 -5.099278166652043e-01 3.70626e-12 4.53944e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.616208533630742e-01 4.616208533728484e-01 9.77413e-12 1.09660e-09 2 -1.722507228197377e+00 -1.722507228191760e+00 5.61662e-12 5.52214e-11 3 2.697018701068075e-01 2.697018701107950e-01 3.98753e-12 2.30352e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.507118640927345e+00 -1.507118640960362e+00 3.30165e-11 5.64113e-09 * 2 6.591918727073327e-01 6.591918727159125e-01 8.57980e-12 1.16699e-10 3 -4.860324121233603e-01 -4.860324121486487e-01 2.52884e-11 6.85483e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.942917279527897e-01 -3.942917279850514e-01 3.22617e-11 1.56073e-10 2 5.046951849948406e-01 5.046951849998710e-01 5.03042e-12 2.20521e-09 * 3 6.126156722649881e-01 6.126156722307120e-01 3.42761e-11 3.60207e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.953310039131978e-01 4.953310039119878e-01 1.21009e-12 5.74752e-11 2 -2.965589553586024e+00 -2.965589553519645e+00 6.63789e-11 9.79216e-10 3 -1.356489020006369e+00 -1.356489020050625e+00 4.42559e-11 1.23759e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.290878196740185e-01 3.290878196679506e-01 6.06792e-12 7.57331e-11 2 -3.346711872072691e-01 -3.346711872196831e-01 1.24140e-11 1.16179e-09 3 -3.775676854248794e-01 -3.775676854996316e-01 7.47522e-11 3.01666e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.562391032254546e-01 -2.562391031775465e-01 4.79081e-11 1.74173e-10 2 -6.454928767384664e-01 -6.454928767404227e-01 1.95621e-12 3.11258e-10 3 3.377399318057395e-01 3.377399317852836e-01 2.04560e-11 3.70570e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.371466869961422e-02 -1.371466869740349e-02 2.21073e-12 1.34490e-10 2 6.082260706900990e-01 6.082260707008940e-01 1.07949e-11 1.31581e-10 3 1.803772689715707e-01 1.803772689855224e-01 1.39517e-11 1.84538e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.467170676378779e-02 3.467170680369030e-02 3.99025e-11 1.12428e-09 2 -1.425768401469284e+00 -1.425768401472554e+00 3.26983e-12 1.23203e-10 3 -1.274705119152149e+00 -1.274705119112457e+00 3.96918e-11 2.32312e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.831856292118213e-01 -5.831856291687392e-01 4.30821e-11 1.63096e-10 2 5.288417169507099e-01 5.288417169505958e-01 1.14131e-13 1.59414e-10 3 -5.294713607166625e-01 -5.294713606502797e-01 6.63828e-11 8.40774e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.827934296234846e-01 -1.827934296533022e-01 2.98176e-11 6.28746e-11 2 -3.780679103269218e-01 -3.780679103527414e-01 2.58196e-11 1.50780e-10 3 -1.354676428503052e-01 -1.354676428276952e-01 2.26100e-11 3.50191e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.149249457051385e+00 -1.149249457050916e+00 4.69402e-13 5.15904e-10 2 1.208216804075654e+00 1.208216804083253e+00 7.59903e-12 5.05240e-09 * 3 -1.072239927904638e+00 -1.072239927873088e+00 3.15505e-11 3.76729e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.346690147707250e-01 -7.346690146735312e-01 9.71938e-11 7.03802e-10 2 7.398000664604277e-01 7.398000664120696e-01 4.83581e-11 1.07119e-09 3 2.078195561820557e-01 2.078195561618508e-01 2.02050e-11 3.34627e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 8.571901197428151e-02 8.571901196047266e-02 1.38089e-11 1.18179e-09 2 1.633958959761478e+00 1.633958959727433e+00 3.40457e-11 1.01311e-10 3 2.859570811362289e+00 2.859570811396381e+00 3.40923e-11 7.19621e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 5.368640088160118e-01 5.368640088075184e-01 8.49343e-12 2.60247e-11 2 -5.292905895379196e-01 -5.292905895320580e-01 5.86164e-12 3.33819e-11 3 -6.006404648437955e-01 -6.006404648370703e-01 6.72518e-12 1.04313e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 8.955076550661059e-01 8.955076550697335e-01 3.62765e-12 9.41213e-10 2 -1.305412156035659e+00 -1.305412156013633e+00 2.20266e-11 1.91041e-10 3 -1.100279819920087e+00 -1.100279819921110e+00 1.02252e-12 7.28357e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.376619133505939e+00 1.376619133550920e+00 4.49816e-11 5.33915e-11 2 1.774811270692611e-01 1.774811270696378e-01 3.76726e-13 1.31169e-10 3 -7.064700617471189e-01 -7.064700617942091e-01 4.70902e-11 9.12358e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.191565050737262e-01 1.191565050657185e-01 8.00772e-12 3.33435e-10 2 1.229836886714906e+00 1.229836886661379e+00 5.35263e-11 1.23525e-10 3 1.086929137087436e+00 1.086929137068661e+00 1.87754e-11 2.05372e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.024158975891332e+00 -1.024158975782961e+00 1.08371e-10 1.78481e-10 2 4.871771421982936e-01 4.871771422266467e-01 2.83531e-11 2.94963e-10 3 1.306209671876144e+00 1.306209671882612e+00 6.46749e-12 4.99307e-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 = ----------------------- = 1.15087e-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 