!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_MgZn__MO_710767216198_002 Supported species : Mg Zn 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 = Mg | a0 = 4.40720748901 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -7.097029419886451e-01 -5.241746156560045e-01 1.85528e-01 3.43871e-08 2 -6.684638206996156e-03 -1.016890715796628e-01 9.50044e-02 1.00334e-09 3 -7.808866397311283e-01 -4.902118682528461e-01 2.90675e-01 1.98166e-07 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.054726836159123e+00 1.118641065121413e-01 1.16659e+00 1.82436e-09 2 5.722968213244224e-01 4.250816239240638e-01 1.47215e-01 6.29127e-10 3 8.163345905751923e-01 -1.487067050829378e-01 9.65041e-01 6.50434e-08 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.200758070154538e+00 7.386621155539176e-01 4.62096e-01 9.10844e-08 2 9.586131468030726e-01 -8.562986353148524e-03 9.67176e-01 8.17725e-08 3 1.033818686898986e-01 4.820749670099737e-01 3.78693e-01 1.55815e-07 ----------------------------------------------------------------------------------------------------- 4 Mg 1 1.040891774830423e+00 -1.096589719694575e-01 1.15055e+00 1.88334e-07 2 -6.496114823656028e-01 -2.617295159849926e-01 3.87882e-01 1.06399e-07 3 1.130677866039834e-01 3.634842827223623e-01 2.50416e-01 7.94088e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 7.398464307287765e-01 6.124371585850763e-02 6.78603e-01 1.75992e-08 2 4.562587063008112e-01 -1.759884882270943e-01 6.32247e-01 1.85079e-07 3 4.520456533097168e-01 5.104883350595270e-03 4.46941e-01 1.28845e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -4.239231367773800e-01 -1.456792148387707e-01 2.78244e-01 4.60837e-08 2 3.226590786001761e-01 5.325898350627604e-01 2.09931e-01 5.70936e-08 3 4.446580697177764e-01 2.883727146343505e-01 1.56285e-01 2.31367e-08 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -1.335845118838949e-01 2.955860698937037e-01 4.29171e-01 2.87498e-08 2 3.327891125242312e-02 -5.526241971118276e-01 5.85903e-01 1.36563e-07 3 -1.722029282848627e+00 -7.179701590723381e-01 1.00406e+00 1.30448e-07 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -4.448748823213718e-02 -1.366859342901505e-01 9.21984e-02 1.55201e-07 2 -2.532344857065052e+00 -1.477532623640428e+00 1.05481e+00 1.59053e-07 3 3.775304175803337e-01 5.216153920546706e-01 1.44085e-01 8.40760e-08 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -1.060478621889700e-01 -5.154630232215800e-01 4.09415e-01 1.98166e-08 2 -1.819208218740358e-01 -3.912353987205005e-01 2.09315e-01 2.71927e-08 3 -6.756063059501438e-01 -1.040347890745007e+00 3.64742e-01 3.03337e-08 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -1.022748983477272e+00 -1.096226684715208e-01 9.13126e-01 1.19056e-07 2 2.977804566439330e-01 4.913477927230880e-01 1.93567e-01 4.13447e-08 3 -9.417237499873845e-01 -6.281863682329234e-01 3.13537e-01 3.54278e-08 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -9.392012306490816e-01 -5.665094137495090e-01 3.72692e-01 9.09966e-07 * 2 4.062261126049721e-01 -8.647314911032189e-02 4.92699e-01 9.91433e-08 3 1.314162731437184e+00 1.279759997984944e+00 3.44027e-02 1.83720e-07 ----------------------------------------------------------------------------------------------------- 12 Mg 1 3.199741134326295e-01 -2.768329970116620e-01 5.96807e-01 1.16772e-07 2 -6.557730761959499e-01 4.220043601908380e-01 1.07778e+00 1.81416e-09 3 4.723592682721281e-01 