!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 Supported species : Mo U Xe 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 = Mo | a0 = 4.014007186889652 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.584128436333504e+00 1.584128436762662e+00 4.29158e-10 3.79612e-09 2 2.035736844531129e+00 2.035736844413843e+00 1.17286e-10 4.52107e-09 3 2.374581869890903e+00 2.374581869868098e+00 2.28053e-11 3.39819e-09 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.564414884509568e-01 4.564414884083737e-01 4.25831e-11 1.38445e-09 2 -9.592417347218786e-01 -9.592417344103622e-01 3.11516e-10 1.31619e-09 3 1.447846160189445e+00 1.447846160073901e+00 1.15544e-10 1.50122e-09 ----------------------------------------------------------------------------------------------------- 3 Mo 1 6.856926367915722e-02 6.856926349845298e-02 1.80704e-10 6.30450e-09 2 1.401530033859203e+00 1.401530034911704e+00 1.05250e-09 1.80743e-09 3 1.167019518797199e-01 1.167019521200714e-01 2.40351e-10 7.03106e-09 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.279570129461097e+00 1.279570129681220e+00 2.20123e-10 4.08245e-10 2 -8.306846798877643e-01 -8.306846805378337e-01 6.50069e-10 3.56097e-09 3 -1.075502729169473e+00 -1.075502729237472e+00 6.79992e-11 3.48009e-09 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -8.772770968104971e-01 -8.772770964929582e-01 3.17539e-10 3.78898e-08 * 2 2.031178636464900e+00 2.031178636569624e+00 1.04724e-10 1.26586e-09 3 1.196129464897019e+00 1.196129464920585e+00 2.35660e-11 7.61927e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -2.160535463262081e+00 -2.160535463331114e+00 6.90332e-11 6.23673e-09 2 3.377842404388758e-01 3.377842405285327e-01 8.96569e-11 7.48711e-09 3 1.806379181345929e+00 1.806379181367725e+00 2.17963e-11 6.04256e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -5.169975984601960e-01 -5.169975983523790e-01 1.07817e-10 1.68418e-09 2 3.603711959198782e-01 3.603711958253701e-01 9.45081e-11 1.39540e-09 3 1.360692100494734e-01 1.360692100872269e-01 3.77536e-11 1.72061e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -9.316766123115905e-01 -9.316766137857965e-01 1.47421e-09 1.45129e-09 2 -1.634333172942421e+00 -1.634333172833065e+00 1.09356e-10 2.51368e-09 3 -9.683086427460984e-01 -9.683086430286492e-01 2.82551e-10 7.16758e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 9.660532914583103e-01 9.660532920937321e-01 6.35422e-10 6.91362e-09 2 3.796163013064255e-02 3.796162992620104e-02 2.04442e-10 9.92216e-10 3 1.983907123807281e+00 1.983907123853631e+00 4.63505e-11 2.13710e-09 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.275034420005825e+00 -1.275034420398835e+00 3.93010e-10 5.53816e-09 2 4.643333963733710e-01 4.643333944731277e-01 1.90024e-09 6.09924e-09 3 -8.770234810620167e-01 -8.770234809041845e-01 1.57832e-10 4.78960e-09 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.395111587937693e+00 -2.395111587728362e+00 2.09331e-10 3.62610e-09 2 -1.451642769550311e+00 -1.451642769629161e+00 7.88503e-11 2.59923e-09 3 2.601840861031262e-01 2.601840876248375e-01 1.52171e-09 3.38689e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.593028101356952e+00 1.593028101380114e+00 2.31626e-11 1.55824e-09 2 -2.066586053352519e+00 -2.066586053418088e+00 6.55693e-11 3.48177e-09 3 -3.125593513417968e-02 -3.125593517563980e-02 4.14601e-11 2.90401e-09 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.358115040077307e+00 1.358115035162529e+00 4.91478e-09 6.93663e-09 2 -2.217828250917948e+00 -2.217828257053625e+00 6.13568e-09 3.35165e-08 * 3 -2.726331822808402e+00 -2.726331821641164e+00 1.16724e-09 3.49523e-08 * ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.512593004026187e+00 -1.512593005295855e+00 1.26967e-09 1.02507e-08 2 -1.295062012563339e+00 -1.295062004769996e+00 7.79334e-09 1.60340e-08 3 1.829596535356111e+00 1.829596535655793e+00 2.99682e-10 3.93254e-09 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.271758237482711e+00 1.271758238144124e+00 6.61413e-10 1.28208e-09 2 2.646959080272256e-01 2.646959096074988e-01 1.58027e-09 3.74482e-09 3 -8.937037190091250e-02 -8.937036947662778e-02 2.42428e-09 5.03259e-09 ----------------------------------------------------------------------------------------------------- 16 Mo 1 2.093127209066064e+00 2.093127209375488e+00 3.09425e-10 4.01754e-09 2 3.057660887712994e+00 3.057660886961595e+00 7.51398e-10 1.05258e-08 3 2.266154341417232e+00 2.266154339093660e+00 2.32357e-09 1.05992e-08 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.582182262276951e+00 1.582182262000089e+00 2.76862e-10 8.82847e-10 2 1.771279495880558e+00 1.771279496293398e+00 4.12840e-10 7.39537e-09 3 8.129210001631568e-01 8.129209997460261e-01 4.17131e-10 1.53638e-09 