3.833061561372652e-01 1.20708e-11 2.74570e-11 2 -4.422791980732749e-01 -4.422791980830547e-01 9.77979e-12 1.11922e-10 3 4.940700484002437e-01 4.940700483859058e-01 1.43379e-11 3.98081e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.206839749580485e+00 2.206839749581828e+00 1.34337e-12 1.43507e-10 2 1.287131467276864e+00 1.287131467278336e+00 1.47260e-12 1.30527e-10 3 -1.383415610555882e+00 -1.383415610616610e+00 6.07276e-11 2.96243e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.804213946809191e-01 -6.804213946708197e-01 1.00994e-11 2.78189e-10 2 6.442352794151368e-01 6.442352793827806e-01 3.23562e-11 3.48322e-10 3 -5.619889095790407e-01 -5.619889096266211e-01 4.75804e-11 2.80835e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.272209007858151e+00 -1.272209007851198e+00 6.95288e-12 1.74263e-08 * 2 3.170359585553324e-01 3.170359585359747e-01 1.93577e-11 6.72777e-11 3 2.402574857141376e+00 2.402574857158981e+00 1.76055e-11 5.10065e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 6.041976153894427e-01 6.041976154235458e-01 3.41031e-11 1.37946e-10 2 7.166420889999450e-01 7.166420890001698e-01 2.24820e-13 4.87513e-10 3 1.272455966760818e+00 1.272455966709558e+00 5.12599e-11 2.38832e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.443883675986025e+00 -1.443883675991927e+00 5.90217e-12 6.78415e-11 2 1.161187614097457e-01 1.161187613956700e-01 1.40757e-11 5.90977e-11 3 1.288275072090335e+00 1.288275072070751e+00 1.95841e-11 3.73477e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.345609340324557e+00 -1.345609340320069e+00 4.48819e-12 1.62022e-11 2 1.116526279619388e+00 1.116526279622268e+00 2.87992e-12 6.32363e-11 3 -3.665315985945428e-02 -3.665315986052946e-02 1.07519e-12 4.55185e-08 * ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.455431370626755e+00 -3.455431370615903e+00 1.08518e-11 1.62509e-10 2 -6.291530056197310e-02 -6.291530058891007e-02 2.69370e-11 7.70804e-11 3 -1.391012189991889e+00 -1.391012189985684e+00 6.20459e-12 8.78229e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 9.765982842410528e-01 9.765982842392220e-01 1.83076e-12 7.74283e-09 * 2 -5.918914847071791e-02 -5.918914845985562e-02 1.08623e-11 8.78416e-11 3 1.508546885130333e+00 1.508546885128052e+00 2.28106e-12 3.87819e-08 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.784454451427708e+00 -1.784454451428964e+00 1.25611e-12 1.93778e-10 2 5.112514696682124e-02 5.112514692042511e-02 4.63961e-11 9.03284e-11 3 7.096500315150673e-01 7.096500314899842e-01 2.50832e-11 8.51944e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.263720827335969e+00 2.263720827349465e+00 1.34959e-11 2.24374e-10 2 -2.517277083313718e+00 -2.517277083339493e+00 2.57749e-11 4.29474e-10 3 -3.046278778950939e+00 -3.046278778920725e+00 3.02141e-11 9.75788e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.551164011552087e+00 -1.551164011553644e+00 1.55720e-12 1.11996e-10 2 -8.757485222578522e-01 -8.757485222517749e-01 6.07725e-12 4.07869e-11 3 -2.244137702067026e+00 -2.244137702070540e+00 3.51408e-12 1.73772e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.127343986285914e+00 1.127343986342331e+00 5.64162e-11 2.05951e-10 2 -1.671956526466766e+00 -1.671956526463194e+00 3.57203e-12 4.40575e-10 3 -9.638279537979143e-02 -9.638279535130731e-02 2.84841e-11 2.91297e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.789811747127929e-01 -3.789811747119512e-01 8.41660e-13 9.35156e-11 2 3.354153426528295e+00 3.354153426622114e+00 9.38192e-11 1.73574e-10 3 -3.230851988850703e+00 -3.230851988841593e+00 9.11049e-12 1.45858e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.169233441813716e+00 -1.169233441909297e+00 9.55811e-11 4.82384e-10 2 -5.652222529875423e+00 -5.652222529903948e+00 2.85256e-11 1.44483e-10 3 3.302446686835840e+00 3.302446687117305e+00 2.81466e-10 7.06947e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.805686753959663e-01 6.805686754151972e-01 1.92308e-11 1.85269e-10 2 -8.313695745657816e-02 -8.313695746386296e-02 7.28480e-12 2.13553e-11 3 1.068791886952764e+00 1.068791886958953e+00 6.18838e-12 8.41964e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.799022275154849e+00 1.799022275141486e+00 1.33633e-11 7.08024e-10 2 1.674329982299480e+00 1.674329982306801e+00 7.32014e-12 8.14735e-11 3 -1.110301007701288e-01 -1.110301007716758e-01 1.54703e-12 2.68614e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.363956840903627e+00 3.363956841104624e+00 2.00997e-10 4.18703e-09 * 2 -5.728231378163674e+00 -5.728231378188180e+00 2.45057e-11 8.26984e-09 * 3 -6.594474683602000e+00 -6.594474683571776e+00 3.02238e-11 2.02924e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.358246511552727e+00 -1.358246511541231e+00 1.14957e-11 2.31110e-09 * 2 9.509926718422105e-01 9.509926718677049e-01 2.54944e-11 4.86249e-10 3 -7.954152017372406e-01 -7.954152017610898e-01 2.38493e-11 3.22184e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.544830448779714e+00 -2.544830448803527e+00 2.38125e-11 1.09110e-10 2 -4.236259778390805e+00 -4.236259778414125e+00 2.33200e-11 4.71706e-10 3 2.378946685435246e+00 2.378946685444024e+00 8.77742e-12 2.20262e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.302953512000083e+00 1.302953512001138e+00 1.05560e-12 5.60189e-10 2 2.466654050221265e-01 2.466654049753112e-01 4.68153e-11 1.35473e-10 3 -6.835442422637712e-02 -6.835442421369947e-02 1.26777e-11 1.29265e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.696358110020977e+00 6.696358109985153e+00 3.58247e-11 5.65454e-10 2 -3.352996982685841e+00 -3.352996982693625e+00 7.78355e-12 1.53204e-10 3 3.644478941700285e-01 3.644478943605860e-01 1.90558e-10 8.20611e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.312305360024897e-01 -6.312305359626204e-01 3.98693e-11 2.01247e-10 2 7.110265601507626e-01 7.110265601477227e-01 3.03990e-12 4.60890e-11 3 -1.411003865123743e+00 -1.411003865110616e+00 1.31264e-11 9.35740e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.102578667953649e+00 -1.102578667975190e+00 2.15405e-11 1.06679e-09 2 1.282349170092379e+00 1.282349170383827e+00 2.91448e-10 3.52988e-09 * 3 5.901357466298872e-01 5.901357465630312e-01 6.68560e-11 3.31929e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.534245954167472e+00 -2.534245954142599e+00 2.48730e-11 3.59579e-11 2 2.861225316369765e+00 2.861225316405812e+00 3.60472e-11 2.67605e-10 3 -1.798551626332545e+00 -1.798551626335511e+00 2.96652e-12 2.10372e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.902757848861214e+00 2.902757848917305e+00 5.60907e-11 2.43076e-10 2 1.368057871532611e+00 1.368057871627697e+00 9.50866e-11 5.22624e-10 3 4.882607162522947e+00 4.882607162522537e+00 4.10338e-13 9.21422e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.164916385984412e+00 2.164916385961873e+00 2.25393e-11 4.09151e-10 2 6.047513006345236e+00 6.047513006390163e+00 4.49267e-11 2.04247e-10 3 5.358785661373468e+00 5.358785661393374e+00 1.99059e-11 1.59060e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.421230566334851e-01 8.421230566277336e-01 5.75151e-12 2.26167e-10 2 -1.131045995069621e+00 -1.131045995062872e+00 6.74905e-12 2.46110e-10 3 -1.320508965122935e+00 -1.320508965149475e+00 2.65401e-11 2.42972e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.297745198653932e+00 -4.297745198566073e+00 8.78595e-11 9.06858e-10 2 3.046899554432119e+00 3.046899554385470e+00 4.66489e-11 8.26781e-10 3 -1.272583232893691e+00 -1.272583232923845e+00 3.01537e-11 1.03006e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.159279455072894e+00 -1.159279455075407e+00 2.51288e-12 7.38389e-11 2 -5.510830917872126e-02 -5.510830917566972e-02 3.05154e-12 8.51552e-09 * 3 1.032573982031958e+00 1.032573982045041e+00 1.30829e-11 1.67113e-08 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.502333010954370e-01 -8.502333012646426e-01 1.69206e-10 9.05901e-10 2 -2.031152052011290e-01 -2.031152051988284e-01 2.30058e-12 1.72356e-10 3 -7.584487427346551e-01 -7.584487427061279e-01 2.85272e-11 2.02333e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.451146183483514e-01 2.451146183300207e-01 1.83307e-11 1.64888e-10 2 2.794549683078809e-01 2.794549682500270e-01 5.78539e-11 4.98839e-10 3 -5.332165892122709e-01 -5.332165891432951e-01 6.89758e-11 4.04987e-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 = ----------------------- = 9.07501e-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 -1.655124052779663e-01 1.58960e-11 6.13797e-11 2 -1.559762649043281e-01 -1.559762649028454e-01 1.48279e-12 4.83840e-11 3 -4.462353876474700e-02 -4.462353876370295e-02 1.04405e-12 1.60987e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.766944977287240e-01 -1.766944977250118e-01 3.71214e-12 4.02879e-11 2 6.205470416158936e-01 6.205470416108191e-01 5.07450e-12 4.40742e-11 3 -9.398292536040888e-01 -9.398292536049002e-01 8.11462e-13 4.29147e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.969855307165002e-01 -1.969855307130827e-01 3.41752e-12 1.28966e-10 2 -8.817819341507269e-01 -8.817819341537312e-01 3.00426e-12 6.08786e-11 3 5.403479253003034e-01 5.403479253233215e-01 2.30181e-11 5.32684e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.454657891071974e-01 -4.454657891074925e-01 2.95097e-13 5.44698e-11 2 6.260892920530442e-02 6.260892920264406e-02 2.66036e-12 4.71838e-11 3 2.247995313600386e-01 2.247995313596775e-01 3.61128e-13 3.32408e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 1.630896311255478e-01 1.630896311189493e-01 6.59850e-12 2.56219e-11 2 -3.681980939163124e-01 -3.681980939149720e-01 1.34043e-12 1.46623e-11 3 -2.287049905647122e-01 -2.287049905615098e-01 3.20244e-12 