7.558239306451774e-01 2.83465e-01 1.66269e-07 ----------------------------------------------------------------------------------------------------- 13 Mg 1 4.107858569795163e-01 2.405517847655375e-01 1.70234e-01 8.38833e-08 2 -7.109331090334282e-01 -3.929685534678000e-01 3.17965e-01 7.08954e-08 3 -1.912186593763536e+00 -1.790197538702212e+00 1.21989e-01 4.46900e-07 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.129488723781415e-01 2.912402163330295e-02 3.83825e-01 3.14204e-09 2 3.280996648622837e-01 3.300079400844618e-01 1.90828e-03 6.83692e-10 3 -3.944979952423726e-01 -2.186072710445756e-02 3.72637e-01 2.11622e-07 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.214426399067996e+00 1.149444888384634e+00 6.49815e-02 5.00053e-09 2 -9.613498404496186e-01 -6.571534742682771e-01 3.04196e-01 1.71842e-07 3 6.093144295594046e-01 4.187527186450402e-01 1.90562e-01 7.74816e-09 ----------------------------------------------------------------------------------------------------- 16 Mg 1 1.370617444102163e+00 8.114111416496864e-01 5.59206e-01 3.73442e-07 2 5.011402146231115e-01 4.806027897850140e-01 2.05374e-02 2.67912e-07 3 5.293546497483641e-01 7.481434763538022e-01 2.18789e-01 7.85371e-09 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.851620977099316e-01 -5.460054366386216e-01 2.60843e-01 8.90439e-10 2 -1.138532215626560e-01 -5.411766397009949e-01 4.27323e-01 1.98270e-09 3 1.947690021120111e-02 -3.132903440649064e-01 3.32767e-01 5.15742e-09 ----------------------------------------------------------------------------------------------------- 18 Mg 1 8.655848910862018e-01 8.619965227935161e-01 3.58837e-03 3.49140e-09 2 1.992872568871839e-01 4.794328912221687e-01 2.80146e-01 2.02085e-07 3 -6.398678164680174e-01 -7.854612600560494e-01 1.45593e-01 4.62191e-08 ----------------------------------------------------------------------------------------------------- 19 Mg 1 5.416831465157419e-01 3.364106755988006e-01 2.05272e-01 5.40909e-10 2 -8.688036114367923e-01 -8.426841178617489e-01 2.61195e-02 1.72434e-07 3 2.128690546398047e-01 3.613008857378922e-01 1.48432e-01 2.25571e-09 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -2.580398572646478e-01 -6.449926887097922e-01 3.86953e-01 2.36796e-09 2 5.459493425243394e-01 6.968846690134244e-01 1.50935e-01 5.20950e-09 3 1.655400932245319e-01 3.174476514389166e-01 1.51908e-01 6.42057e-09 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.565023478021990e+00 -8.454342967086911e-01 7.19589e-01 9.51679e-09 2 4.155314214337191e-02 -2.947912567185088e-01 3.36344e-01 4.93473e-08 3 -9.778827985638340e-02 -1.684882089483720e-01 7.06999e-02 1.59271e-08 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -7.422463499330680e-01 2.525029900543669e-01 9.94749e-01 6.06767e-09 2 1.416049072165734e+00 1.087720488971132e+00 3.28329e-01 2.50620e-08 3 1.415398233212530e+00 1.513436873546090e-01 1.26405e+00 1.80813e-08 ----------------------------------------------------------------------------------------------------- 23 Mg 1 1.332869450343267e-01 3.176898678088683e-01 1.84403e-01 6.66241e-10 2 -3.590920559100153e-01 -1.474447404444208e-01 2.11647e-01 2.54360e-09 3 5.646958246807940e-01 2.653302715245292e-01 2.99366e-01 1.77589e-09 ----------------------------------------------------------------------------------------------------- 24 Mg 1 3.123955951912022e-01 -2.467867122359423e-02 3.37074e-01 8.64394e-09 