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -4.903716382116792e-01 -4.903716386806503e-01 4.68971e-10 1.41851e-09 2 -4.747067644677385e-01 -4.747067667224968e-01 2.25476e-09 5.30686e-09 3 4.987150579316115e-01 4.987150571810128e-01 7.50599e-10 1.71137e-08 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -1.487888294636868e+00 -1.487888294406118e+00 2.30750e-10 3.58159e-10 2 1.903046716418366e+00 1.903046716467409e+00 4.90428e-11 5.19429e-09 3 -1.515986818059712e+00 -1.515986817715408e+00 3.44305e-10 1.51561e-08 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.645345174315614e+00 2.645345174234775e+00 8.08393e-11 1.30301e-09 2 -9.750505833794593e-01 -9.750505833648646e-01 1.45947e-11 1.00158e-09 3 -2.503756243471402e+00 -2.503756243323716e+00 1.47686e-10 5.73759e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.517325393609576e-01 -1.517325401293995e-01 7.68442e-10 4.49961e-09 2 7.552002401758628e-01 7.552002410306783e-01 8.54815e-10 2.90037e-08 * 3 3.216749052764972e-02 3.216749086118100e-02 3.33531e-10 2.83339e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -8.677270920503287e-01 -8.677270921057734e-01 5.54446e-11 2.70798e-09 2 3.706884317683532e-01 3.706884314797830e-01 2.88570e-10 3.51417e-09 3 8.337285440770978e-01 8.337285444309670e-01 3.53869e-10 3.61117e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.100079444699585e+00 -1.100079444808927e+00 1.09343e-10 5.42564e-10 2 1.618060932444930e+00 1.618060932532853e+00 8.79223e-11 6.21427e-10 3 -1.727160310140799e+00 -1.727160310103010e+00 3.77891e-11 3.02132e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 4.067152924488052e-01 4.067152937827640e-01 1.33396e-09 4.82390e-09 2 4.283144890085961e-01 4.283144889874757e-01 2.11205e-11 2.20174e-09 3 -1.720017631626340e+00 -1.720017631223714e+00 4.02626e-10 5.05268e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 4.181746045410795e-01 4.181746039344016e-01 6.06678e-10 1.06305e-08 2 -4.692227415363779e-02 -4.692227508795872e-02 9.34321e-10 2.17813e-09 3 -1.122431130893124e-01 -1.122431104368669e-01 2.65245e-09 3.47850e-09 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -3.144434080281220e-01 -3.144434073835848e-01 6.44537e-10 8.74238e-09 2 1.006355401832228e-03 1.006355412776531e-03 1.09443e-11 1.42839e-08 3 -3.038380740827790e-02 -3.038380733219126e-02 7.60866e-11 4.21141e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -9.151742499494721e-01 -9.151742503190707e-01 3.69599e-10 3.98165e-09 2 3.271183902694001e-01 3.271183904886803e-01 2.19280e-10 3.79474e-09 3 -1.054273614255115e-01 -1.054273619912969e-01 5.65785e-10 7.44146e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 2.364194748642634e+00 2.364194748548174e+00 9.44591e-11 1.91300e-09 2 -1.806340996097686e+00 -1.806340996173119e+00 7.54332e-11 2.53908e-09 3 -8.356133217729903e-01 -8.356133214695790e-01 3.03411e-10 2.30986e-09 ----------------------------------------------------------------------------------------------------- 29 Mo 1 9.689720041262349e-01 9.689720076313258e-01 3.50509e-09 1.05213e-08 2 -3.745396992052790e-01 -3.745396982944209e-01 9.10858e-10 6.38079e-09 3 1.587873717562758e+00 1.587873714970026e+00 2.59273e-09 8.91487e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -2.274327942569027e+00 -2.274327942554362e+00 1.46647e-11 1.18566e-09 2 -1.543101960055766e+00 -1.543101960307014e+00 2.51248e-10 3.59895e-09 3 -3.489920247481888e-01 -3.489920244539902e-01 2.94199e-10 1.78521e-09 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -1.198877923367650e+00 -1.198877922401461e+00 9.66189e-10 2.57260e-09 2 -2.808855307564466e-01 -2.808855305791063e-01 1.77340e-10 3.27856e-09 3 -1.315901129619527e+00 -1.315901129667346e+00 4.78184e-11 1.12007e-09 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -5.865269680296163e-01 -5.865269681558588e-01 1.26242e-10 7.81493e-09 2 -1.209041342773927e+00 -1.209041342825456e+00 5.15290e-11 1.00468e-08 3 -1.199680991015367e+00 -1.199680990244980e+00 7.70386e-10 5.63304e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 2.71263e-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 = U | a0 = 4.7996772766113285 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 7.023985725403156e-01 7.023985725396965e-01 6.19060e-13 8.06059e-11 2 1.995958982312276e-01 1.995958982402847e-01 9.05714e-12 2.95698e-10 3 6.306340597507372e-01 6.306340596947015e-01 5.60356e-11 4.93227e-11 ----------------------------------------------------------------------------------------------------- 2 U 1 -9.069967451643599e-01 -9.069967451666018e-01 2.24187e-12 5.09643e-10 2 -4.224442362574271e-02 -4.224442342643508e-02 1.99308e-10 2.74581e-09 3 6.318498158451660e-01 6.318498155803972e-01 2.64769e-10 9.01774e-10 ----------------------------------------------------------------------------------------------------- 3 U 1 1.992769502947580e-01 1.992769502258409e-01 6.89171e-11 1.21885e-09 2 1.312426006720723e+00 1.312426007412789e+00 6.92066e-10 7.87886e-10 3 7.656135563169435e-01 7.656135563796801e-01 6.27366e-11 5.77552e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 3.423910394253648e-01 3.423910398529789e-01 4.27614e-10 1.01534e-09 2 -2.389863737963828e-01 -2.389863742240137e-01 4.27631e-10 1.87437e-09 3 -1.196037548983790e+00 -1.196037549021230e+00 3.74401e-11 6.40229e-10 ----------------------------------------------------------------------------------------------------- 5 U 1 1.211456383798946e+00 1.211456383920361e+00 1.21415e-10 1.89450e-09 2 6.269914195926735e-01 6.269914196488758e-01 5.62024e-11 6.38113e-10 3 7.070318022228681e-01 7.070318021936248e-01 2.92433e-11 3.41537e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -1.254257712139093e+00 -1.254257710358491e+00 1.78060e-09 5.33995e-09 * 2 -6.055639077048844e-01 -6.055639091451166e-01 1.44023e-09 1.46211e-09 3 7.393881754707301e-01 7.393881754479905e-01 2.27396e-11 7.43699e-10 ----------------------------------------------------------------------------------------------------- 7 U 1 -1.191020682615892e+00 -1.191020682524399e+00 9.14928e-11 2.67128e-08 * 2 5.336939390440556e-01 5.336939390066125e-01 3.74430e-11 3.26347e-10 3 -5.255175655174782e-01 -5.255175655658637e-01 4.83855e-11 1.21263e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 1.416405048391307e+00 1.416405048322456e+00 6.88511e-11 5.40273e-10 2 6.532284402293981e-01 6.532284401569786e-01 7.24195e-11 3.71289e-09 3 -9.425765340303358e-01 -9.425765340575745e-01 2.72387e-11 3.90160e-10 ----------------------------------------------------------------------------------------------------- 9 U 1 8.095523664840450e-01 8.095523664806461e-01 3.39895e-12 6.06080e-10 2 4.887301831465857e-01 4.887301830413609e-01 1.05225e-10 7.99085e-10 3 5.021711392897003e-01 5.021711389756156e-01 3.14085e-10 4.29449e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 -4.998462953119136e-01 -4.998462957254520e-01 4.13538e-10 1.03646e-09 2 -7.721611803745042e-01 -7.721611804582194e-01 8.37151e-11 3.99712e-10 3 1.099558773237678e+00 1.099558773389970e+00 1.52292e-10 3.02570e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 8.937396785744181e-01 8.937396786698302e-01 9.54121e-11 1.46209e-10 2 9.894989110261837e-01 9.894989109412243e-01 8.49594e-11 7.18660e-10 3 -4.420199821012048e-01 -4.420199820373251e-01 6.38797e-11 3.71838e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 1.161988594116730e+00 1.161988594068920e+00 4.78100e-11 4.08161e-10 2 -1.225833420764090e+00 -1.225833420928484e+00 1.64394e-10 6.52445e-10 3 -2.169252446778502e-02 -2.169252448561997e-02 1.78349e-11 5.65205e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 6.283001723361157e-01 6.283001703378198e-01 1.99830e-09 7.61970e-09 * 2 6.278430166865469e-02 6.278430258854066e-02 9.19886e-10 2.93674e-09 3 1.776345968535155e+00 1.776345968534762e+00 3.93907e-13 7.36156e-10 ----------------------------------------------------------------------------------------------------- 14 U 1 -1.355556360845094e+00 -1.355556360850698e+00 5.60396e-12 8.64373e-11 2 -1.064653182266496e+00 -1.064653182260865e+00 5.63127e-12 2.46450e-10 3 1.818160782022661e+00 1.818160782219993e+00 1.97332e-10 1.50583e-09 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.073569884973965e+00 -1.073569883854266e+00 1.11970e-09 9.66861e-10 2 7.867793038996549e-01 7.867793028614245e-01 1.03823e-09 1.83621e-09 3 -6.346518868511728e-01 -6.346518866284999e-01 2.22673e-10 1.91858e-09 ----------------------------------------------------------------------------------------------------- 16 U 1 1.043967355826378e+00 1.043967355686213e+00 1.40164e-10 2.21243e-09 2 -4.569929818296948e-01 -4.569929818214393e-01 8.25551e-12 6.83187e-10 3 1.941887718350815e-01 1.941887727665435e-01 9.31462e-10 6.58548e-09 * ----------------------------------------------------------------------------------------------------- 17 U 1 1.492615899104103e+00 1.492615899646281e+00 5.42179e-10 1.76075e-09 2 6.447834776323175e-01 6.447834776731323e-01 4.08148e-11 2.02827e-10 3 4.733853034037345e-01 4.733853041754291e-01 7.71695e-10 2.03610e-08 * ----------------------------------------------------------------------------------------------------- 18 U 1 -9.445411451145449e-01 -9.445411452927645e-01 1.78220e-10 8.51618e-10 2 5.087375725482426e-02 5.087375719682388e-02 5.80004e-11 5.77778e-10 3 7.482103877733084e-01 7.482103878650902e-01 9.17818e-11 5.65536e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.087555044338049e+00 -1.087555044067863e+00 