!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 Supported species : Ga In N 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 = Ga | a0 = 4.290743827819824 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 -3.484834757253455e-01 -3.484834756491137e-01 7.62319e-11 4.25222e-10 2 -4.863316884901858e-01 -4.863316885334439e-01 4.32582e-11 2.54279e-10 3 -8.165362772432065e-01 -8.165362773094293e-01 6.62228e-11 1.37549e-10 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -9.593400344502708e-01 -9.593400326829316e-01 1.76734e-09 2.42857e-08 2 2.324349469399228e+00 2.324349467579835e+00 1.81939e-09 5.55816e-08 * 3 -3.863624312376194e-01 -3.863624368671657e-01 5.62955e-09 1.77534e-07 * ----------------------------------------------------------------------------------------------------- 3 Ga 1 6.140440980996336e-01 6.140440982291158e-01 1.29482e-10 7.15145e-10 2 -5.740408729028230e-01 -5.740408729075986e-01 4.77562e-12 5.34136e-11 3 1.516496427368110e+00 1.516496427310956e+00 5.71536e-11 4.78166e-10 ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.132059041966853e-01 1.132059042721780e-01 7.54926e-11 9.99289e-09 2 1.011212197152515e+00 1.011212205187127e+00 8.03461e-09 1.58523e-08 3 7.674781427410616e-01 7.674781402302043e-01 2.51086e-09 1.15330e-08 ----------------------------------------------------------------------------------------------------- 5 Ga 1 1.516879874043087e+00 1.516879873610312e+00 4.32775e-10 1.24630e-09 2 -1.378142447189721e+00 -1.378142447140554e+00 4.91667e-11 3.27994e-10 3 -2.315832177525075e-01 -2.315832178780665e-01 1.25559e-10 8.34217e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 4.161551582724837e-01 4.161551582593330e-01 1.31508e-11 2.95031e-10 2 7.790980511661126e-01 7.790980511337124e-01 3.24002e-11 1.19734e-10 3 -9.553400267383653e-01 -9.553400267266976e-01 1.16677e-11 1.25336e-10 ----------------------------------------------------------------------------------------------------- 7 Ga 1 9.995806569615201e-02 9.995806568580634e-02 1.03457e-11 1.47391e-10 2 -2.483306527397962e+00 -2.483306527364275e+00 3.36864e-11 7.80078e-10 3 -1.405850385762582e+00 -1.405850385686864e+00 7.57174e-11 6.15563e-10 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -1.673718105328178e+00 -1.673718104581251e+00 7.46927e-10 6.26914e-09 2 -1.092049875575990e+00 -1.092049875952833e+00 3.76843e-10 4.86107e-09 3 1.655921216054440e+00 1.655921215721072e+00 3.33368e-10 1.72039e-09 ----------------------------------------------------------------------------------------------------- 9 Ga 1 1.511200161223366e-01 1.511200158792351e-01 2.43102e-10 4.41129e-09 2 -1.108333809417150e+00 -1.108333809479046e+00 6.18958e-11 1.04994e-09 3 -4.112536245260699e-01 -4.112536244323697e-01 9.37002e-11 7.42963e-10 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -3.130445778166585e-01 -3.130445778459544e-01 2.92958e-11 1.80495e-10 2 6.045638117859999e-01 6.045638117410996e-01 4.49003e-11 3.70231e-10 3 -1.025518486352930e+00 -1.025518486349879e+00 3.05067e-12 2.36434e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -2.282905750111971e+00 -2.282905749848001e+00 2.63969e-10 1.75650e-08 2 -1.537112445120769e+00 -1.537112445089999e+00 3.07694e-11 2.69252e-09 3 6.531683112755482e-01 6.531683119846187e-01 7.09070e-10 2.24583e-08 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -6.128666591051463e-02 -6.128666588533191e-02 2.51827e-11 4.24149e-10 2 8.667736746573959e-01 8.667736741771073e-01 4.80289e-10 1.37391e-09 3 5.990730290381168e-01 5.990730290306188e-01 7.49800e-12 2.06901e-09 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -6.708412866367508e-01 -6.708412848722376e-01 1.76451e-09 6.55702e-09 2 -1.256017394762851e+00 -1.256017394175192e+00 5.87659e-10 3.90234e-09 3 -3.566919352748126e+00 -3.566919350688250e+00 2.05988e-09 2.62429e-08 * ----------------------------------------------------------------------------------------------------- 14 Ga 1 2.326967679795568e-01 2.326967678697470e-01 1.09810e-10 2.37904e-09 2 6.073973678215360e-01 6.073973677950415e-01 2.64945e-11 4.82552e-10 3 -2.889249408564168e-01 -2.889249409499720e-01 9.35552e-11 1.82966e-09 ----------------------------------------------------------------------------------------------------- 15 Ga 1 2.702755556992889e+00 2.702755560719794e+00 3.72691e-09 9.19651e-08 * 2 -1.052254765333897e+00 -1.052254769218991e+00 3.88509e-09 3.19781e-08 * 3 1.116435350057110e+00 1.116435350172150e+00 1.15039e-10 6.43894e-10 ----------------------------------------------------------------------------------------------------- 16 Ga 1 4.877854644720876e-01 4.877854665779274e-01 2.10584e-09 2.41720e-08 2 2.827063010668976e+00 2.827063020654338e+00 9.98536e-09 7.00087e-08 * 3 1.506163691492716e+00 1.506163690961301e+00 5.31415e-10 5.19956e-10 ----------------------------------------------------------------------------------------------------- 17 Ga 1 -4.767373171610726e-01 -4.767373152074963e-01 1.95358e-09 1.67239e-09 2 -2.644107405939781e-01 -2.644107403105794e-01 2.83399e-10 3.20144e-09 3 -1.021465981241164e+00 -1.021465981379550e+00 1.38386e-10 7.56114e-09 ----------------------------------------------------------------------------------------------------- 18 Ga 1 7.995842746902648e-01 7.995842764488994e-01 1.75863e-09 2.65837e-09 2 1.434745719420589e+00 1.434745719349528e+00 7.10609e-11 3.14325e-09 3 -8.077363908428379e-01 -8.077363906216785e-01 2.21159e-10 9.85427e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 6.419739839397778e-01 6.419739839812896e-01 4.15118e-11 4.14015e-10 2 -7.734355015351196e-01 -7.734355014697701e-01 6.53495e-11 1.17528e-09 3 7.208136969003245e-01 7.208136968934464e-01 6.87805e-12 3.37704e-10 ----------------------------------------------------------------------------------------------------- 20 Ga 1 -2.067615623897858e-01 -2.067615623877479e-01 2.03793e-12 4.88466e-10 2 1.233112134113889e+00 1.233112134070161e+00 4.37279e-11 2.47543e-10 3 2.287179611563444e-01 2.287179611766840e-01 2.03396e-11 4.01478e-10 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -1.994807654880495e+00 -1.994807654642753e+00 2.37742e-10 5.74838e-10 2 -4.442384996072331e-01 -4.442384996104304e-01 3.19733e-12 1.76570e-10 3 -1.336808661973007e+00 -1.336808661928607e+00 4.44000e-11 2.72098e-08 * ----------------------------------------------------------------------------------------------------- 22 Ga 1 4.466935716533847e-01 4.466935715395531e-01 1.13832e-10 1.01115e-09 2 3.041713084620988e+00 3.041713084590307e+00 3.06808e-11 9.60562e-10 3 1.304151859297200e+00 1.304151859130385e+00 1.66815e-10 3.37886e-08 * ----------------------------------------------------------------------------------------------------- 23 Ga 1 7.602296964227924e-01 7.602296964223062e-01 4.86167e-13 2.29913e-10 2 -8.040636109080641e-02 -8.040636102844868e-02 6.23577e-11 1.26918e-09 3 1.217159448834460e+00 1.217159448875777e+00 4.13176e-11 1.30114e-10 ----------------------------------------------------------------------------------------------------- 24 Ga 1 2.013876976230666e-01 2.013876978801237e-01 2.57057e-10 2.54353e-09 2 9.633555073229917e-01 9.633555068428270e-01 4.80165e-10 3.47728e-09 3 -2.496600577186380e-02 -2.496600570152655e-02 7.03372e-11 1.23169e-09 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -4.988773716698989e-01 -4.988773716812220e-01 1.13231e-11 4.18648e-10 2 -1.554127869651910e+00 -1.554127869703983e+00 5.20737e-11 5.14609e-10 3 1.515701318648147e-01 1.515701317462171e-01 1.18598e-10 4.05080e-09 ----------------------------------------------------------------------------------------------------- 26 Ga 1 6.785802516584299e-01 6.785802503526899e-01 1.30574e-09 1.52486e-09 2 1.276292184153912e+00 1.276292186548594e+00 2.39468e-09 2.80928e-08 * 3 -1.488451959767648e+00 -1.488451962364933e+00 2.59729e-09 1.01897e-08 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.257771102889110e+00 1.257771102630961e+00 2.58148e-10 5.32671e-09 2 -3.399520789604531e+00 -3.399520791687498e+00 2.08297e-09 2.57955e-08 * 3 5.099876933169771e-01 5.099876931884053e-01 1.28572e-10 2.30292e-08 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -1.959839617942055e+00 -1.959839618566593e+00 6.24537e-10 5.26923e-09 2 1.549866591440208e+00 1.549866590867959e+00 5.72249e-10 3.17643e-09 3 3.152252297138985e-01 3.152252297772597e-01 6.33612e-11 2.05809e-09 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -1.197993960322100e+00 -1.197993961315773e+00 9.93673e-10 5.39631e-08 * 2 -1.944059130158084e+00 -1.944059148200425e+00 1.80423e-08 8.69538e-08 * 3 5.760078570621894e-01 5.760078252932782e-01 3.17689e-08 3.99361e-07 * ----------------------------------------------------------------------------------------------------- 30 Ga 1 4.501309354483309e-01 4.501309356828492e-01 2.34518e-10 2.03277e-09 2 1.115711027713441e+00 1.115711027112594e+00 6.00847e-10 7.54656e-10 3 -9.028850121758325e-02 -9.028849992162756e-02 1.29596e-09 1.37394e-09 ----------------------------------------------------------------------------------------------------- 31 Ga 1 8.157200527527455e-01 8.157200511910317e-01 1.56171e-09 2.04006e-08 2 -1.388679755823966e+00 -1.388679756214880e+00 3.90914e-10 4.33489e-09 3 5.582913895114197e-01 5.582913896918360e-01 1.80416e-10 2.23733e-09 ----------------------------------------------------------------------------------------------------- 32 Ga 1 2.579649073922817e-01 2.579649073820296e-01 1.02521e-11 7.12545e-10 2 1.181214642819192e+00 1.181214642873834e+00 5.46414e-11 1.55201e-10 3 4.613448083471942e-01 4.613448084124445e-01 6.52503e-11 4.91477e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 