!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 Supported species : Al Li random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.050000190734863 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.049480019630148e-01 -6.049480019662273e-01 3.21254e-12 1.52014e-09 * 2 -5.776972672924588e-01 -5.776972672889515e-01 3.50731e-12 6.14347e-10 3 -6.264667854035727e-01 -6.264667854004207e-01 3.15203e-12 2.73578e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.795153876466225e-01 -2.795153876568299e-01 1.02074e-11 1.11516e-09 * 2 1.337361148169234e+00 1.337361148164967e+00 4.26637e-12 5.27094e-11 3 -6.427072426599360e-01 -6.427072426544943e-01 5.44165e-12 1.63325e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.788548383934849e-01 7.788548383965164e-01 3.03146e-12 4.30053e-11 2 -1.244010391403511e+00 -1.244010391383218e+00 2.02933e-11 1.93729e-10 3 -8.044752134218856e-02 -8.044752132986004e-02 1.23285e-11 4.68896e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -9.451854723998128e-01 -9.451854723878935e-01 1.19192e-11 9.37842e-11 2 1.074056835089882e+00 1.074056835085329e+00 4.55302e-12 2.75742e-11 3 3.998673829053652e-01 3.998673829008380e-01 4.52716e-12 1.84196e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.662373688367264e-01 5.662373688485781e-01 1.18517e-11 7.88155e-11 2 -1.018903000745056e+00 -1.018903000743238e+00 1.81810e-12 6.55382e-11 3 -2.795708015626562e-01 -2.795708015516775e-01 1.09788e-11 1.18637e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.889673563710353e-01 5.889673563722309e-01 1.19560e-12 2.38603e-10 2 3.303020014109651e-01 3.303020014087443e-01 2.22078e-12 1.90857e-09 * 3 -7.410613967327642e-01 -7.410613966916840e-01 4.10801e-11 8.78706e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.070608374750821e+00 1.070608374746545e+00 4.27614e-12 1.52624e-10 2 -2.215517310170616e+00 -2.215517310175128e+00 4.51283e-12 1.61148e-09 * 3 -1.607502397597770e+00 -1.607502397594499e+00 3.27161e-12 1.57796e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.022222804000094e+00 -2.022222804078043e+00 7.79492e-11 1.70612e-10 2 6.279192275020471e-01 6.279192274904121e-01 1.16350e-11 4.71622e-11 3 -5.291361659062928e-01 -5.291361658483537e-01 5.79391e-11 1.33556e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.187402492397414e+00 -1.187402492393065e+00 4.34941e-12 1.45278e-10 2 -1.617277718226198e+00 -1.617277718249851e+00 2.36535e-11 1.44103e-10 3 -1.411214018560467e+00 -1.411214018577948e+00 1.74807e-11 8.31875e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.067208701421663e+00 1.067208701423103e+00 1.44018e-12 4.43321e-11 2 1.763076735712408e+00 1.763076735710617e+00 1.79079e-12 7.80569e-11 3 -1.513582497518923e+00 -1.513582497525250e+00 6.32716e-12 5.52436e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 6.389146695725402e-02 6.389146692561690e-02 3.16371e-11 1.29392e-10 2 -2.022642149828518e+00 -2.022642149876818e+00 4.82996e-11 3.69672e-10 3 6.311087680389601e-01 6.311087680405630e-01 1.60294e-12 3.56267e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.499463144943590e+00 -1.499463144943253e+00 3.37952e-13 5.94167e-11 2 1.390969037089635e+00 1.390969037091609e+00 1.97375e-12 7.72134e-10 3 9.989948372523568e-01 9.989948372545778e-01 2.22100e-12 3.68983e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -8.624138360927993e-01 -8.624138360867428e-01 6.05649e-12 1.62733e-10 2 -1.720832766511810e+00 -1.720832766502018e+00 9.79195e-12 6.06790e-11 3 -3.470162938841169e+00 -3.470162938836775e+00 4.39471e-12 2.03844e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.776857255037058e-01 6.776857255074039e-01 3.69815e-12 5.21028e-11 2 7.288808705066505e-01 