2 9.189064748053757e-01 7.028389498572336e-01 2.16068e-01 2.07220e-07 3 -6.084444632645286e-01 2.245358116783629e-01 8.32980e-01 2.26697e-08 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -4.368121600363770e-01 -4.740511922165707e-01 3.72390e-02 2.98496e-09 2 -7.427680712418927e-02 -2.011454582402069e-01 1.26869e-01 9.66324e-09 3 -5.216379808180518e-01 -6.401778816477255e-01 1.18540e-01 3.89145e-09 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -8.748661184744996e-01 8.590616476667923e-02 9.60772e-01 1.06061e-07 2 -1.351532672835054e-01 4.068279905885788e-01 5.41981e-01 3.23312e-08 3 -4.317147491282722e-01 -7.028010336400677e-01 2.71086e-01 1.77993e-09 ----------------------------------------------------------------------------------------------------- 27 Mg 1 1.709212537067994e+00 1.235242102103315e+00 4.73970e-01 5.17853e-08 2 -6.935472482996911e-01 -9.579733851621546e-01 2.64426e-01 1.87462e-07 3 4.947732044395525e-04 6.867807404710109e-01 6.86286e-01 1.61106e-09 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.380752126105962e-01 -8.615961681825995e-01 4.23521e-01 3.72506e-08 2 7.548477024629462e-01 9.228838685035980e-01 1.68036e-01 5.16032e-08 3 4.611527895394785e-01 1.854970266823842e-01 2.75656e-01 6.77994e-09 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.178716005908532e+00 -1.123972051299404e+00 5.47440e-02 4.24712e-08 2 1.994268455888566e-01 -1.702237043601302e-01 3.69651e-01 6.72632e-08 3 4.127163335446176e-01 -1.140641042714202e-01 5.26780e-01 5.80506e-08 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -2.775266744740285e-02 -2.420406129261497e-02 3.54861e-03 1.87424e-08 2 4.852136609041278e-01 7.503872927572444e-01 2.65174e-01 5.29762e-08 3 1.824888569269566e-01 -5.640136271826176e-01 7.46502e-01 2.54617e-08 ----------------------------------------------------------------------------------------------------- 31 Mg 1 9.959729868446909e-02 5.591496031163421e-01 4.59552e-01 7.34473e-08 2 -9.691155434158002e-01 -8.619369073845019e-01 1.07179e-01 2.39594e-09 3 -5.051854605204494e-01 3.589014203961070e-01 8.64087e-01 5.45203e-08 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.308924364905677e-01 -1.572236084849482e-01 2.63312e-02 7.98045e-08 2 4.748729697261929e-01 3.947239831460827e-01 8.01490e-02 2.98997e-09 3 5.645269929005609e-01 7.115073914812244e-01 1.46980e-01 2.67229e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = Zn | a0 = 4.01923656464 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 8.566026004662778e-01 -3.514040354407719e-02 8.91743e-01 3.14720e-09 2 5.999271057027048e-01 -6.726025176648945e-02 6.67187e-01 3.26376e-08 3 1.932495357481529e+00 5.407564760299514e-01 1.39174e+00 4.85634e-08 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -4.685370231480654e-01 -5.019283364068920e-02 4.18344e-01 3.32539e-08 2 -2.018735660649516e-02 4.380545392675211e-01 4.58242e-01 2.24451e-08 3 2.222465190490160e-01 1.636853740831964e-01 5.85611e-02 7.63081e-08 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -8.248726666907995e-01 -1.850475717664464e-01 6.39825e-01 9.29679e-09 2 3.799750434767213e-02 9.251710430766455e-02 5.45196e-02 8.75740e-09 3 -1.796391732643696e-01 2.477444834053937e-01 4.27384e-01 2.55423e-08 ----------------------------------------------------------------------------------------------------- 4 Zn 1 1.316429676500102e-01 1.558011388608830e-01 2.41582e-02 1.12768e-09 2 -1.054027707019603e+00 -6.300065918112733e-01 4.24021e-01 4.47730e-09 3 -5.889105014807835e-01 -2.219874585410447e-01 3.66923e-01 4.85448e-10 ----------------------------------------------------------------------------------------------------- 5 Zn 1 1.027779649865468e+00 8.069386763824805e-01 2.20841e-01 2.02326e-08 2 6.944791840515820e-01 6.771204512939487e-01 1.73587e-02 1.03376e-09 3 8.794382737210297e-01 8.904764508955547e-01 1.10382e-02 1.24523e-09 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -8.502968733129276e-01 -8.501926041268717e-01 1.04269e-04 3.49105e-09 2 -4.730751721910836e-01 -5.053689462115031e-01 3.22938e-02 1.36678e-07 3 9.425707673900900e-01 9.428830417023499e-01 3.12274e-04 1.36589e-08 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -1.108164846064870e+00 -1.113861044739213e+00 5.69620e-03 5.55202e-07 * 2 1.122241679636551e+00 1.131798114246056e+00 9.55643e-03 5.79899e-07 * 3 -6.860064526499053e-01 -4.553097122974434e-01 2.30697e-01 3.75151e-09 ----------------------------------------------------------------------------------------------------- 8 Zn 1 3.793625149967535e-01 4.805165967567937e-01 1.01154e-01 6.22788e-08 2 -1.777356702153156e+00 -1.631515328055926e+00 1.45841e-01 3.77970e-09 3 -5.968836050438491e-01 -6.637242428680102e-01 6.68406e-02 2.07397e-07 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -3.026920844330691e-01 -3.104762245420951e-01 7.78414e-03 5.60888e-08 2 -6.778538349854725e-01 -9.092019004433616e-01 2.31348e-01 1.76962e-07 3 8.914718675675003e-01 9.065442351517955e-01 1.50724e-02 9.03797e-10 ----------------------------------------------------------------------------------------------------- 10 Zn 1 9.302856655370958e-01 1.132855009840839e+00 2.02569e-01 8.47444e-08 2 2.830364966290252e-01 2.832658812366959e-01 2.29385e-04 6.76938e-07 * 3 9.256636788076998e-01 9.418022828861774e-01 1.61386e-02 3.84049e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -1.210724428318658e+00 -1.179309985217357e+00 3.14144e-02 3.53416e-08 2 9.304361242403071e-01 9.466208309859380e-01 1.61847e-02 2.03478e-07 3 -6.266093870903181e-01 -6.422781695525529e-01 1.56688e-02 8.33516e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -3.380979888791465e-01 -3.380979898078810e-01 9.28734e-10 6.27386e-09 2 -8.475757064379975e-01 -8.475757057482074e-01 6.89790e-10 5.40208e-09 3 -1.246048320760936e+00 -1.246048320485539e+00 2.75397e-10 4.47881e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 4.862562189715667e-01 -4.891173429837641e-02 5.35168e-01 4.84262e-09 2 3.423436796043389e-01 -9.740987260099766e-02 4.39754e-01 4.83998e-07 * 3 -1.876108081821920e-01 -1.790124392499431e-01 8.59837e-03 1.20184e-07 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -7.868898878348277e-01 4.127301410203110e-02 8.28163e-01 2.05465e-08 2 -5.757122681315091e-01 -2.234064107138921e-02 5.53372e-01 4.98181e-09 3 1.646100207395326e+00 2.058647547168575e-01 1.44024e+00 5.50979e-09 ----------------------------------------------------------------------------------------------------- 15 Zn 1 6.966118484903040e-01 6.347091873685371e-01 6.19027e-02 1.71237e-08 2 1.253012010008362e+00 8.958284887252870e-01 3.57184e-01 2.28611e-08 3 -1.140336650419977e+00 -7.127849336373449e-01 4.27552e-01 1.55390e-07 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -1.075116292744240e+00 -1.529280426098785e+00 4.54164e-01 5.57577e-07 * 2 -2.490537939826670e-01 -1.957036136710079e-01 5.33502e-02 3.11135e-09 3 -1.533158376420003e+00 -1.131855847521030e+00 4.01303e-01 2.56500e-08 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.122858451713439e+00 1.160901468938258e+00 3.80430e-02 5.58287e-09 2 1.629645036255639e+00 1.608758616576296e+00 2.08864e-02 5.31728e-09 3 -5.405182053765205e-01 8.936447189329637e-02 6.29883e-01 3.13994e-08 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -8.492292340990738e-01 -7.287298835333987e-01 1.20499e-01 6.51775e-08 2 -7.596548316424878e-01 -8.223038739697603e-01 6.26490e-02 1.44645e-06 * 3 -7.452207540870712e-02 -2.015137364847010e-02 5.43707e-02 2.20844e-07 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -7.074902985707091e-01 -5.259189946378178e-01 1.81571e-01 5.64665e-09 2 3.407721000880330e-01 3.326454970657446e-01 8.12660e-03 4.19880e-08 3 -6.220476416953329e-01 -6.218481426033889e-01 1.99499e-04 7.68858e-10 ----------------------------------------------------------------------------------------------------- 20 Zn 1 7.745968677152348e-01 7.745968681139282e-01 3.98693e-10 1.18825e-09 2 -1.813840251717546e-01 -1.813840257744279e-01 6.02673e-10 3.11227e-09 3 -1.158215978700299e+00 -1.158215977200463e+00 1.49984e-09 9.46722e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 5.430249722317244e-01 4.044525351809854e-02 5.02580e-01 1.21483e-08 2 2.323346721111416e-01 2.051950991575538e-01 2.71396e-02 7.71388e-09 3 3.618157624222815e-01 -1.437542532529935e-01 5.05570e-01 4.68926e-08 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -8.435797354450215e-02 -4.134143053921596e-02 4.30165e-02 4.03591e-08 2 -1.238570551309250e+00 -8.199255996531071e-01 4.18645e-01 2.75698e-07 * 3 4.852281580978265e-01 3.768450482717080e-02 4.47544e-01 3.98760e-07 * ----------------------------------------------------------------------------------------------------- 23 Zn 1 -4.149290239828773e-01 3.558919245050755e-01 7.70821e-01 3.86506e-08 2 4.339020199249101e-01 -2.566862052370201e-01 6.90588e-01 9.32101e-09 3 -4.988916199744333e-01 5.704608996556787e-02 5.55938e-01 1.49154e-08 ----------------------------------------------------------------------------------------------------- 24 Zn 1 3.632161043873091e-01 -3.395520235672217e-01 7.02768e-01 5.90279e-09 2 -3.815577645736382e-01 1.894096425313755e-01 5.70967e-01 7.98798e-08 3 -2.918345270944303e-02 -1.177017859285992e-02 1.74133e-02 6.88257e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.458723748719377e-01 -1.458723743012686e-01 5.70669e-10 1.26212e-08 2 7.524392307491506e-01 7.524392271067779e-01 3.64237e-09 6.17778e-09 3 4.687427549340144e-01 4.687427557980668e-01 8.64052e-10 9.82328e-09 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.454277731408835e+00 1.454277732364663e+00 9.55828e-10 8.91450e-09 2 -1.363053959739178e-02 -1.363053908263478e-02 5.14757e-10 1.90802e-09 3 9.192268595967362e-01 9.192268596939660e-01 9.72298e-11 1.02997e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.710531610023209e-01 3.710531611127271e-01 1.10406e-10 3.37866e-09 2 -3.502983764582847e-01 -3.502983761572152e-01 3.01069e-10 3.97682e-09 3 3.896702879161532e-01 3.896702893893055e-01 1.47315e-09 5.49451e-09 ----------------------------------------------------------------------------------------------------- 28 Zn 1 -2.557968831463157e-01 -2.557968835140907e-01 3.67775e-10 1.78719e-08 2 -5.613134277876303e-01 -5.613134283219074e-01 5.34277e-10 3.20223e-09 3 -5.697363773367375e-01 -5.697363775212266e-01 1.84489e-10 1.23081e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -4.754969917084917e-01 -3.924255832639943e-01 8.30714e-02 7.14169e-09 2 6.875651748656568e-01 5.248076553441025e-01 1.62758e-01 4.11252e-08 3 -1.458344992979629e-02 6.261518136440022e-02 7.71986e-02 1.57151e-08 ----------------------------------------------------------------------------------------------------- 30 Zn 1 7.493697960845305e-01 6.458525914905889e-01 1.03517e-01 4.51654e-08 2 -2.895444483529890e-01 -2.393913317574149e-01 5.01531e-02 4.59071e-09 3 7.885243840189721e-01 1.474664656045232e+00 6.86140e-01 6.37927e-07 * ----------------------------------------------------------------------------------------------------- 31 Zn 1 5.795413877463584e-01 5.829483323353980e-01 3.40694e-03 6.83414e-08 2 -1.705933716751608e-01 -2.084009049163853e-01 3.78075e-02 2.90855e-07 * 3 6.207225877411654e-04 6.155982261686003e-04 5.12436e-06 7.17086e-08 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -5.679150669167171e-01 -5.679150671320276e-01 2.15310e-10 1.01556e-08 2 2.812578598614979e-01 2.812578644137713e-01 4.55227e-09 1.31719e-07 3 -5.609135245423126e-01 -5.609135223404389e-01 2.20187e-09 3.57083e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = Mg Zn | a0 = 4.03003066893 | (Configuration in file "config-MgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 2.741294807431442e-01 1.503347339025556e-01 1.23795e-01 3.37054e-09 2 1.688581329468765e+00 1.174820827449585e-01 1.57110e+00 1.62436e-09 3 1.476777082528788e+00 2.602056574344097e-01 1.21657e+00 3.56716e-09 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.752435393708944e-01 2.530592920232449e-01 6.28303e-01 1.79086e-07 2 -4.527526031445499e-01 -4.481759895321974e-02 4.07935e-01 4.75127e-08 3 4.144750000026504e-01 3.695888868027816e-01 4.48861e-02 2.07797e-07 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -3.034058274633180e-01 -5.389051798287094e-01 2.35499e-01 2.40442e-09 2 6.454331152984506e-01 6.288950044859701e-01 1.65381e-02 5.03884e-08 3 5.571990392612626e-01 6.294745936861610e-01 7.22756e-02 4.64704e-09 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -4.177880649699646e-01 -3.503517423744629e-01 6.74363e-02 9.92351e-07 * 2 -2.765091719444499e-02 5.322610525184247e-02 8.08770e-02 2.73421e-06 * 3 -2.603586751723741e+00 -2.200479950898063e+00 4.03107e-01 5.01140e-09 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -5.431486132789506e-01 -1.152065605465782e+00 6.08917e-01 1.46951e-09 2 -1.089136605324471e-01 -9.647131664416648e-01 8.55800e-01 8.09372e-10 3 -1.048324148592137e-01 -9.333852116319601e-01 8.28553e-01 2.96748e-09 ----------------------------------------------------------------------------------------------------- 6 Mg 1 5.726658184591901e-01 2.312095485773640e+00 1.73943e+00 1.00579e-09 2 -6.556719079905064e+00 2.586912407881450e+00 9.14363e+00 5.04408e-07 3 8.016052011888716e+00 -2.934379117844118e+00 1.09504e+01 2.59570e-07 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.995076080162120e+00 2.019966583370179e+00 2.48905e-02 1.18198e-07 2 6.632234423655729e+00 -3.523367076854819e+00 1.01556e+01 1.11578e-07 3 -9.848606798908710e+00 8.764599525067243e-01 1.07251e+01 1.27719e-07 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -3.598930254279421e+00 -4.140323778631835e+00 5.41394e-01 