1.43535e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = In | a0 = 4.717012405395508 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -1.609802116921909e-01 -1.609802117034406e-01 1.12498e-11 8.99085e-11 2 -4.396759002594342e-01 -4.396759002482439e-01 1.11903e-11 5.26847e-10 3 -3.951175905754986e-01 -3.951175905656404e-01 9.85817e-12 1.24713e-10 ----------------------------------------------------------------------------------------------------- 2 In 1 1.198889909994987e+00 1.198889909957887e+00 3.71005e-11 3.31956e-09 2 -5.785126304910073e-01 -5.785126302626421e-01 2.28365e-10 2.75615e-09 3 -5.879576525992284e-01 -5.879576524291267e-01 1.70102e-10 8.02434e-09 ----------------------------------------------------------------------------------------------------- 3 In 1 1.377147286783381e-01 1.377147286878672e-01 9.52902e-12 2.44927e-10 2 1.040635960880593e-01 1.040635960767754e-01 1.12839e-11 4.63884e-11 3 3.893235188911466e-01 3.893235188899229e-01 1.22363e-12 2.19791e-12 ----------------------------------------------------------------------------------------------------- 4 In 1 -2.651264697685225e-01 -2.651264697080579e-01 6.04646e-11 3.36363e-10 2 3.064341682851484e-01 3.064341683186531e-01 3.35048e-11 1.80831e-10 3 1.295943419001070e+00 1.295943419039701e+00 3.86304e-11 3.75852e-10 ----------------------------------------------------------------------------------------------------- 5 In 1 -1.298412267685636e+00 -1.298412267399674e+00 2.85962e-10 3.47219e-09 2 2.068113713849071e-02 2.068113712849277e-02 9.99795e-12 1.00316e-10 3 -8.792346272722360e-01 -8.792346272391962e-01 3.30398e-11 7.00712e-11 ----------------------------------------------------------------------------------------------------- 6 In 1 3.116986052235491e-01 3.116986051537472e-01 6.98019e-11 5.30988e-10 2 5.679979432906708e-01 5.679979434875769e-01 1.96906e-10 5.76795e-10 3 1.981653947952858e-02 1.981653936698016e-02 1.12548e-10 2.95424e-10 ----------------------------------------------------------------------------------------------------- 7 In 1 7.652196747827102e-01 7.652196746325136e-01 1.50197e-10 2.31221e-10 2 9.677741723552078e-03 9.677741822615025e-03 9.90629e-11 1.44346e-10 3 1.448255428625405e+00 1.448255428692152e+00 6.67471e-11 1.26009e-09 ----------------------------------------------------------------------------------------------------- 8 In 1 4.922217499645317e-01 4.922217499866582e-01 2.21265e-11 1.25417e-09 2 -7.588706546497146e-01 -7.588706544857475e-01 1.63967e-10 2.87778e-09 3 -4.444998051296012e-01 -4.444998050392024e-01 9.03988e-11 8.15442e-10 ----------------------------------------------------------------------------------------------------- 9 In 1 -4.073521829192444e-01 -4.073521829034270e-01 1.58175e-11 1.18976e-10 2 3.053381610062418e-01 3.053381607613367e-01 2.44905e-10 3.20129e-10 3 -3.871653275628348e-01 -3.871653275267751e-01 3.60597e-11 1.94814e-10 ----------------------------------------------------------------------------------------------------- 10 In 1 5.775405037203991e-02 5.775405035582572e-02 1.62142e-11 1.80419e-10 2 2.740181737717753e-01 2.740181734592522e-01 3.12523e-10 1.37338e-10 3 -3.753587155959124e-01 -3.753587156117961e-01 1.58837e-11 1.76556e-09 ----------------------------------------------------------------------------------------------------- 11 In 1 -3.809207116556191e-01 -3.809207116360678e-01 1.95513e-11 1.28524e-10 2 6.397361247248663e-01 6.397361247562295e-01 3.13632e-11 2.72512e-10 3 1.293951954604964e+00 1.293951954619050e+00 1.40854e-11 6.12671e-10 ----------------------------------------------------------------------------------------------------- 12 In 1 -5.775614573732032e-02 -5.775614575730328e-02 1.99830e-11 2.95734e-10 2 1.488470435651151e-01 1.488470435459474e-01 1.91677e-11 2.84069e-10 3 3.160956408345196e-01 3.160956408185680e-01 1.59516e-11 1.83348e-10 ----------------------------------------------------------------------------------------------------- 13 In 1 -2.841030969111550e-01 -2.841030970914327e-01 1.80278e-10 1.84382e-09 2 -1.936315758065347e-01 -1.936315758304747e-01 2.39400e-11 2.97889e-10 3 -2.435917554371414e-01 -2.435917554920100e-01 5.48686e-11 4.47286e-10 ----------------------------------------------------------------------------------------------------- 14 In 1 1.175936595361384e-01 1.175936595739178e-01 3.77794e-11 8.52156e-10 2 4.428736586584422e-01 4.428736586955783e-01 3.71361e-11 3.45279e-09 3 -5.932226329959666e-01 -5.932226329501952e-01 4.57714e-11 6.80102e-10 ----------------------------------------------------------------------------------------------------- 15 In 1 4.092834617421776e-01 4.092834620107167e-01 2.68539e-10 6.19411e-10 2 -1.726114176702117e+00 -1.726114180841162e+00 4.13904e-09 5.42496e-09 3 6.098172322589707e-01 6.098172320336132e-01 2.25358e-10 7.86338e-09 ----------------------------------------------------------------------------------------------------- 16 In 1 -8.487807249793508e-01 -8.487807248489380e-01 1.30413e-10 5.53881e-10 2 7.870376397171973e-01 7.870376399985248e-01 2.81328e-10 6.38870e-11 3 1.653466719427381e-01 1.653466717413031e-01 2.01435e-10 1.73861e-09 ----------------------------------------------------------------------------------------------------- 17 In 1 -8.265765207105416e-01 -8.265765206673149e-01 4.32266e-11 2.64562e-09 2 -1.667735930958453e+00 -1.667735934464881e+00 3.50643e-09 2.01089e-09 3 -1.261223777450833e+00 -1.261223780015162e+00 2.56433e-09 2.36727e-09 ----------------------------------------------------------------------------------------------------- 18 In 1 1.492703298812879e+00 1.492703298548267e+00 2.64612e-10 9.11793e-10 2 1.744669811346033e+00 1.744669811404630e+00 5.85971e-11 3.29249e-09 3 -1.332062044984467e+00 -1.332062045470022e+00 4.85556e-10 1.72302e-09 ----------------------------------------------------------------------------------------------------- 19 In 1 -7.472614029727092e-01 -7.472614028460528e-01 1.26656e-10 6.34047e-10 2 -3.948720770728300e-01 -3.948720770513858e-01 2.14442e-11 2.19848e-08 * 3 1.613026075816899e+00 1.613026075837558e+00 2.06586e-11 3.75278e-10 ----------------------------------------------------------------------------------------------------- 20 In 1 -8.126124534326485e-01 -8.126124536133092e-01 1.80661e-10 9.36955e-08 * 2 1.248131515368051e+00 1.248131515667668e+00 2.99617e-10 2.41746e-09 3 1.705787901973649e+00 1.705787901913623e+00 6.00267e-11 3.08021e-09 ----------------------------------------------------------------------------------------------------- 21 In 1 1.033196915215690e+00 1.033196915753881e+00 5.38191e-10 5.65145e-10 2 -4.572261972981069e-01 -4.572261980406342e-01 7.42527e-10 2.90203e-09 3 -1.633978689367427e+00 -1.633978688985115e+00 3.82312e-10 4.30624e-10 ----------------------------------------------------------------------------------------------------- 22 In 1 5.139264864982059e-01 5.139264832832899e-01 3.21492e-09 1.08084e-08 2 1.410256214830229e+00 1.410256214863819e+00 3.35902e-11 1.28647e-09 3 -2.083606451610685e+00 -2.083606452038885e+00 4.28199e-10 3.49387e-08 * ----------------------------------------------------------------------------------------------------- 23 In 1 1.116628559080936e-01 1.116628559191011e-01 1.10075e-11 8.35449e-10 2 -1.071940874241919e+00 -1.071940874488967e+00 2.47048e-10 5.12944e-09 3 9.479536070592386e-01 9.479536062455050e-01 8.13734e-10 1.71982e-09 ----------------------------------------------------------------------------------------------------- 24 In 1 -1.089671377435395e+00 -1.089671380459946e+00 3.02455e-09 1.37338e-08 * 2 5.250956701086895e-01 5.250956681398018e-01 1.96889e-09 4.47186e-08 * 3 7.562981995871232e-01 7.562981985464720e-01 1.04065e-09 1.35808e-08 * ----------------------------------------------------------------------------------------------------- 25 In 1 9.186535788237550e-02 9.186535826180055e-02 3.79425e-10 5.63018e-10 2 -8.979259575776507e-01 -8.979259578584524e-01 2.80802e-10 4.62732e-09 3 -4.929911751717376e-01 -4.929911754263480e-01 2.54610e-10 7.07435e-10 ----------------------------------------------------------------------------------------------------- 26 In 1 9.804679670080305e-02 9.804679223503025e-02 4.46577e-09 8.16772e-09 2 2.681299992689639e-01 2.681299990849137e-01 1.84050e-10 1.26787e-10 3 -7.992572608437157e-01 -7.992572609979989e-01 1.54283e-10 5.83320e-09 ----------------------------------------------------------------------------------------------------- 27 In 1 2.092631546084257e-01 2.092631544281060e-01 1.80320e-10 9.11743e-08 * 2 -1.017397319305856e+00 -1.017397318484056e+00 8.21800e-10 9.17759e-08 * 3 9.497375447714179e-02 9.497375450382869e-02 2.66869e-11 3.74013e-10 ----------------------------------------------------------------------------------------------------- 28 In 1 -2.173944347959200e-01 -2.173944345547505e-01 2.41169e-10 8.72855e-10 2 3.791833961752455e-01 3.791833960475313e-01 1.27714e-10 4.50226e-10 3 2.634581705549228e-01 2.634581693520683e-01 1.20285e-09 1.33858e-08 * ----------------------------------------------------------------------------------------------------- 29 In 1 -2.400489391568417e-01 -2.400489388309139e-01 3.25928e-10 1.24737e-09 2 -6.847810613340024e-01 -6.847810613681697e-01 3.41673e-11 1.12377e-09 3 1.968089583153860e-01 1.968089580925963e-01 2.22790e-10 9.78718e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 -4.134342447672738e-03 -4.134344562314139e-03 2.11464e-09 2.41950e-09 2 1.998503183777657e-01 1.998503183064425e-01 7.13231e-11 1.02038e-09 3 1.925538966919676e-01 1.925538960873598e-01 6.04608e-10 5.65660e-08 * ----------------------------------------------------------------------------------------------------- 