2.70186e-10 5.99183e-09 * 2 4.970142293352031e-01 4.970142294801212e-01 1.44918e-10 3.38024e-10 3 -3.853265071824927e-01 -3.853265068601441e-01 3.22349e-10 2.84156e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 9.720754236126570e-01 9.720754236271371e-01 1.44801e-11 6.73251e-10 2 9.473251991947487e-01 9.473251990026460e-01 1.92103e-10 7.97529e-10 3 -2.628428087218547e-01 -2.628428089432053e-01 2.21351e-10 7.73081e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 1.160213639001023e+00 1.160213639059338e+00 5.83147e-11 9.05409e-10 2 6.549422610152081e-01 6.549422609600896e-01 5.51186e-11 7.28187e-10 3 3.917213093491313e-01 3.917213096049293e-01 2.55798e-10 1.96692e-09 ----------------------------------------------------------------------------------------------------- 22 U 1 -1.869150955126905e+00 -1.869150955116705e+00 1.01992e-11 6.89463e-10 2 -2.842120964896659e-01 -2.842120965490720e-01 5.94061e-11 5.71869e-10 3 5.114973420071749e-01 5.114973419976648e-01 9.51006e-12 9.98396e-10 ----------------------------------------------------------------------------------------------------- 23 U 1 -9.621185704947828e-01 -9.621185704767092e-01 1.80735e-11 3.88826e-10 2 6.334557816947284e-01 6.334557816514307e-01 4.32977e-11 2.01966e-10 3 -1.099807172859697e+00 -1.099807172847945e+00 1.17517e-11 2.30461e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 3.621641262322444e-01 3.621641262169600e-01 1.52844e-11 7.26696e-10 2 -8.594253384425540e-02 -8.594253387873367e-02 3.44783e-11 7.47019e-10 3 -2.112145103980852e+00 -2.112145103978498e+00 2.35456e-12 2.71497e-10 ----------------------------------------------------------------------------------------------------- 25 U 1 9.370819888889666e-02 9.370819882657686e-02 6.23198e-11 4.93768e-10 2 4.654033504063431e-01 4.654033503271190e-01 7.92241e-11 1.80614e-09 3 1.127708972001275e+00 1.127708971915524e+00 8.57512e-11 1.18373e-09 ----------------------------------------------------------------------------------------------------- 26 U 1 -5.824940626953266e-01 -5.824940625691303e-01 1.26196e-10 1.12493e-09 2 -2.252690615885819e+00 -2.252690616005502e+00 1.19683e-10 1.15505e-09 3 1.292307537555494e-01 1.292307540550312e-01 2.99482e-10 1.17228e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 -2.886892006270281e-01 -2.886892006711035e-01 4.40754e-11 9.03776e-11 2 1.621899039039800e-01 1.621899036369638e-01 2.67016e-10 4.73740e-10 3 -8.228398673393875e-01 -8.228398671644400e-01 1.74948e-10 8.96334e-10 ----------------------------------------------------------------------------------------------------- 28 U 1 9.273215846261875e-01 9.273215845286226e-01 9.75650e-11 3.20227e-10 2 -1.243312284751288e+00 -1.243312284571128e+00 1.80160e-10 5.44119e-10 3 -1.182237900184550e+00 -1.182237900206886e+00 2.23364e-11 9.05890e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 1.031193462323901e+00 1.031193463095334e+00 7.71432e-10 1.41071e-09 2 1.017077541136083e+00 1.017077541756394e+00 6.20311e-10 1.55703e-09 3 1.498841684697628e-01 1.498841684094264e-01 6.03365e-11 1.99420e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 -1.636450585666526e+00 -1.636450585848050e+00 1.81525e-10 1.70766e-09 2 -1.896399832428663e+00 -1.896399832811394e+00 3.82731e-10 2.73637e-09 3 -1.458977851082033e-01 -1.458977855453616e-01 4.37158e-10 1.10263e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 -1.457806825379070e+00 -1.457806825318631e+00 6.04390e-11 6.33923e-10 2 4.947695424261089e-01 4.947695425132470e-01 8.71381e-11 6.24593e-10 3 -1.303721440267862e+00 -1.303721440242634e+00 2.52280e-11 1.31596e-09 ----------------------------------------------------------------------------------------------------- 32 U 1 6.612855749151615e-01 6.612855749076531e-01 7.50844e-12 5.78789e-10 2 -1.052570613797215e+00 -1.052570613895765e+00 9.85498e-11 7.99711e-10 3 -1.319266453689993e+00 -1.319266453701722e+00 1.17297e-11 9.73574e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 1.46515e-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 = Xe | a0 = 6.646233558654785 | (Configuration in file "config-Xe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Xe 1 -5.802305731965989e-02 -2.530344211022706e-02 3.27196e-02 4.46676e-10 2 -6.912810569043601e-02 -1.367862859779963e-02 5.54495e-02 7.54932e-12 3 -6.743545344003610e-02 -1.473487456894785e-02 5.27006e-02 3.22029e-13 ----------------------------------------------------------------------------------------------------- 2 Xe 1 4.419399275397238e-02 1.079912369447340e-01 6.37972e-02 1.63123e-11 2 -8.498406885703919e-02 -6.592694182939027e-02 1.90571e-02 1.48437e-10 3 -1.170864100260468e-01 -2.006789157329629e-02 9.70185e-02 2.53837e-10 ----------------------------------------------------------------------------------------------------- 3 Xe 1 -7.239380147388542e-03 -4.526898958417615e-03 2.71248e-03 3.01160e-09 2 -2.994140479577360e-02 7.095245544403166e-02 1.00894e-01 3.32809e-09 3 4.252367350969674e-02 4.711241270563057e-02 4.58874e-03 1.26462e-11 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -1.297182406002823e-01 -7.594272817719894e-02 5.37755e-02 2.12792e-11 2 2.810271502938276e-02 6.628240810485174e-02 3.81797e-02 2.28826e-08 3 8.953917710029502e-02 6.207769135644982e-02 2.74615e-02 3.41082e-08 ----------------------------------------------------------------------------------------------------- 5 Xe 1 -4.241485035010385e-02 -3.613841062614653e-02 6.27644e-03 6.96022e-12 2 -3.135519421162249e-02 2.804887096224052e-02 5.94041e-02 4.92839e-12 3 -8.391125424544721e-02 -1.741081788441022e-02 6.65004e-02 4.08160e-12 ----------------------------------------------------------------------------------------------------- 6 Xe 1 5.706802787556282e-02 -1.072973285064716e-02 6.77978e-02 1.02100e-08 2 2.950867226103156e-02 5.728866185724601e-02 2.77800e-02 4.61588e-12 3 -9.763369271973202e-02 -2.199143153003753e-02 7.56423e-02 1.71313e-08 ----------------------------------------------------------------------------------------------------- 7 Xe 1 8.129651732972687e-02 -2.670265951572547e-03 8.39668e-02 5.47757e-08 2 -4.868556577013308e-02 4.547543261624173e-02 9.41610e-02 1.08193e-08 3 4.098233107615071e-02 5.917503285907540e-02 1.81927e-02 2.83761e-08 ----------------------------------------------------------------------------------------------------- 8 Xe 1 1.521160298859415e-02 5.132838597673482e-02 3.61168e-02 1.63946e-12 2 -1.564496673835361e-01 -1.651874605798283e-01 8.73779e-03 2.98570e-08 3 2.398544775717298e-04 1.567898522438588e-02 1.54391e-02 7.99850e-09 ----------------------------------------------------------------------------------------------------- 9 Xe 1 -7.118619753769670e-02 -2.919260098943277e-02 4.19936e-02 1.78180e-08 2 -4.419491483366508e-02 -3.471272229924863e-02 9.48219e-03 3.01948e-12 3 -4.753202709665336e-02 3.623926995342040e-02 8.37713e-02 7.65348e-09 ----------------------------------------------------------------------------------------------------- 10 Xe 1 8.127249305226583e-03 3.192492734938731e-02 2.37977e-02 1.17780e-11 2 6.245625140486459e-02 1.115674718941409e-02 5.12995e-02 3.00985e-12 3 -7.203128084361562e-02 5.229384737215402e-03 7.72607e-02 7.95030e-12 ----------------------------------------------------------------------------------------------------- 11 Xe 1 -1.158272376998325e-01 -1.285826716793124e-01 1.27554e-02 3.10923e-09 2 1.466274009519853e-01 1.545472004397843e-01 7.91980e-03 4.81373e-08 3 5.340733048077251e-03 4.018795021292843e-02 3.48472e-02 3.93477e-09 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -3.558890355743125e-02 2.978890065692642e-02 6.53778e-02 2.62320e-12 2 3.706773291073335e-02 -5.301817717838444e-02 9.00859e-02 1.00160e-11 3 6.594234936155412e-02 6.593920428144472e-02 3.14508e-06 5.26043e-12 ----------------------------------------------------------------------------------------------------- 13 Xe 1 6.732610202187779e-02 8.699688862280297e-02 1.96708e-02 1.98338e-11 2 4.764882747610676e-02 3.268198769861098e-02 1.49668e-02 1.92782e-11 3 -1.447142695122799e-01 -4.375809716345020e-02 1.00956e-01 1.53090e-09 ----------------------------------------------------------------------------------------------------- 14 Xe 1 1.872035820604042e-02 -3.045477290821160e-02 4.91751e-02 2.54097e-09 2 3.387357441839080e-02 -9.869441819934986e-03 4.37430e-02 7.09412e-11 3 -5.018951666071118e-02 -1.995638623927887e-02 3.02331e-02 7.15232e-10 ----------------------------------------------------------------------------------------------------- 15 Xe 1 1.230548132928333e-01 1.019874285878123e-02 1.12856e-01 3.64688e-09 2 5.074365083034799e-02 -5.917979919006163e-03 5.66616e-02 1.95539e-08 3 7.242464894292595e-02 4.786534692288838e-02 2.45593e-02 1.71588e-09 ----------------------------------------------------------------------------------------------------- 16 Xe 1 8.217826358242637e-02 7.301385031238572e-02 9.16441e-03 3.37382e-07 * 2 5.088826773285757e-02 -4.505632768642892e-02 9.59446e-02 1.21862e-11 3 2.306698268044463e-02 -1.748361265456836e-03 2.48153e-02 8.51418e-10 ----------------------------------------------------------------------------------------------------- 17 Xe 1 -4.090549871865373e-02 4.849902855766614e-02 8.94045e-02 1.76940e-11 2 -1.625501901157844e-03 4.317460460517214e-02 4.48001e-02 5.77291e-12 3 -4.762091786567816e-02 9.512617701736182e-03 5.71335e-02 2.16230e-08 ----------------------------------------------------------------------------------------------------- 