6.98941e-08 2 3.055572805779085e-03 3.944598935661650e-01 3.91404e-01 5.07407e-07 3 7.452572705533851e-01 1.057518961938390e+00 3.12262e-01 1.60607e-09 ----------------------------------------------------------------------------------------------------- 9 Mg 1 8.633665763278084e-01 -9.323213310406536e-02 9.56599e-01 1.36833e-07 2 -1.241358910111567e+00 -4.003361547065276e-01 8.41023e-01 4.76520e-09 3 2.397916758437238e-01 -7.070520125520526e-01 9.46844e-01 3.93822e-09 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -3.755706194513393e-01 2.235775346900759e-01 5.99148e-01 9.66030e-08 2 -1.214707461657794e+00 -9.578680677381057e-01 2.56839e-01 1.19589e-08 3 8.148385238472823e-01 6.112380396137790e-01 2.03600e-01 7.98920e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 4.457581096966727e-01 9.658727142066853e-01 5.20115e-01 2.61815e-07 2 8.655789190962558e-01 5.060599105513389e-01 3.59519e-01 1.99820e-08 3 -1.219923912457774e+00 -7.819317303604498e-01 4.37992e-01 8.14546e-09 ----------------------------------------------------------------------------------------------------- 12 Mg 1 4.367415160344441e-01 -6.716728910986486e-02 5.03909e-01 5.48183e-08 2 5.009831932023666e-01 9.513397275015654e-01 4.50357e-01 2.09840e-09 3 -3.695235907686956e-01 -2.785913711476403e-02 3.41664e-01 1.06926e-08 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -3.110757022904937e-01 -7.041558466018106e-01 3.93080e-01 1.40636e-07 2 3.505847665752041e-01 8.072870097238202e-01 4.56702e-01 7.41172e-07 3 -1.005821554388793e+00 -9.353884959579809e-01 7.04331e-02 1.20579e-06 * ----------------------------------------------------------------------------------------------------- 14 Zn 1 -1.801514246866346e+00 -1.820359266533134e+00 1.88450e-02 4.49777e-06 * 2 -1.637817295432273e-01 1.162544064185772e-02 1.75407e-01 2.28130e-07 3 2.376142589040785e+00 2.368667361606217e+00 7.47523e-03 1.69100e-08 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.902945285452265e+00 1.883009156550663e+00 1.99361e-02 2.68832e-08 2 7.333589837640542e-01 1.350080883534214e+00 6.16722e-01 5.42188e-09 3 8.167595945689216e-01 1.069637556887736e+00 2.52878e-01 1.11564e-08 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -1.396746846695694e-01 -1.945938252025991e-01 5.49191e-02 1.59380e-08 2 1.080421972256371e+00 1.080724160383017e+00 3.02188e-04 1.02780e-06 * 3 -2.663516355125328e+00 -2.276025365487988e+00 3.87491e-01 1.03571e-08 ----------------------------------------------------------------------------------------------------- 17 Zn 1 4.971322254553175e-02 -2.134339613888646e-01 2.63147e-01 3.06683e-07 2 -9.232561547682857e-01 -1.146105377256901e+00 2.22849e-01 7.01545e-06 * 3 4.395064870459551e-01 5.545975000749870e-01 1.15091e-01 2.14826e-06 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 3.185999260035626e+00 3.390969561260741e+00 2.04970e-01 8.37662e-08 2 -7.543581960847411e-01 -6.902835195761942e-01 6.40747e-02 1.21460e-06 * 3 -4.580099818642984e-01 -8.955317811439512e-01 4.37522e-01 1.32571e-06 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 8.122198428791532e-01 1.201586518684084e-01 6.92061e-01 1.23508e-09 2 -2.788834862742806e-01 -5.854242169191757e-01 3.06541e-01 2.51661e-09 3 -1.692581459496195e-01 1.125251218230616e-01 2.81783e-01 1.82382e-08 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -9.651728240393989e-01 -1.596419478054576e+00 6.31247e-01 