31 In 1 2.041807916267087e-01 2.041807914308714e-01 1.95837e-10 1.16747e-09 2 -1.869320786066141e-01 -1.869320783054179e-01 3.01196e-10 1.55925e-09 3 -8.981781415400684e-02 -8.981781420352941e-02 4.95226e-11 1.09860e-09 ----------------------------------------------------------------------------------------------------- 32 In 1 3.959097847531131e-01 3.959097844082913e-01 3.44822e-10 5.72976e-08 * 2 6.935941208597016e-01 6.935941213493828e-01 4.89681e-10 3.29363e-08 * 3 2.896743506366209e-01 2.896743505290356e-01 1.07585e-10 3.83343e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 5.11482e-07 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 = N | a0 = 4.492725372314453 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.639373380956247e+00 -1.639373380958612e+00 2.36566e-12 1.86904e-11 2 -2.065482621604210e+00 -2.065482621654561e+00 5.03513e-11 1.13550e-09 3 -5.542014896981751e-01 -5.542014896553362e-01 4.28388e-11 8.83053e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 4.292288842279176e-01 4.292288844940756e-01 2.66158e-10 1.16128e-08 * 2 2.720457481694824e+00 2.720457483938204e+00 2.24338e-09 1.28181e-08 * 3 -1.175014522347601e+00 -1.175014521849707e+00 4.97894e-10 1.67485e-09 ----------------------------------------------------------------------------------------------------- 3 N 1 -2.984735926162953e+00 -2.984735926352179e+00 1.89226e-10 2.95122e-09 2 -1.139752398356120e+00 -1.139752398348218e+00 7.90257e-12 1.08282e-10 3 -2.774130234340965e+00 -2.774130234435444e+00 9.44795e-11 2.09484e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 8.590569583183935e-01 8.590569582669308e-01 5.14626e-11 3.81688e-09 2 1.921265557032156e+00 1.921265556872708e+00 1.59448e-10 1.15496e-10 3 9.840976845481353e-01 9.840976846054199e-01 5.72846e-11 4.55820e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 4.448686426392681e-01 4.448686425870807e-01 5.21874e-11 2.07257e-10 2 7.097062555317496e-01 7.097062555301521e-01 1.59750e-12 3.25322e-10 3 1.234613468988095e+00 1.234613469069095e+00 8.09992e-11 6.96419e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 -7.822519443364134e-01 -7.822519444857162e-01 1.49303e-10 4.19973e-10 2 -2.782920425991536e-01 -2.782920424332845e-01 1.65869e-10 2.14460e-09 3 9.901884254754193e-01 9.901884249060735e-01 5.69346e-10 1.29269e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 -9.570274195901610e-01 -9.570274195366822e-01 5.34788e-11 1.71263e-08 * 2 9.578906600186423e-01 9.578906600149999e-01 3.64242e-12 9.95193e-10 3 -6.052300435948117e-01 -6.052300436255312e-01 3.07195e-11 1.49467e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 -2.746934025728628e+00 -2.746934025559089e+00 1.69539e-10 1.03783e-09 2 -6.069673006161173e+00 -6.069673005518462e+00 6.42711e-10 3.87184e-09 3 -8.162251540700052e-01 -8.162251540666979e-01 3.30724e-12 1.47082e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 8.353438874168044e-01 8.353438874220741e-01 5.26967e-12 8.77031e-11 2 -8.467968199759540e-01 -8.467968199657714e-01 1.01826e-11 2.98232e-10 3 6.002112833394569e-01 6.002112833758556e-01 3.63987e-11 6.38683e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 1.493955668696542e+00 1.493955668678689e+00 1.78533e-11 5.99039e-10 2 -7.697555619059467e-01 -7.697555619016576e-01 4.28912e-12 2.19768e-10 3 -6.705470074090922e-01 -6.705470073805853e-01 2.85070e-11 1.16938e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -4.326622029830441e+00 -4.326622029770979e+00 5.94618e-11 8.66892e-10 2 -5.345268755334244e-01 -5.345268755534036e-01 1.99792e-11 7.15930e-10 3 -1.223597741815447e+00 -1.223597741821533e+00 6.08602e-12 8.08367e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.637691100983733e+00 -1.637691100915032e+00 6.87010e-11 3.16439e-10 2 -5.101035847034385e-01 -5.101035847142266e-01 1.07880e-11 2.56155e-10 3 5.101649371358314e-01 5.101649371026137e-01 3.32178e-11 8.56576e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 1.819430172076521e+00 1.819430171781088e+00 2.95433e-10 4.73471e-09 2 1.656426694703762e+00 1.656426693906940e+00 7.96822e-10 1.54851e-07 * 3 -1.347984380087662e+00 -1.347984379922134e+00 1.65528e-10 3.62427e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 6.868860053298301e-01 6.868860052904694e-01 3.93607e-11 3.89843e-10 2 -9.605650203565903e-01 -9.605650201479319e-01 2.08658e-10 2.62090e-10 3 -6.767907260414274e-01 -6.767907260230848e-01 1.83427e-11 2.29461e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 3.630030123533134e+00 3.630030123525484e+00 7.65032e-12 7.24074e-10 2 3.952224358762799e+00 3.952224358853724e+00 9.09250e-11 1.31181e-08 * 3 -1.283925317188093e+00 -1.283925317720959e+00 5.32866e-10 7.36455e-09 ----------------------------------------------------------------------------------------------------- 