3.38298e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.021232747132321e-01 1.021232747172178e-01 3.98576e-12 2.09137e-11 2 2.094072465905104e-01 2.094072465963516e-01 5.84119e-12 4.45281e-11 3 1.444630141417082e-04 1.444630148441415e-04 7.02433e-13 3.38229e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.079705505259951e-02 1.079705505211494e-02 4.84564e-13 9.66073e-12 2 2.078425399287434e-02 2.078425399468684e-02 1.81251e-12 2.75753e-11 3 2.185041196189526e-01 2.185041196180827e-01 8.69971e-13 1.47300e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.865202170509609e-01 5.865202170559505e-01 4.98956e-12 8.88023e-12 2 3.124089017198201e-01 3.124089017174728e-01 2.34729e-12 2.52545e-11 3 3.253878532475722e-01 3.253878532516537e-01 4.08151e-12 5.74824e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.174960258595233e-01 -2.174960258583268e-01 1.19657e-12 7.50777e-11 2 9.631907286029222e-02 9.631907286039774e-02 1.05527e-13 1.28687e-10 3 -2.950108755051490e-01 -2.950108755086406e-01 3.49160e-12 3.91686e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 2.211074758550605e-01 2.211074758425318e-01 1.25288e-11 2.90048e-11 2 1.792611944397210e-01 1.792611944400827e-01 3.61738e-13 4.43275e-11 3 -3.876771625999921e-01 -3.876771626009697e-01 9.77662e-13 2.96120e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.571583265784472e-01 -1.571583265844944e-01 6.04722e-12 1.23522e-10 2 -4.307951777655636e-01 -4.307951777671736e-01 1.60993e-12 1.05027e-09 * 3 2.687657482946721e-01 2.687657482971202e-01 2.44810e-12 2.87895e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.266041881842141e-01 -3.266041881733402e-01 1.08739e-11 1.37455e-10 2 4.928761782148657e-02 4.928761782023133e-02 1.25523e-12 1.86945e-11 3 2.623549831288448e-01 2.623549831219171e-01 6.92768e-12 5.00551e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.293477672909963e-01 -1.293477672861385e-01 4.85775e-12 1.67323e-10 2 -2.775159678318780e-01 -2.775159678480545e-01 1.61766e-11 7.69403e-11 3 -4.713586937500497e-01 -4.713586937522387e-01 2.18903e-12 1.93834e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.737569281125460e-01 1.737569281326736e-01 2.01276e-11 1.42488e-10 2 1.616900087824293e-01 1.616900087892294e-01 6.80014e-12 4.44333e-10 * 3 -1.361765726524813e-02 -1.361765726837814e-02 3.13002e-12 6.41158e-10 * ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.306468899619623e-01 3.306468899650928e-01 3.13050e-12 4.87865e-10 * 2 -1.275470407190751e-01 -1.275470407161951e-01 2.88000e-12 2.75445e-11 3 8.012815197812738e-03 8.012815192156231e-03 5.65651e-12 3.04562e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.541428003917327e-01 3.541428003863856e-01 5.34711e-12 1.35223e-10 2 6.219618030234402e-01 6.219618030207280e-01 2.71216e-12 1.06940e-11 3 1.398942663296738e-01 1.398942663223946e-01 7.27915e-12 5.15440e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.421572679729566e-01 -2.421572679715005e-01 1.45606e-12 2.52346e-11 2 -2.020999463966806e-01 -2.020999464060766e-01 9.39598e-12 9.47371e-11 3 -3.056494805511581e-01 -3.056494805525604e-01 1.40227e-12 9.14517e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.964679733139186e-01 -4.964679733071469e-01 6.77164e-12 1.72909e-11 2 -1.487416602195316e-01 -1.487416602266744e-01 7.14276e-12 1.48508e-09 * 3 -6.290083982716346e-01 -6.290083982642533e-01 7.38132e-12 4.21242e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.975476550589765e-01 2.975476550619266e-01 2.95008e-12 9.02375e-11 2 -2.919972041433833e-01 -2.919972041410388e-01 2.34446e-12 2.38072e-11 3 2.473016667410675e-01 2.473016667399256e-01 1.14186e-12 3.87983e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.842029687147385e-01 -3.842029687086284e-01 6.11006e-12 1.22627e-10 2 2.381823977366422e-01 2.381823977352695e-01 1.37265e-12 1.69792e-11 3 2.592717116655547e-01 2.592717116686143e-01 3.05961e-12 1.47730e-09 * ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.409118626355001e-01 4.409118626574334e-01 2.19333e-11 8.00826e-11 2 -5.235256431369616e-01 -5.235256431424570e-01 5.49538e-12 3.61783e-10 3 4.614105100256845e-02 4.614105100448893e-02 1.92048e-12 7.09670e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.395962324172179e-01 2.395962324152110e-01 2.00689e-12 1.38302e-11 2 -2.500638385283980e-01 -2.500638385239384e-01 4.45960e-12 7.75771e-10 * 3 -7.114001756938443e-02 -7.114001757111475e-02 1.73032e-12 5.10675e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.007331498139232e-01 -2.007331498125930e-01 1.33019e-12 6.62578e-12 2 1.986431469882833e-01 1.986431469888976e-01 6.14259e-13 1.97188e-11 3 -2.114673117995051e-01 -2.114673118005595e-01 1.05432e-12 1.38241e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.889300053556273e-01 5.889300053649246e-01 9.29723e-12 7.70979e-11 2 -9.215396120199352e-01 -9.215396120226910e-01 2.75580e-12 