7.288808705311774e-01 2.45269e-11 7.55029e-12 3 -5.400515668439082e-01 -5.400515668846602e-01 4.07520e-11 2.25061e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.233233478778290e+00 3.233233478761632e+00 1.66573e-11 2.43384e-10 2 -1.172837684456897e+00 -1.172837684413951e+00 4.29463e-11 1.46961e-10 3 4.840693379639132e-01 4.840693380022801e-01 3.83669e-11 2.19939e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -6.053100244616429e-01 -6.053100244688400e-01 7.19702e-12 1.62395e-11 2 3.389709653088326e+00 3.389709653125068e+00 3.67417e-11 5.59637e-10 3 9.448683167573196e-01 9.448683167487808e-01 8.53884e-12 2.26389e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.197824785652975e+00 -1.197824785648124e+00 4.85101e-12 1.55581e-09 * 2 -9.365411572368939e-01 -9.365411572398595e-01 2.96563e-12 6.61513e-11 3 -6.825248725968341e-01 -6.825248726031946e-01 6.36047e-12 1.13461e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 8.731409141097848e-01 8.731409140701467e-01 3.96381e-11 2.65454e-10 2 1.645281834726701e+00 1.645281834723519e+00 3.18234e-12 2.96125e-09 * 3 7.430619669951974e-02 7.430619667770136e-02 2.18184e-11 2.90516e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.301978823502511e+00 1.301978823503667e+00 1.15596e-12 1.44240e-10 2 -9.310344294743945e-01 -9.310344294721244e-01 2.27007e-12 1.20247e-10 3 9.974851315628859e-01 9.974851315562291e-01 6.65679e-12 1.23598e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 -6.389721713986003e-01 -6.389721713434898e-01 5.51105e-11 1.20440e-10 2 1.209679420367938e+00 1.209679420361086e+00 6.85252e-12 4.84882e-10 3 6.977517759381610e-01 6.977517759614815e-01 2.33206e-11 2.45998e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.759556507622604e+00 -1.759556507635660e+00 1.30556e-11 5.10537e-10 2 -1.358318253515558e+00 -1.358318253508463e+00 7.09499e-12 9.94775e-11 3 5.941970707062271e-01 5.941970707295846e-01 2.33575e-11 2.24903e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 1.785478065975232e+00 1.785478065977323e+00 2.09099e-12 1.67512e-10 2 1.988889524745898e+00 1.988889524765312e+00 1.94140e-11 1.33662e-10 3 1.554619620162911e+00 1.554619620135018e+00 2.78924e-11 6.63061e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.439971858803258e-01 5.439971858566678e-01 2.36580e-11 4.00213e-09 * 2 -3.360524188204663e-01 -3.360524188060556e-01 1.44107e-11 7.56023e-10 3 5.474552370616638e-01 5.474552370530288e-01 8.63498e-12 6.72040e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -6.515684468675270e-01 -6.515684468725569e-01 5.02987e-12 1.71007e-10 2 5.763181891145239e-01 5.763181891205905e-01 6.06659e-12 1.36004e-10 3 5.459204508433927e-01 5.459204508614666e-01 1.80739e-11 8.32631e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.101390555762665e+00 -2.101390555760608e+00 2.05702e-12 1.14599e-10 2 -2.032934656982289e+00 -2.032934656956121e+00 2.61688e-11 5.15592e-11 3 -5.807393046397160e-01 -5.807393046429523e-01 3.23630e-12 9.06256e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.171671573024111e+00 1.171671573007946e+00 1.61651e-11 1.44450e-10 2 2.448662314238984e+00 2.448662314265843e+00 2.68590e-11 4.81695e-11 3 -1.363104829999623e+00 -1.363104830015818e+00 1.61946e-11 5.12315e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.266923239164615e-01 9.266923239076521e-01 8.80940e-12 1.42812e-10 2 -3.083803098160224e+00 -3.083803098166054e+00 5.82956e-12 7.58065e-11 3 1.707458129620308e+00 1.707458129633220e+00 1.29117e-11 1.55443e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.871309729592622e+00 -1.871309729592144e+00 4.77840e-13 4.61733e-11 2 1.502707892494513e+00 1.502707892494706e+00 1.92291e-13 1.31302e-10 3 1.010260843204225e+00 