16 N 1 -9.708566605958430e-01 -9.708566606048300e-01 8.98703e-12 4.06869e-10 2 5.992001100159646e-01 5.992001100415331e-01 2.55684e-11 4.71339e-10 3 2.218379587629551e+00 2.218379587528937e+00 1.00614e-10 5.51551e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 1.303859610148668e+00 1.303859610192385e+00 4.37173e-11 5.99366e-10 2 -3.000712195773739e+00 -3.000712195837367e+00 6.36278e-11 8.12575e-08 * 3 -2.329866317662436e+00 -2.329866317820652e+00 1.58215e-10 7.32877e-08 * ----------------------------------------------------------------------------------------------------- 18 N 1 -2.929666130332352e+00 -2.929666130334611e+00 2.25908e-12 3.12491e-09 2 2.115397814205106e+00 2.115397814935451e+00 7.30345e-10 2.37140e-09 3 -4.636814695683893e-01 -4.636814694475674e-01 1.20822e-10 1.52488e-09 ----------------------------------------------------------------------------------------------------- 19 N 1 8.322088028341257e-01 8.322088026674883e-01 1.66637e-10 2.82950e-10 2 9.243701001777971e-01 9.243701001193652e-01 5.84319e-11 3.96905e-10 3 -1.085349255938492e+00 -1.085349255950567e+00 1.20752e-11 8.63313e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 4.443720467436232e-01 4.443720467127122e-01 3.09109e-11 4.25856e-10 2 2.958912177348113e+00 2.958912176530146e+00 8.17967e-10 7.45766e-08 * 3 2.536012102942727e+00 2.536012103226065e+00 2.83338e-10 1.09095e-08 ----------------------------------------------------------------------------------------------------- 21 N 1 4.156295962329097e+00 4.156295964027529e+00 1.69843e-09 9.19010e-09 2 -1.521789948921894e+00 -1.521789948285213e+00 6.36681e-10 1.99270e-09 3 3.356341952641696e+00 3.356341953591788e+00 9.50092e-10 8.26770e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 1.131866331746544e+00 1.131866331623167e+00 1.23377e-10 3.31849e-09 2 1.242636920839073e-01 1.242636921187068e-01 3.47996e-11 5.38033e-10 3 -2.375200602996003e-01 -2.375200603131143e-01 1.35139e-11 6.13153e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 5.777131141165093e-01 5.777131141974815e-01 8.09722e-11 6.45004e-09 2 -1.567768400988763e+00 -1.567768400766246e+00 2.22516e-10 2.27147e-09 3 4.359670087986725e-01 4.359670082374255e-01 5.61247e-10 3.40292e-08 * ----------------------------------------------------------------------------------------------------- 24 N 1 -3.056905043726819e+00 -3.056905044139926e+00 4.13106e-10 2.46727e-09 2 2.643381010885643e-01 2.643381010702868e-01 1.82774e-11 1.86034e-08 * 3 7.330725289837832e-01 7.330725289484962e-01 3.52870e-11 5.21643e-10 ----------------------------------------------------------------------------------------------------- 25 N 1 -3.316465687754412e+00 -3.316465687556944e+00 1.97468e-10 4.35881e-10 2 -4.242974437743100e+00 -4.242974439566307e+00 1.82321e-09 6.50827e-09 3 -4.306891245281746e+00 -4.306891245850191e+00 5.68445e-10 1.99025e-09 ----------------------------------------------------------------------------------------------------- 26 N 1 4.669075687290121e+00 4.669075687156397e+00 1.33724e-10 3.23557e-08 * 2 3.459694049229194e+00 3.459694049329513e+00 1.00319e-10 2.35000e-09 3 4.619384848860627e-01 4.619384846533138e-01 2.32749e-10 2.46024e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 3.000208001175656e+00 3.000208001249628e+00 7.39719e-11 4.25501e-10 2 -1.878949699062709e+00 -1.878949699254789e+00 1.92080e-10 7.04966e-10 3 2.412824255210544e+00 2.412824255210388e+00 1.56763e-13 4.83328e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -8.959312479761830e-01 -8.959312475949721e-01 3.81211e-10 2.59311e-09 2 2.021401546275294e+00 2.021401546362302e+00 8.70077e-11 6.10261e-10 3 1.673060006360797e+00 1.673060006430026e+00 6.92288e-11 5.86363e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 5.681231142089687e-01 5.681231139927859e-01 2.16183e-10 1.34711e-09 2 2.113762267263657e+00 2.113762263395551e+00 3.86811e-09 5.99974e-09 3 3.612974302627568e+00 3.612974301964668e+00 6.62900e-10 3.25174e-08 * ----------------------------------------------------------------------------------------------------- 30 N 1 -5.248887467960002e-01 -5.248887467849561e-01 1.10441e-11 4.95507e-10 2 7.460650525700664e-01 7.460650526098430e-01 3.97766e-11 1.35201e-10 3 -2.493381387503423e+00 -2.493381387484161e+00 1.92610e-11 1.31317e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 2.139713201323219e+00 2.139713201292374e+00 3.08455e-11 2.91405e-10 2 -2.434358829122497e+00 -2.434358827261224e+00 1.86127e-09 4.04561e-09 3 9.157538736333452e-01 9.157538735748778e-01 5.84673e-11 1.64295e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -2.252886869384755e+00 -2.252886869986586e+00 6.01831e-10 2.52787e-09 2 5.761255248071175e-01 5.761255248086261e-01 1.50857e-12 5.70085e-10 3 -6.312635503543216e-01 -6.312635503405923e-01 1.37292e-11 