18 Xe 1 3.585638916979745e-02 3.631926950746339e-02 4.62880e-04 2.61499e-08 2 -1.224773258687143e-01 -1.105196729153423e-01 1.19577e-02 2.05488e-11 3 -4.100999581526379e-02 -8.118813974967279e-02 4.01781e-02 4.10231e-11 ----------------------------------------------------------------------------------------------------- 19 Xe 1 7.912680827531990e-02 3.736785112377377e-02 4.17590e-02 1.39863e-11 2 -7.281582040584667e-02 5.403867480504668e-03 7.82197e-02 2.22281e-08 3 6.827529615617037e-02 1.101275370430507e-02 5.72625e-02 5.09218e-08 ----------------------------------------------------------------------------------------------------- 20 Xe 1 -1.173923311381273e-01 -4.934480203914570e-02 6.80475e-02 3.38696e-12 2 -3.052075314313667e-02 -6.758283450103915e-02 3.70621e-02 4.15210e-12 3 8.660573952975026e-02 1.052849882725885e-02 7.60772e-02 5.02965e-09 ----------------------------------------------------------------------------------------------------- 21 Xe 1 -6.316230171089145e-02 -1.476139678920463e-02 4.84009e-02 1.18543e-11 2 -6.292867887924995e-02 4.433658639454282e-02 1.07265e-01 1.65907e-10 3 9.074748279192725e-02 1.034534206942324e-01 1.27059e-02 2.09454e-08 ----------------------------------------------------------------------------------------------------- 22 Xe 1 1.056871859939165e-01 1.368691311434489e-02 9.20003e-02 2.25005e-08 2 3.619607348100809e-02 2.424472301234551e-02 1.19514e-02 1.93043e-07 * 3 -4.396759222547487e-02 -7.907074807132045e-02 3.51032e-02 1.65255e-09 ----------------------------------------------------------------------------------------------------- 23 Xe 1 -9.034091312681131e-04 -6.158192657697807e-02 6.06785e-02 2.43814e-10 2 -1.695164016577484e-02 3.711925454715910e-02 5.40709e-02 1.64897e-07 * 3 1.799197734464085e-02 -3.289939242545076e-02 5.08914e-02 1.96459e-07 * ----------------------------------------------------------------------------------------------------- 24 Xe 1 2.099593133832958e-02 1.308303821795685e-02 7.91289e-03 2.28379e-10 2 -3.676402753100243e-02 -4.124387871899366e-02 4.47985e-03 7.24996e-12 3 3.851484763516249e-02 -7.053307573158002e-02 1.09048e-01 2.39936e-10 ----------------------------------------------------------------------------------------------------- 25 Xe 1 -8.164578252613651e-02 2.392991469918922e-02 1.05576e-01 5.19159e-12 2 3.827077349926594e-02 -2.487877634641921e-04 3.85196e-02 1.24405e-08 3 -6.504479096087684e-02 -8.196408286536425e-02 1.69193e-02 4.01608e-08 ----------------------------------------------------------------------------------------------------- 26 Xe 1 -2.589084836000154e-02 -2.777844661427742e-02 1.88760e-03 3.49948e-08 2 3.211530014040893e-02 -7.333914808828658e-02 1.05454e-01 3.27699e-09 3 3.326813460773313e-02 3.895403545292844e-02 5.68590e-03 3.35313e-12 ----------------------------------------------------------------------------------------------------- 27 Xe 1 -3.662255957415188e-02 -3.326214871568095e-02 3.36041e-03 2.75549e-07 * 2 6.413086954194722e-02 1.092392454269089e-01 4.51084e-02 3.65916e-07 * 3 4.275954697420915e-02 -6.311068856893612e-02 1.05870e-01 1.84243e-09 ----------------------------------------------------------------------------------------------------- 28 Xe 1 1.625857268220650e-03 6.650262612756239e-02 6.48768e-02 2.90085e-08 2 1.655878026861406e-02 -3.166525123533317e-02 4.82240e-02 9.87047e-12 3 1.635238966553162e-02 -3.374554134637505e-02 5.00979e-02 7.07802e-13 ----------------------------------------------------------------------------------------------------- 29 Xe 1 1.033863739117168e-02 -3.475088733980716e-02 4.50895e-02 3.34605e-08 2 7.175486469127519e-02 6.607597186664881e-02 5.67889e-03 2.75323e-11 3 1.287775593302994e-01 1.336111198513293e-01 4.83356e-03 1.61998e-09 ----------------------------------------------------------------------------------------------------- 30 Xe 1 2.256219861086107e-02 -3.776141856677336e-02 6.03236e-02 9.19027e-12 2 6.371833372668492e-02 2.811539088040048e-03 6.09068e-02 6.11444e-12 3 -4.823881111257832e-02 -1.532274609308094e-03 4.67065e-02 8.47967e-08 * ----------------------------------------------------------------------------------------------------- 31 Xe 1 3.516759020815234e-03 -9.351963233472262e-02 9.70364e-02 3.60001e-08 2 -5.014551294244177e-02 -4.967352054764673e-02 4.71992e-04 7.34567e-09 3 4.118630618359129e-02 -5.636407410962985e-02 9.75504e-02 5.69478e-12 ----------------------------------------------------------------------------------------------------- 32 Xe 1 4.963390394693284e-02 6.567064351692306e-02 1.60367e-02 3.38522e-11 2 4.930609401462505e-02 -3.119878245961609e-02 8.05049e-02 3.85628e-07 * 3 2.187698210866220e-02 -4.650184765499316e-02 6.83788e-02 