1.010260843195399e+00 8.82583e-12 3.72724e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.068864384515318e+00 -1.068864384494915e+00 2.04030e-11 8.67815e-11 2 -1.437768903255299e+00 -1.437768903236184e+00 1.91156e-11 4.56176e-09 * 3 8.307177429732702e-01 8.307177430131037e-01 3.98336e-11 8.93393e-10 * ----------------------------------------------------------------------------------------------------- 30 Al 1 1.094735380555589e+00 1.094735380590251e+00 3.46621e-11 1.40704e-10 2 1.342573735683773e+00 1.342573735687349e+00 3.57558e-12 1.62067e-10 3 8.951660890132629e-02 8.951660886716874e-02 3.41576e-11 2.15029e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.230546317718997e+00 1.230546317762593e+00 4.35969e-11 4.07890e-10 2 -9.978128430079161e-01 -9.978128430228084e-01 1.48923e-11 6.49976e-11 3 9.922120561688341e-01 9.922120561902616e-01 2.14275e-11 1.91049e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.210198496213099e-01 3.210198496036806e-01 1.76293e-11 3.64261e-11 2 1.347595629146626e+00 1.347595629146447e+00 1.78968e-13 1.00407e-10 3 9.674628334451820e-01 9.674628334386820e-01 6.50002e-12 3.34612e-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 = 1: |F_model - F_numer| error = ----------------------- = 4.95170e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Li | a0 = 4.54620361328125 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 1.275192896633525e-01 1.275192896739939e-01 1.06413e-11 2.56872e-11 2 1.307933728789852e-01 1.307933728802259e-01 1.24070e-12 8.98810e-11 3 1.434472004953092e-01 1.434472004944947e-01 8.14487e-13 2.92774e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 3.363785158097359e-02 3.363785157653865e-02 4.43494e-12 2.03294e-10 2 -3.859718036352994e-01 -3.859718036369649e-01 1.66550e-12 2.82238e-11 3 2.575085605689970e-01 2.575085605704716e-01 1.47454e-12 3.11617e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 2.793495955748008e-01 2.793495955698923e-01 4.90846e-12 1.74397e-11 2 7.495887978630593e-02 7.495887979029393e-02 3.98800e-12 4.57516e-11 3 -6.175274079995599e-01 -6.175274080056048e-01 6.04494e-12 1.93637e-11 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.568891932236294e-01 -1.568891932285987e-01 4.96936e-12 1.16247e-10 2 4.719222054136560e-02 4.719222053139027e-02 9.97533e-12 2.55230e-11 3 -2.650387693638472e-01 -2.650387693574468e-01 6.40044e-12 2.08597e-10 ----------------------------------------------------------------------------------------------------- 5 Li 1 -3.169905733566327e-01 -3.169905733560003e-01 6.32439e-13 9.52488e-12 2 1.925297103091049e-01 1.925297103142559e-01 5.15107e-12 2.33464e-11 3 1.931410378204120e-01 1.931410378200736e-01 3.38396e-13 7.21870e-12 ----------------------------------------------------------------------------------------------------- 6 Li 1 -1.177166372239016e-01 -1.177166372257388e-01 1.83727e-12 1.87867e-10 2 -1.616346992407098e-01 -1.616346992383635e-01 2.34632e-12 2.19687e-10 3 2.792559748305674e-01 2.792559748317644e-01 1.19704e-12 2.51361e-10 ----------------------------------------------------------------------------------------------------- 7 Li 1 1.009432331044929e-01 1.009432331081048e-01 3.61196e-12 8.39909e-11 2 2.798901484027617e-01 2.798901483974011e-01 5.36060e-12 4.32150e-11 3 3.403981965788795e-01 3.403981965775507e-01 1.32888e-12 4.79592e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -2.716680326792244e-02 -2.716680327615716e-02 8.23471e-12 1.25000e-10 2 3.917147207471934e-01 3.917147207405960e-01 6.59744e-12 2.45619e-11 3 -4.202248549975694e-01 -4.202248549975174e-01 5.20139e-14 1.71546e-10 ----------------------------------------------------------------------------------------------------- 