3.29017e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.82996e-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. MIXED STRUCTURE -- Species = Ga In N | a0 = 4.408982775432014 | (Configuration in file "config-GaInN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -4.384070434582047e-01 -4.384070434573987e-01 8.06022e-13 2.90912e-11 2 -4.756065241802560e-02 -4.756065239263982e-02 2.53858e-11 2.00565e-08 * 3 -1.039047743779875e+00 -1.039047743739148e+00 4.07268e-11 5.26848e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.196043940648500e+00 -2.196043935883003e+00 4.76550e-09 3.29237e-07 * 2 -4.016367915318965e-01 -4.016367913096106e-01 2.22286e-10 8.61844e-10 3 -3.876335791358521e-01 -3.876335786012587e-01 5.34593e-10 1.37210e-09 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.093072803394247e+00 1.093072802370483e+00 1.02376e-09 1.08104e-08 2 9.074479898033435e-01 9.074479896576700e-01 1.45673e-10 7.70655e-10 3 1.200031157400324e+00 1.200031157805461e+00 4.05136e-10 3.61781e-08 * ----------------------------------------------------------------------------------------------------- 4 Ga 1 2.607920926626102e-01 2.607920926454272e-01 1.71830e-11 5.93821e-10 2 6.967528985321367e-01 6.967528983424003e-01 1.89736e-10 1.26459e-09 3 9.443943010885253e-01 9.443943013061583e-01 2.17633e-10 2.15110e-09 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.005081567153589e-01 2.005081569640896e-01 2.48731e-10 1.13193e-08 2 4.614271133418744e-01 4.614271138144769e-01 4.72602e-10 1.28337e-08 3 5.081056058593642e-01 5.081056058472748e-01 1.20893e-11 1.95000e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.564579462804444e+00 1.564579463949202e+00 1.14476e-09 1.17906e-08 2 9.654536262158602e-01 9.654536292790654e-01 3.06321e-09 5.93346e-09 3 -2.465817612985114e+00 -2.465817613001041e+00 1.59268e-11 2.94561e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 4.458020339310064e+00 4.458020339283987e+00 2.60769e-11 1.08532e-09 2 -4.351552840868675e+00 -4.351552841072048e+00 2.03373e-10 4.11299e-09 3 -6.981185686407387e-01 -6.981185685682911e-01 7.24476e-11 2.07432e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 -8.688793498495431e-01 -8.688793500041501e-01 1.54607e-10 3.72975e-09 2 3.136139138852508e+00 3.136139138929379e+00 7.68714e-11 4.31428e-09 3 -8.877822696730366e-01 -8.877822691437914e-01 5.29245e-10 1.72027e-09 ----------------------------------------------------------------------------------------------------- 9 In 1 -2.032683289468327e+00 -2.032683290136478e+00 6.68151e-10 1.72620e-09 2 -1.253995721491304e+00 -1.253995721475204e+00 1.60993e-11 2.89102e-10 3 -2.203811992499463e-01 -2.203811994277933e-01 1.77847e-10 2.33527e-09 ----------------------------------------------------------------------------------------------------- 10 In 1 7.119120850911547e-01 7.119120851331203e-01 4.19657e-11 1.91060e-10 2 2.091874299425853e+00 2.091874299355136e+00 7.07168e-11 9.60487e-10 3 -9.104814318733332e-01 -9.104814318053377e-01 6.79955e-11 4.41795e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 8.714495412966182e-01 8.714495410409873e-01 2.55631e-10 8.45978e-10 2 -2.324718078407774e+00 -2.324718078276192e+00 1.31582e-10 1.93882e-08 * 3 1.379475212032620e+00 1.379475210596558e+00 1.43606e-09 5.45975e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 4.816957847016299e-01 4.816957938193163e-01 9.11769e-09 2.95943e-08 * 2 -5.489940025471183e-01 -5.489940030865085e-01 5.39390e-10 2.25651e-09 3 -3.501055765454238e-01 -3.501055751172431e-01 1.42818e-09 3.88386e-08 * ----------------------------------------------------------------------------------------------------- 13 N 1 -1.945075527335842e+00 -1.945075527716467e+00 3.80625e-10 3.81650e-10 2 1.192286539726943e+00 1.192286539951373e+00 2.24430e-10 6.35234e-10 3 -1.281276480103444e+00 -1.281276480147450e+00 4.40061e-11 5.72204e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 8.183537921487380e-01 8.183537921884244e-01 3.96864e-11 8.90684e-10 2 1.210745414180308e+00 1.210745413982770e+00 1.97538e-10 3.22455e-09 3 2.111385190678657e-01 2.111385189073589e-01 1.60507e-10 5.07442e-10 ----------------------------------------------------------------------------------------------------- 15 In 1 9.637719483726357e-01 9.637719484322349e-01 5.95992e-11 8.61244e-10 2 -9.243705496932757e-01 -9.243705500296675e-01 3.36392e-10 6.66032e-09 3 -4.401039597964327e-01 -4.401039600565808e-01 2.60148e-10 4.03911e-09 ----------------------------------------------------------------------------------------------------- 16 In 1 -2.446272348095335e-02 -2.446272402084125e-02 5.39888e-10 1.10842e-09 2 9.019736803357320e-01 9.019736802410206e-01 9.47113e-11 3.73572e-09 3 3.643065640871089e-01 3.643065638594798e-01 2.27629e-10 1.04084e-09 ----------------------------------------------------------------------------------------------------- 