5.83520e-10 * 3 9.927162590783074e-01 9.927162590446137e-01 3.36937e-11 3.70062e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -5.722239397553313e-01 -5.722239397351524e-01 2.01789e-11 1.01671e-10 2 -3.305991276844908e-01 -3.305991276889360e-01 4.44517e-12 1.09570e-10 3 -2.591599492621858e-01 -2.591599492722096e-01 1.00238e-11 1.22723e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 7.140686450421500e-02 7.140686450047312e-02 3.74188e-12 6.48861e-11 2 7.430604872899923e-01 7.430604873047293e-01 1.47370e-11 8.79725e-10 * 3 -1.577633983520183e-02 -1.577633981444116e-02 2.07607e-11 3.48891e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -7.176932036576988e-01 -7.176932036541627e-01 3.53617e-12 9.76006e-11 2 5.141484699397511e-01 5.141484699637094e-01 2.39584e-11 3.47520e-11 3 9.793328334275323e-01 9.793328334354264e-01 7.89413e-12 3.76298e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.150190766789070e-02 3.150190767360021e-02 5.70951e-12 9.05103e-11 2 3.255645637593309e-02 3.255645637730926e-02 1.37618e-12 1.51426e-11 3 4.880142216393923e-02 4.880142216188136e-02 2.05787e-12 5.44415e-12 ----------------------------------------------------------------------------------------------------- 29 Mg 1 5.094853167251665e-01 5.094853167229787e-01 2.18781e-12 6.60813e-11 2 3.903082223197163e-01 3.903082223189647e-01 7.51621e-13 2.35976e-10 3 -9.637567187367477e-01 -9.637567188036951e-01 6.69473e-11 1.76389e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.109708967785969e-01 1.109708967818003e-01 3.20337e-12 1.16588e-11 2 9.197861368466459e-02 9.197861369230197e-02 7.63738e-12 4.66846e-10 * 3 -1.381369872068573e-01 -1.381369872053551e-01 1.50216e-12 2.51770e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.387228391891241e-01 2.387228391658075e-01 2.33167e-11 2.67847e-10 2 -4.923378396245993e-02 -4.923378395587902e-02 6.58091e-12 1.09344e-10 3 1.348960211068905e-01 1.348960211198838e-01 1.29932e-11 7.10755e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -4.251481863971684e-02 -4.251481864459433e-02 4.87748e-12 9.93061e-12 2 4.164614309929709e-01 4.164614309932177e-01 2.46803e-13 1.83307e-09 * 3 2.782447046087902e-01 2.782447046124674e-01 3.67711e-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 1.186521202525824e+00 3.74056e-12 2.95373e-11 2 1.592175731059198e+00 1.592175731052195e+00 7.00284e-12 6.91868e-10 3 1.599220838729207e+00 1.599220838738152e+00 8.94507e-12 1.18937e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.112520222104018e+00 1.112520222116156e+00 1.21376e-11 1.29171e-10 2 -2.863639046676017e+00 -2.863639046679437e+00 3.42038e-12 3.02789e-11 3 -1.056664323023880e+00 -1.056664323046765e+00 2.28850e-11 1.82447e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.189442450008601e+00 1.189442449988402e+00 2.01990e-11 8.51743e-11 2 -5.028596056578750e-01 -5.028596056651545e-01 7.27951e-12 1.03253e-10 3 3.621285320860115e-01 3.621285320664699e-01 1.95416e-11 8.01124e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.485502317972709e+00 -1.485502317960274e+00 1.24349e-11 2.69682e-10 2 2.076322884587456e+00 2.076322884545838e+00 4.16174e-11 1.02065e-10 3 -2.291706860501102e+00 -2.291706860508846e+00 7.74447e-12 1.26153e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 -1.376545929686883e+00 -1.376545929664083e+00 2.28007e-11 1.46250e-11 2 2.890402231196819e+00 2.890402231193319e+00 3.49987e-12 8.94000e-11 3 1.784799368748765e+00 1.784799368778139e+00 2.93747e-11 6.85859e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.540897946551410e+00 -1.540897946546474e+00 4.93583e-12 7.94433e-11 2 -4.768934890728888e-01 -4.768934890891783e-01 1.62896e-11 9.07628e-11 3 9.879452567346887e-01 9.879452567140914e-01 2.05973e-11 8.32967e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.881377448140406e+00 2.881377448135154e+00 5.25180e-12 2.51517e-10 2 -2.304952618684159e+00 -2.304952618640101e+00 4.40576e-11 1.62451e-10 3 -9.950728043272847e-01 -9.950728043211564e-01 6.12832e-12 6.06604e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.038389415168637e-01 3.038389415389606e-01 2.20968e-11 1.19200e-10 2 8.676430590451256e-01 8.676430590397989e-01 5.32674e-12 1.78023e-11 3 -1.678577629144024e+00 -1.678577629135680e+00 8.34444e-12 6.16265e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.411045653583923e+00 2.411045653594600e+00 1.06772e-11 6.23873e-10 2 1.281199696068406e+00 1.281199696087487e+00 1.90810e-11 3.33131e-11 3 3.881339856876340e+00 3.881339856898325e+00 2.19851e-11 1.58527e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -3.111181873007928e-01 -3.111181872744892e-01 2.63036e-11 2.53683e-10 2 -1.850893735638886e+00 -1.850893735632189e+00 6.69709e-12 2.94756e-10 3 4.517752089364687e-01 4.517752089533525e-01 1.68838e-11 2.31472e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -5.210475543769402e+00 -5.210475543729165e+00 4.02371e-11 1.68034e-10 2 3.577492503330566e+00 3.577492503333667e+00 3.10063e-12 1.59508e-09 3 7.536421914518237e-01 7.536421914520431e-01 2.19491e-13 5.42774e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 8.226586136006718e-01 8.226586135943341e-01 6.33771e-12 1.17904e-09 2 -1.536114197791506e+00 -1.536114197782258e+00 9.24838e-12 1.43141e-10 3 -1.544207786550825e+00 -1.544207786536943e+00 1.38813e-11 6.96996e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.084780254607398e+00 2.084780254530505e+00 7.68932e-11 1.55542e-10 2 1.796292902938223e+00 1.796292902978333e+00 4.01104e-11 3.17752e-10 3 -2.801411835114089e+00 -2.801411835129146e+00 1.50564e-11 9.10671e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.877283415693682e+00 -2.877283415690719e+00 2.96208e-12 1.33051e-10 2 -9.895314708419695e-01 -9.895314708531037e-01 1.11342e-11 3.97514e-11 3 1.537409730045550e+00 1.537409730029223e+00 1.63272e-11 2.63461e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.634151188288632e+00 1.634151188312417e+00 2.37854e-11 3.61819e-11 2 -2.906987619121186e+00 -2.906987619142395e+00 2.12084e-11 6.56701e-11 3 2.101406795781793e+00 2.101406795788985e+00 7.19158e-12 1.48658e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.509790584716316e+00 -3.509790584648271e+00 6.80447e-11 7.88992e-10 2 1.848655597324777e+00 1.848655597334977e+00 1.02001e-11 1.17959e-10 3 -3.673392460911685e+00 -3.673392460915805e+00 4.11982e-12 1.49952e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 6.754128826656907e-01 6.754128826691271e-01 3.43647e-12 5.38054e-11 2 -3.252923656976192e-01 -3.252923656871609e-01 1.04584e-11 1.13676e-09 3 -2.636772845105789e+00 -2.636772845090426e+00 1.53628e-11 4.76738e-09 * ----------------------------------------------------------------------------------------------------- 18 Si 1 2.685654827859145e-01 2.685654827999774e-01 1.40629e-11 1.23030e-09 2 -4.514004189356091e+00 -4.514004189370087e+00 1.39959e-11 1.44191e-10 3 3.720014810596729e-01 3.720014810299853e-01 2.96876e-11 5.33348e-09 * ----------------------------------------------------------------------------------------------------- 19 Si 1 -8.919153101263853e-01 -8.919153101451537e-01 1.87684e-11 6.27544e-11 2 3.500070597967633e+00 3.500070597971412e+00 3.77920e-12 3.12936e-11 3 1.479707517643069e-01 1.479707517578624e-01 6.44451e-12 5.21141e-09 * ----------------------------------------------------------------------------------------------------- 20 Si 1 3.460259036952487e+00 3.460259036965157e+00 1.26699e-11 2.67795e-11 2 -1.040918467286041e+00 -1.040918467288874e+00 2.83307e-12 8.65485e-11 3 -6.585374156909786e-02 -6.585374156809856e-02 9.99298e-13 4.41914e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -6.055438520474179e-01 -6.055438520346074e-01 1.28105e-11 9.77463e-11 2 1.514449050989026e+00 1.514449050992481e+00 3.45479e-12 4.33251e-11 3 1.893930346818747e+00 1.893930346796495e+00 2.22513e-11 1.65491e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.615998030384264e+00 -1.615998030362199e+00 2.20655e-11 2.08322e-09 2 7.437932229587133e-01 7.437932229611234e-01 2.41007e-12 1.24111e-09 3 1.123247296463088e+00 1.123247296458346e+00 4.74243e-12 5.40747e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.083820044169858e+00 -1.083820044168667e+00 1.19171e-12 4.62692e-11 2 1.236764509955998e+00 1.236764509947049e+00 8.94840e-12 6.10107e-10 3 -1.502491123691008e+00 -1.502491123691880e+00 8.72635e-13 6.33527e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.024291001802041e+00 2.024291001802050e+00 9.32587e-15 7.10285e-11 2 -2.569863940011589e+00 -2.569863939998450e+00 1.31397e-11 8.97433e-11 3 1.929697310417718e+00 1.929697310408647e+00 9.07030e-12 9.67024e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 1.861202886308267e+00 1.861202886271292e+00 3.69749e-11 1.79337e-10 2 1.455294413384463e+00 1.455294413391381e+00 6.91869e-12 6.31513e-11 3 1.861893025036363e+00 1.861893025044727e+00 8.36398e-12 7.14584e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.116831552176559e+00 -1.116831552129154e+00 4.74059e-11 4.85947e-10 2 -2.431560933943687e+00 -2.431560933936429e+00 7.25819e-12 1.30398e-09 3 1.955464211109419e+00 1.955464211075178e+00 3.42408e-11 2.26936e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -3.863249389199066e+00 -3.863249389184422e+00 1.46443e-11 5.39475e-10 2 3.803995869078365e+00 3.803995869067331e+00 1.10343e-11 2.27925e-10 3 9.360534530295744e-01 9.360534530924466e-01 6.28722e-11 4.84813e-09 * ----------------------------------------------------------------------------------------------------- 28 Si 1 1.477802573533815e+00 1.477802573534512e+00 6.97886e-13 1.19265e-10 2 -1.423154031544099e+00 -1.423154031545954e+00 1.85518e-12 3.83733e-10 3 -1.487238713442877e+00 -1.487238713443573e+00 6.95888e-13 1.12218e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.721930225871411e-01 2.721930226110434e-01 2.39023e-11 2.02557e-10 2 2.212560376845589e+00 2.212560376803005e+00 4.25842e-11 1.02176e-09 3 -3.790921594587445e+00 -3.790921594548524e+00 3.89204e-11 1.24777e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.372615369929506e+00 2.372615369957786e+00 2.82800e-11 1.06583e-10 2 -1.703108813544525e+00 -1.703108813529691e+00 1.48332e-11 2.50782e-09 * 3 2.994862120920142e+00 2.994862120922436e+00 2.29328e-12 1.39656e-09 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.745726173730846e-01 1.745726173835654e-01 1.04808e-11 1.24058e-09 2 -8.092551941625191e-01 -8.092551941692326e-01 6.71352e-12 8.95895e-10 3 -1.087235858923183e+00 -1.087235858895593e+00 2.75904e-11 1.65023e-09 ----------------------------------------------------------------------------------------------------- 32 Si 1 -7.242787445157985e-01 -7.242787445179607e-01 2.16216e-12 3.23797e-10 2 -2.148082927699697e+00 -2.148082927733518e+00 3.38209e-11 5.52340e-10 3 -2.063240199117390e+00 -2.063240199128354e+00 1.09646e-11 8.07320e-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 = ----------------------- = 8.78139e-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 2.693700014558232e+00 3.69482e-13 2.64055e-12 2 1.439073882742687e+00 1.439073882739587e+00 3.10041e-12 5.11197e-10 3 -9.064941660070414e-02 -9.064941660366231e-02 2.95818e-12 5.72978e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.077984394458243e+00 -1.077984394459175e+00 9.32587e-13 2.76026e-11 2 -2.216663805448504e+00 -2.216663805443995e+00 4.50928e-12 1.71712e-11 3 -1.127588358435827e+00 -1.127588358422909e+00 1.29183e-11 6.98066e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.335853613496825e-01 1.335853613496919e-01 9.40914e-15 2.83141e-11 2 9.766646455556698e-01 9.766646455514059e-01 4.26392e-12 3.36868e-11 3 1.823595937136259e-02 1.823595936806983e-02 3.29276e-12 2.48137e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.591506269158699e+00 -1.591506269143756e+00 1.49429e-11 6.50564e-11 2 1.494736885471177e+00 1.494736885472962e+00 1.78568e-12 6.88192e-11 3 1.946626577375938e+00 1.946626577367052e+00 8.88623e-12 1.13792e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 -6.310268997562283e-01 -6.310268997602617e-01 4.03344e-12 1.09181e-10 2 -1.477244849965157e+00 -1.477244849973164e+00 8.00715e-12 2.81357e-11 3 -9.021320439454527e-01 -9.021320439437260e-01 1.72662e-12 1.95468e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.503365215477673e+00 1.503365215521229e+00 4.35565e-11 9.71807e-11 2 9.246632614559681e-02 9.246632613772285e-02 7.87397e-12 1.17255e-10 3 -1.653912138006408e+00 -1.653912138009171e+00 2.76290e-12 1.23777e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.087718966439240e+00 2.087718966434688e+00 4.55191e-12 9.78608e-11 2 -3.440221476817531e+00 -3.440221476871765e+00 5.42340e-11 1.51602e-10 3 -1.188089111625015e+00 -1.188089111603583e+00 2.14322e-11 4.17980e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -4.996276723062135e+00 -4.996276723152782e+00 9.06475e-11 1.65838e-10 2 1.958907902703225e+00 1.958907902709231e+00 6.00608e-12 2.71347e-10 3 2.554056166891252e+00 2.554056166891841e+00 5.88418e-13 3.82858e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 9.725973925867403e-01 9.725973925908793e-01 4.13902e-12 1.80445e-11 2 -7.979702990380555e-01 -7.979702990332886e-01 4.76685e-12 5.29771e-11 3 1.672804195836389e+00 1.672804195833685e+00 2.70317e-12 3.70304e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.750996505864764e+00 2.750996505860323e+00 4.44089e-12 9.46327e-11 2 -1.156567355720176e+00 -1.156567355727248e+00 7.07256e-12 1.71765e-09 * 3 -1.605806225526698e+00 -1.605806225539216e+00 1.25171e-11 4.50838e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.985479220588246e+00 -3.985479220620276e+00 3.20295e-11 7.96172e-11 2 -1.466633466120352e+00 -1.466633466199265e+00 7.89131e-11 2.81032e-10 3 -8.098049404282117e-01 -8.098049404020451e-01 2.61666e-11 3.05633e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.067260578791217e-01 -2.067260578837878e-01 4.66616e-12 2.65293e-11 2 -2.320302872621617e-01 -2.320302872732195e-01 1.10578e-11 3.27099e-11 3 8.412807192332311e-01 8.412807192506605e-01 1.74294e-11 4.92835e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.590109962564846e+00 -3.590109962541693e+00 2.31530e-11 9.42354e-10 2 1.855330161125792e+00 1.855330161151559e+00 2.57667e-11 1.65326e-10 3 -2.051814213704148e+00 -2.051814213716158e+00 1.20108e-11 2.88125e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.462847818254342e-01 2.462847818252750e-01 1.59234e-13 9.66897e-11 2 2.151704743859194e-01 2.151704743737281e-01 1.21913e-11 6.80032e-11 3 3.353114524809699e-01 3.353114524749433e-01 