9 Li 1 1.501304575399449e-01 1.501304575378737e-01 2.07126e-12 3.88322e-11 2 3.792611785202962e-01 3.792611785159395e-01 4.35668e-12 4.33815e-10 * 3 -2.885932134735605e-01 -2.885932134762652e-01 2.70467e-12 2.48061e-10 ----------------------------------------------------------------------------------------------------- 10 Li 1 6.591434697021958e-02 6.591434697053054e-02 3.10960e-13 1.02477e-11 2 -2.492429006380155e-01 -2.492429006302474e-01 7.76804e-12 3.62268e-11 3 -5.607301702816284e-02 -5.607301702842227e-02 2.59438e-13 1.91690e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -9.657796898298016e-02 -9.657796898851283e-02 5.53267e-12 3.34282e-10 2 -3.883074798302053e-02 -3.883074797905543e-02 3.96510e-12 1.00051e-10 3 7.616314167686935e-01 7.616314167550483e-01 1.36452e-11 7.03344e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 4.327164547708744e-01 4.327164547707916e-01 8.28226e-14 3.49123e-11 2 -4.208441068615212e-01 -4.208441068489359e-01 1.25853e-11 1.47454e-10 3 1.941339061463539e-01 1.941339061485268e-01 2.17293e-12 8.21304e-12 ----------------------------------------------------------------------------------------------------- 13 Li 1 -3.745979988342591e-01 -3.745979988341822e-01 7.69385e-14 2.15307e-10 2 1.599640329985143e-01 1.599640329862124e-01 1.23019e-11 1.03905e-10 3 6.952301313151441e-02 6.952301313707858e-02 5.56417e-12 1.59551e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 2.161568171166509e-01 2.161568171168508e-01 1.99979e-13 5.94808e-11 2 -3.908160205467068e-01 -3.908160205485536e-01 1.84680e-12 4.84235e-11 3 4.150756835480159e-01 4.150756835523790e-01 4.36307e-12 1.08651e-10 ----------------------------------------------------------------------------------------------------- 15 Li 1 3.266190153546087e-01 3.266190153525870e-01 2.02166e-12 3.88774e-11 2 5.016383720547555e-01 5.016383720581773e-01 3.42182e-12 4.90503e-11 3 -1.291448200594170e-01 -1.291448200556848e-01 3.73218e-12 2.35961e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -8.288839896990865e-01 -8.288839897019482e-01 2.86171e-12 1.54822e-10 2 3.004945115609361e-01 3.004945115768958e-01 1.59597e-11 9.12199e-11 3 -5.040072860832113e-01 -5.040072860802367e-01 2.97462e-12 5.22876e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 3.523618605815558e-01 3.523618605801979e-01 1.35797e-12 9.13523e-11 2 2.679224424095887e-01 2.679224424090327e-01 5.56055e-13 4.45490e-11 3 2.793611520311773e-01 2.793611520315427e-01 3.65374e-13 2.56665e-11 ----------------------------------------------------------------------------------------------------- 18 Li 1 -4.463246845800561e-01 -4.463246846128848e-01 3.28287e-11 2.23808e-10 2 -2.408039073845523e-01 -2.408039073794938e-01 5.05856e-12 1.01874e-10 3 8.902951590572992e-01 8.902951590562220e-01 1.07714e-12 1.50915e-10 ----------------------------------------------------------------------------------------------------- 19 Li 1 1.247326858644893e-01 1.247326858679694e-01 3.48008e-12 1.12558e-10 2 3.540900283703740e-01 3.540900283664711e-01 3.90282e-12 2.63237e-11 3 -3.090145774205959e-01 -3.090145774194130e-01 1.18294e-12 2.21633e-10 ----------------------------------------------------------------------------------------------------- 20 Li 1 4.611338471333073e-01 4.611338471317197e-01 1.58762e-12 3.47143e-11 2 -2.154323620066542e-01 -2.154323620049213e-01 1.73286e-12 5.33462e-11 3 -2.518026369111535e-01 -2.518026369157488e-01 4.59527e-12 8.79341e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 9.996885897303101e-02 9.996885897432853e-02 1.29752e-12 1.12893e-10 2 -2.119680356911907e-01 -2.119680356938494e-01 2.65871e-12 1.91682e-10 3 3.317563002358495e-01 