17 In 1 -3.553930090716193e-02 -3.553930090802159e-02 8.59660e-13 3.47111e-10 2 -5.958660513211148e-01 -5.958660514928467e-01 1.71732e-10 1.90082e-09 3 -1.076414226495255e+00 -1.076414226240018e+00 2.55237e-10 9.27299e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -2.124055749454187e+00 -2.124055750156622e+00 7.02435e-10 3.08069e-09 2 8.724060057222349e-01 8.724060050190450e-01 7.03190e-10 1.16561e-09 3 7.774763944226759e-01 7.774763947759429e-01 3.53267e-10 5.63820e-09 ----------------------------------------------------------------------------------------------------- 19 Ga 1 2.265295295425176e-01 2.265295295221867e-01 2.03308e-11 2.75158e-10 2 2.469305558782903e-02 2.469305559884688e-02 1.10178e-11 3.62107e-10 3 -4.049423542842037e-02 -4.049423543107429e-02 2.65392e-12 3.30472e-10 ----------------------------------------------------------------------------------------------------- 20 In 1 -1.209753082983134e+00 -1.209753083027808e+00 4.46736e-11 1.29629e-09 2 -1.385835264018632e+00 -1.385835263935764e+00 8.28688e-11 4.38362e-09 3 5.795182256008534e-01 5.795182254836455e-01 1.17208e-10 6.30436e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 -1.493924485626598e+00 -1.493924485816659e+00 1.90061e-10 3.27103e-08 * 2 -2.701397372686669e+00 -2.701397372277879e+00 4.08789e-10 3.87399e-10 3 5.131935101785912e+00 5.131935098920098e+00 2.86581e-09 3.93828e-08 * ----------------------------------------------------------------------------------------------------- 22 In 1 1.314052175486911e+00 1.314052175897170e+00 4.10258e-10 3.38478e-09 2 2.987627098443463e-02 2.987627103167630e-02 4.72417e-11 1.30339e-09 3 -8.310938158418710e-01 -8.310938157585533e-01 8.33177e-11 1.46300e-09 ----------------------------------------------------------------------------------------------------- 23 In 1 4.552124424519858e-01 4.552124424238922e-01 2.80936e-11 2.62747e-10 2 -1.065962288892701e+00 -1.065962289183772e+00 2.91071e-10 3.60161e-09 3 4.961948416170433e-01 4.961948411577102e-01 4.59333e-10 4.41422e-09 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -1.582724455366565e+00 -1.582724455375237e+00 8.67173e-12 3.61482e-10 2 8.324634443566382e-01 8.324634443152796e-01 4.13586e-11 4.04352e-10 3 1.197929438235314e-01 1.197929437803373e-01 4.31941e-11 1.94597e-10 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.087284326683246e+00 -1.087284326709883e+00 2.66369e-11 5.62540e-10 2 1.154056786407262e-02 1.154056787205368e-02 7.98106e-12 2.98855e-10 3 -1.600653798476596e+00 -1.600653798483342e+00 6.74549e-12 1.00161e-09 ----------------------------------------------------------------------------------------------------- 26 In 1 1.618977872895547e+00 1.618977881450560e+00 8.55501e-09 2.72222e-07 * 2 1.379859026394681e+00 1.379859027186259e+00 7.91578e-10 6.35678e-09 3 -1.354809110177431e+00 -1.354809112990534e+00 2.81310e-09 3.67406e-08 * ----------------------------------------------------------------------------------------------------- 27 In 1 2.489204222269585e+00 2.489204222286761e+00 1.71756e-11 5.23432e-10 2 5.101401115531675e-01 5.101401116737345e-01 1.20567e-10 8.38830e-10 3 4.972545326891132e-01 4.972545342620032e-01 1.57289e-09 2.20718e-09 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -8.542931290552112e-01 -8.542931290485748e-01 6.63636e-12 1.22188e-11 2 2.791833956622198e-01 2.791833956749565e-01 1.27366e-11 2.30904e-10 3 1.072540350662819e+00 1.072540350689633e+00 2.68137e-11 5.16333e-09 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -1.619932124750943e+00 -1.619932124761267e+00 1.03240e-11 1.40761e-09 2 2.504582098275041e-01 2.504582099842226e-01 1.56718e-10 8.08968e-10 3 3.068664111430433e-03 3.068664127801387e-03 1.63710e-11 1.16684e-10 ----------------------------------------------------------------------------------------------------- 30 Ga 1 2.486060699884378e-01 2.486060699828998e-01 5.53804e-12 1.85418e-10 2 9.523807846538047e-02 9.523807843113186e-02 3.42486e-11 2.42966e-10 3 4.330291500646595e-01 4.330291499726005e-01 9.20590e-11 4.24640e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -4.277773466528617e-01 -4.277773466894864e-01 3.66248e-11 1.60655e-10 2 5.894589782799509e-02 5.894589780147826e-02 2.65168e-11 1.53434e-09 3 -4.826739384810402e-01 -4.826739384841843e-01 3.14410e-12 6.26088e-10 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.640975565887945e-01 1.640975565372140e-01 5.15805e-11 4.07144e-10 2 -3.070151507835262e-01 -3.070151507638982e-01 1.96280e-11 1.16330e-10 3 3.486259823699558e-01 3.486259823760693e-01 6.11355e-12 1.21290e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 2.20698e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.11482e-07 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 5.11482e-07 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.