6.02657e-12 5.87383e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.317246193540706e+00 1.317246193540958e+00 2.52465e-13 5.57605e-11 2 1.036079823340574e+00 1.036079823343613e+00 3.03846e-12 2.25090e-10 3 2.201526996538885e+00 2.201526996540663e+00 1.77769e-12 2.29828e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.728905148630105e+00 1.728905148608066e+00 2.20390e-11 4.66486e-10 2 1.168374119910952e+00 1.168374119934306e+00 2.33538e-11 3.04537e-10 3 3.683448886804902e+00 3.683448886806048e+00 1.14575e-12 1.35535e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.332648767481706e+00 -2.332648767489315e+00 7.60814e-12 8.03686e-11 2 -2.502929118707189e+00 -2.502929118701053e+00 6.13598e-12 5.11572e-10 3 -1.869110432612024e+00 -1.869110432563586e+00 4.84384e-11 6.11242e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.401504752917198e+00 2.401504752909471e+00 7.72760e-12 1.30606e-10 2 7.867171063829674e-01 7.867171063852521e-01 2.28462e-12 3.81685e-11 3 -4.083739852115642e+00 -4.083739852101493e+00 1.41496e-11 5.84679e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.051030796890847e+00 1.051030796877785e+00 1.30624e-11 2.98846e-09 * 2 1.822978888014982e+00 1.822978888006656e+00 8.32512e-12 3.49560e-11 3 3.781686248664516e-01 3.781686248596475e-01 6.80411e-12 3.21307e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 2.537108591246276e+00 2.537108591260488e+00 1.42122e-11 1.81322e-10 2 2.325083828990891e+00 2.325083828986516e+00 4.37472e-12 4.81846e-11 3 6.878686121584989e-01 6.878686121572127e-01 1.28619e-12 9.38123e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.107229499449855e+00 -2.107229499484457e+00 3.46017e-11 1.27333e-10 2 -3.741455398537097e+00 -3.741455398554253e+00 1.71556e-11 8.99956e-11 3 1.544840100379453e+00 1.544840100363625e+00 1.58284e-11 1.27642e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.589504187120214e+00 1.589504187099905e+00 2.03095e-11 1.99967e-11 2 2.839006608523002e+00 2.839006608512187e+00 1.08149e-11 2.02017e-10 3 4.460044805859930e+00 4.460044805866838e+00 6.90825e-12 5.73195e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 4.911900753557301e-01 4.911900753335557e-01 2.21744e-11 9.85803e-11 2 1.649585742366213e+00 1.649585742361020e+00 5.19296e-12 4.29248e-11 3 -6.475064961371008e-01 -6.475064961245670e-01 1.25338e-11 7.53088e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.110546142661462e-01 2.110546142523254e-01 1.38208e-11 3.00773e-10 2 1.659012490259597e-01 1.659012490283062e-01 2.34660e-12 3.04410e-10 3 -5.168353772935101e-01 -5.168353773145306e-01 2.10204e-11 2.49462e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.416055637458384e+00 1.416055637471482e+00 1.30973e-11 4.12525e-10 2 1.411137650496108e-01 1.411137650637187e-01 1.41080e-11 1.19970e-09 * 3 4.836116207536825e-01 4.836116207580642e-01 4.38172e-12 6.71643e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -3.329870302608196e-01 -3.329870302592765e-01 1.54315e-12 1.17893e-09 * 2 -1.139007239408492e+00 -1.139007239422530e+00 1.40381e-11 1.13466e-09 * 3 5.722644403782069e-01 5.722644403800632e-01 1.85629e-12 2.54401e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.794180169643254e+00 -1.794180169651242e+00 7.98783e-12 2.93540e-10 2 -5.181305848239579e-01 -5.181305848197159e-01 4.24205e-12 3.41469e-11 3 9.479331404326941e-02 9.479331403526020e-02 8.00920e-12 1.19305e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 1.086395732218001e-01 1.086395732351302e-01 1.33301e-11 6.44886e-11 2 1.465935529497485e-01 1.465935529617482e-01 1.19997e-11 9.01279e-11 3 -3.472186743854490e-01 -3.472186743887948e-01 3.34582e-12 1.99630e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 9.327782211921951e-01 9.327782211921224e-01 7.27196e-14 8.80654e-11 2 2.053712116543139e+00 2.053712116546138e+00 2.99938e-12 9.85505e-11 3 -1.711333217634535e+00 -1.711333217618290e+00 1.62450e-11 6.67415e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.992216092452525e-01 -7.992216092744762e-01 2.92236e-11 6.65047e-11 2 -1.120282812714537e+00 -1.120282812729383e+00 1.48455e-11 1.85228e-10 3 -1.481409805946429e-01 -1.481409806054318e-01 1.07889e-11 1.62234e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.181855353239280e+00 -1.181855353229571e+00 9.70890e-12 4.74496e-10 2 -1.049743194722084e+00 -1.049743194716266e+00 5.81801e-12 6.43161e-11 3 -1.452167241815244e+00 -1.452167241820093e+00 4.84945e-12 9.24949e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.539659268466895e-01 4.539659268740239e-01 2.73344e-11 2.07693e-10 2 -1.308617189942810e+00 -1.308617189925307e+00 1.75027e-11 2.19684e-10 3 -1.269033752111808e+00 -1.269033752095601e+00 1.62077e-11 1.52738e-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 = ----------------------- = 1.80564e-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.