1.03686e-09 2 -1.464353159533643e-01 -5.352755791752530e-01 3.88840e-01 3.27850e-09 3 9.354231568809839e-01 1.852461787340020e+00 9.17039e-01 2.89732e-09 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -8.576922616784849e-01 -1.038909427425775e+00 1.81217e-01 9.36206e-08 2 -4.293258398036172e-01 -4.487788767566635e-01 1.94530e-02 1.30774e-07 3 8.133008707885570e-01 1.210101072396680e+00 3.96800e-01 2.30134e-08 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.287438957036846e+00 1.217585107818432e+00 6.98538e-02 3.21498e-08 2 3.752887264105729e-01 7.035177014264519e-01 3.28229e-01 4.57226e-07 3 1.978059865312785e+00 2.332625418129969e+00 3.54566e-01 3.08706e-08 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -1.639535356047515e+00 -2.008669853387058e-01 1.43867e+00 2.76508e-09 2 1.582178933550092e+00 3.434211454094438e-01 1.23876e+00 1.07959e-08 3 -1.231948058714322e-01 -3.474322885681917e-01 2.24237e-01 2.49187e-08 ----------------------------------------------------------------------------------------------------- 24 Zn 1 7.213312944773513e-01 3.091654448883368e-01 4.12166e-01 2.95471e-07 2 -7.481110517446209e-01 3.055393450574327e-01 1.05365e+00 4.55804e-09 3 -6.029187492032844e-01 -5.580999877562625e-01 4.48188e-02 4.75807e-08 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.548819365121095e+00 -1.544196774320298e+00 4.62259e-03 3.72756e-09 2 1.366532324754825e+00 1.444682448184487e+00 7.81501e-02 6.65900e-07 3 -1.527194464532678e-01 7.958388881580983e-02 2.32303e-01 7.32198e-07 ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.051600288013136e+00 7.439088583541612e-01 3.07691e-01 1.88108e-07 2 -6.439539474574349e-01 -6.891799912378561e-01 4.52260e-02 1.28759e-07 3 4.367694171740278e-01 1.581863823027569e-01 2.78583e-01 5.91869e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -2.210360310478925e+00 -2.247664177432496e+00 3.73039e-02 2.32714e-09 2 3.181617798415172e+00 3.192437469623613e+00 1.08197e-02 6.05833e-07 3 -2.948394428533786e-01 -2.836631777023116e-01 1.11763e-02 1.33079e-08 ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.579909328612562e+00 2.637050375547191e+00 5.71410e-02 2.02329e-06 * 2 -3.112543725473615e+00 -2.662201556622116e+00 4.50342e-01 1.64474e-08 3 3.795498141534063e-01 2.886626082811155e-01 9.08872e-02 5.71236e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 1.903082936639051e-01 1.252716128305252e-01 6.50367e-02 2.85381e-09 2 1.052727479015009e+00 4.062620188179579e-01 6.46465e-01 8.20991e-09 3 1.018259452999295e+00 6.526606326381322e-01 3.65599e-01 3.57139e-08 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -1.911069950076399e-01 1.577817416354708e-01 3.48889e-01 4.04748e-09 2 -2.223673910452082e+00 -2.234200766748289e+00 1.05269e-02 4.42145e-07 3 2.983348961582686e-01 -1.197569460522987e-01 4.18092e-01 5.58363e-09 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -1.166846773931289e+00 -7.953573356131761e-01 3.71489e-01 4.98641e-08 2 1.717575046312950e-01 2.977746915782449e-01 1.26017e-01 1.44413e-07 3 -7.868944479495624e-01 -8.592315790452065e-01 7.23371e-02 8.61475e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 7.668208480488936e-02 1.882089417584636e-01 1.11527e-01 3.04442e-08 2 -1.203909052798807e+00 -2.991837727354101e-01 9.04725e-01 3.56305e-09 3 -1.352850349671697e+00 -6.239888744528099e-01 7.28861e-01 8.57099e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.