7.15670e-12 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.54829e+02 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 = Mo U Xe | a0 = 4.37196515693613 | (Configuration in file "config-MoUXe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.793990545254734e+00 1.793990545256538e+00 1.80411e-12 1.72431e-10 2 6.634792881808637e-01 6.634792881949785e-01 1.41148e-11 1.78721e-10 3 1.008697636577749e+00 1.008697636606785e+00 2.90363e-11 2.09509e-10 ----------------------------------------------------------------------------------------------------- 2 Xe 1 2.310986114512223e+00 2.310986114704466e+00 1.92243e-10 5.28978e-10 2 6.180960773200824e-01 6.180960774262340e-01 1.06152e-10 2.18671e-09 3 -5.051826890632717e+00 -5.051826890272367e+00 3.60350e-10 9.65373e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 1.481860890716972e+00 1.481860890672809e+00 4.41636e-11 2.72316e-10 2 3.727822874617909e-01 3.727822874650349e-01 3.24402e-12 1.12111e-09 3 4.062371643120751e-01 4.062371643191298e-01 7.05469e-12 8.25295e-10 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -5.245867111268490e+00 -5.245867115031818e+00 3.76333e-09 3.99779e-09 * 2 -7.262189513279893e-01 -7.262189522781390e-01 9.50150e-10 5.89409e-09 * 3 3.241199295109522e+00 3.241199295376477e+00 2.66955e-10 3.02051e-09 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.255277467438817e+00 -1.255277467419531e+00 1.92864e-11 8.21652e-10 2 -6.425444145994436e-01 -6.425444146079782e-01 8.53462e-12 7.57023e-11 3 1.369810980374427e+00 1.369810980330883e+00 4.35436e-11 1.85314e-09 ----------------------------------------------------------------------------------------------------- 6 Xe 1 1.375654133250248e+00 1.375654133329720e+00 7.94724e-11 6.54081e-10 2 2.716502831821061e+00 2.716502831764575e+00 5.64859e-11 2.96850e-10 3 -3.806588910315653e+00 -3.806588910387669e+00 7.20162e-11 2.25115e-10 ----------------------------------------------------------------------------------------------------- 7 U 1 -8.419577297945954e-01 -8.419577296448936e-01 1.49702e-10 3.58039e-10 2 -1.618261488626672e+00 -1.618261488622251e+00 4.42113e-12 1.65764e-09 3 3.374384657967326e+00 3.374384658567964e+00 6.00637e-10 2.62783e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -4.689026645030691e-01 -4.689026643345414e-01 1.68528e-10 1.77688e-09 2 1.266757137739955e+00 1.266757137719784e+00 2.01714e-11 8.79761e-09 * 3 6.175715493147803e-01 6.175715493811720e-01 6.63917e-11 1.16827e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 1.126366488191521e+00 1.126366487986725e+00 2.04796e-10 1.97249e-09 2 -2.366305537822228e+00 -2.366305538026066e+00 2.03839e-10 3.06212e-08 * 3 -2.360502613847269e+00 -2.360502613921485e+00 7.42157e-11 4.93576e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 9.292804417116154e-01 9.292804415399295e-01 1.71686e-10 1.15481e-09 2 -2.148591347573205e+00 -2.148591347728439e+00 1.55234e-10 3.58318e-10 3 1.282596548590497e+00 1.282596548564461e+00 2.60361e-11 1.12664e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 1.027574870373577e+00 1.027574870417065e+00 4.34885e-11 4.67852e-10 2 7.397831626302684e-01 7.397831625149662e-01 1.15302e-10 2.21013e-10 3 -4.272586832049635e-01 -4.272586819359409e-01 1.26902e-09 1.24269e-09 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -7.604442927701385e-01 -7.604442927873737e-01 1.72352e-11 7.38545e-10 2 3.228807646010593e+00 3.228807645945821e+00 6.47717e-11 3.34292e-08 * 3 1.433981576764486e+00 1.433981576905191e+00 1.40705e-10 3.40926e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 -1.429764334644032e+00 -1.429764334591500e+00 5.25322e-11 5.42715e-11 2 5.391717405829173e-01 5.391717406425438e-01 5.96265e-11 3.17477e-10 3 2.330733505992094e+00 2.330733506045676e+00 5.35816e-11 1.13084e-09 ----------------------------------------------------------------------------------------------------- 14 Xe 1 8.061414086909859e-01 8.061414086405371e-01 5.04489e-11 4.51494e-10 2 8.744180108266610e-01 8.744180109105076e-01 8.38466e-11 5.84294e-10 3 -6.527033123103009e-01 -6.527033122716589e-01 3.86420e-11 4.33928e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.750384162835626e+00 -1.750384162887265e+00 5.16385e-11 3.13981e-10 2 -2.410405136754384e-01 -2.410405136779835e-01 2.54508e-12 4.04342e-10 3 1.789655142059766e+00 1.789655141776437e+00 2.83329e-10 1.12634e-08 * ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.499829182085177e-02 1.499829062557273e-02 1.19528e-09 5.64767e-09 * 2 -2.192773854852442e+00 -2.192773856700366e+00 1.84792e-09 5.01179e-09 * 3 -8.549897750094692e-01 -8.549897750345119e-01 2.50427e-11 9.95830e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 4.100329060221675e+00 4.100329060263661e+00 4.19860e-11 5.25570e-10 2 1.522436948079633e-01 1.522436947762658e-01 3.16975e-11 6.29137e-10 3 6.314992128155775e-01 6.314992129212217e-01 1.05644e-10 1.43380e-10 ----------------------------------------------------------------------------------------------------- 18 U 1 1.871342423331658e-01 1.871342426906189e-01 3.57453e-10 2.07651e-10 2 -3.992362204791077e-01 -3.992362204326407e-01 4.64669e-11 1.89105e-10 3 1.065910609955252e+00 1.065910610007058e+00 5.18063e-11 7.35737e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -1.233855161246111e+00 -1.233855161233931e+00 1.21805e-11 3.52716e-11 2 6.297710792544536e-01 6.297710791855010e-01 6.89526e-11 1.79912e-09 3 -3.194003167159687e+00 -3.194003167165905e+00 6.21814e-12 3.33373e-10 ----------------------------------------------------------------------------------------------------- 20 Xe 1 -9.504044854577711e-01 -9.504044855041188e-01 4.63477e-11 2.61426e-10 2 -1.669139444947632e-01 -1.669139444947842e-01 2.10387e-14 1.06142e-09 3 8.047257593300947e-01 8.047257592804189e-01 4.96758e-11 4.79441e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 -1.073640081258851e+00 -1.073640081265752e+00 6.90115e-12 2.89958e-10 2 2.107867264554215e-01 2.107867264367125e-01 1.87090e-11 4.58238e-10 3 6.237323900092890e-01 6.237323899987313e-01 1.05578e-11 2.49415e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 -1.190104135487531e+00 -1.190104135534499e+00 4.69678e-11 8.19968e-10 2 -1.244088737835413e+00 -1.244088737865565e+00 3.01514e-11 8.59971e-10 3 1.975759582089852e+00 1.975759582396951e+00 3.07099e-10 1.37125e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -8.349409204241961e-01 -8.349409204372695e-01 1.30734e-11 2.36971e-10 2 1.782935773964495e+00 1.782935773978734e+00 1.42388e-11 3.83554e-10 3 -2.778592036931800e+00 -2.778592036956619e+00 2.48188e-11 9.55716e-11 ----------------------------------------------------------------------------------------------------- 24 Xe 1 1.367279458719697e+00 1.367279458764431e+00 4.47338e-11 2.89113e-10 2 -1.315423567470019e+00 -1.315423567459064e+00 1.09546e-11 1.11686e-09 3 1.035944804017871e+00 1.035944804003668e+00 1.42029e-11 2.91763e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 1.561132788581773e+00 1.561132788630214e+00 4.84413e-11 4.36597e-10 2 -1.125817656591977e+00 -1.125817656799379e+00 2.07402e-10 3.95472e-10 3 3.899527871820688e-02 3.899527875719796e-02 3.89911e-11 9.11505e-10 ----------------------------------------------------------------------------------------------------- 26 Xe 1 -1.186728360760278e+00 -1.186728360730553e+00 2.97247e-11 1.51933e-10 2 1.290199467541187e+00 1.290199467603096e+00 6.19085e-11 9.49995e-10 3 -2.952692535191098e+00 -2.952692535233165e+00 4.20664e-11 4.18404e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 -1.448601058554894e+00 -1.448601058791994e+00 2.37100e-10 3.78140e-10 2 -1.290209561912452e-01 -1.290209560328236e-01 1.58422e-10 3.21589e-10 3 -1.967731178454417e+00 -1.967731178464706e+00 1.02895e-11 8.15640e-10 ----------------------------------------------------------------------------------------------------- 28 Xe 1 -1.356120427103721e+00 -1.356120427128112e+00 2.43903e-11 7.52516e-10 2 3.566518886433758e-01 3.566518885689453e-01 7.44306e-11 2.62731e-09 3 1.574200702456771e+00 1.574200702467432e+00 1.06617e-11 1.57153e-09 ----------------------------------------------------------------------------------------------------- 29 Mo 1 9.184923176222874e-01 9.184923179872502e-01 3.64963e-10 1.22751e-09 2 -1.093308115210193e+00 -1.093308115012828e+00 1.97365e-10 6.71571e-10 3 -1.515568912545012e+00 -1.515568912088818e+00 4.56194e-10 4.54999e-09 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.338955392807714e+00 -1.338955392895047e+00 8.73330e-11 9.76013e-10 2 -2.404017708877313e+00 -2.404017708878206e+00 8.93507e-13 1.04181e-09 3 -6.846427226954448e-01 -6.846427227328094e-01 3.73646e-11 4.48302e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.327239430033542e-01 -2.327239428951786e-01 1.08176e-10 3.69139e-09 2 4.103686073694395e-01 4.103686071538917e-01 2.15548e-10 3.13556e-09 3 -2.320844758450457e+00 -2.320844758214248e+00 2.36209e-10 3.69634e-09 ----------------------------------------------------------------------------------------------------- 32 Xe 1 3.597450677357862e+00 3.597450677388736e+00 3.08740e-11 9.86784e-10 2 1.960807595016919e+00 1.960807595032819e+00 1.59004e-11 6.84198e-10 3 3.962309100292654e+00 3.962309100338466e+00 4.58122e-11 9.91353e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 2.97015e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.54829e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 1.54829e+02 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.