3.317563002370167e-01 1.16723e-12 1.53082e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 6.501313363264578e-02 6.501313362983864e-02 2.80714e-12 1.07617e-11 2 -2.186462229229391e-01 -2.186462228979361e-01 2.50029e-11 3.09322e-10 3 -2.386979503562935e-01 -2.386979503620024e-01 5.70896e-12 6.55829e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 -1.466511554734604e-01 -1.466511554740948e-01 6.34354e-13 8.11123e-12 2 6.483855206087070e-02 6.483855204966929e-02 1.12014e-11 1.37991e-11 3 -1.371756065086256e-01 -1.371756065161157e-01 7.49001e-12 5.86604e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -4.826802559028339e-01 -4.826802559074065e-01 4.57256e-12 1.78751e-10 2 -2.413610020371804e-01 -2.413610020367694e-01 4.10949e-13 1.43404e-10 3 -1.041678654541903e-01 -1.041678654524183e-01 1.77194e-12 6.47459e-10 * ----------------------------------------------------------------------------------------------------- 25 Li 1 -1.935202043465267e-01 -1.935202043485022e-01 1.97545e-12 6.71093e-11 2 6.592997166177720e-01 6.592997166287137e-01 1.09417e-11 8.56091e-11 3 -1.881517131833449e-01 -1.881517131821582e-01 1.18669e-12 4.17161e-11 ----------------------------------------------------------------------------------------------------- 26 Li 1 -4.151258201874131e-01 -4.151258202011293e-01 1.37161e-11 3.20415e-11 2 -2.758661833100128e-01 -2.758661833012305e-01 8.78236e-12 9.01175e-11 3 -8.590458950390928e-02 -8.590458950438819e-02 4.78909e-13 7.61597e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 2.820967450817786e-01 2.820967450738630e-01 7.91567e-12 2.78016e-12 2 -6.268189970240512e-01 -6.268189970228646e-01 1.18661e-12 3.05641e-11 3 3.668562235984453e-01 3.668562235992007e-01 7.55396e-13 6.01209e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 2.791688264483674e-01 2.791688264659108e-01 1.75434e-11 9.62216e-11 2 9.994238831820518e-03 9.994238828431482e-03 3.38904e-12 9.48159e-12 3 -4.221831243905005e-01 -4.221831243850609e-01 5.43965e-12 3.61597e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 4.370158280698356e-01 4.370158280821763e-01 1.23407e-11 7.25337e-11 2 6.743561573693979e-01 6.743561573728919e-01 3.49398e-12 1.27637e-11 3 -2.854171394593703e-01 -2.854171394089419e-01 5.04283e-11 2.10724e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 -1.384159467323369e-01 -1.384159467327214e-01 3.84498e-13 3.39251e-11 2 -8.612611912598800e-01 -8.612611912641426e-01 4.26259e-12 7.60403e-12 3 2.528692835960238e-02 2.528692836018144e-02 5.79068e-13 1.96596e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 -4.355078188253107e-02 -4.355078188493192e-02 2.40086e-12 3.32714e-11 2 1.454791670400671e-01 1.454791670395228e-01 5.44315e-13 8.48512e-11 3 -1.478377193733419e-01 -1.478377193827889e-01 9.44700e-12 8.88345e-12 ----------------------------------------------------------------------------------------------------- 32 Li 1 -4.938683376735876e-02 -4.938683376703904e-02 3.19723e-13 7.46795e-12 2 -9.491926995837502e-02 -9.491926996240826e-02 4.03325e-12 3.43344e-11 3 -9.670846160446232e-02 -9.670846160790549e-02 3.44316e-12 2.98293e-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 = 28, direction = 2: |F_model - F_numer| error = ----------------------- = 3.39099e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Li | a0 = 4.052103512966278 | (Configuration in file "config-AlLi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -5.124163852505028e-01 -5.124163852469934e-01 3.50941e-12 3.15747e-10 2 3.463651170348332e-02 3.463651169892747e-02 4.55585e-12 2.78913e-11 3 1.664379372409810e-01 1.664379372364196e-01 4.56146e-12 1.57048e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -2.217015162583350e-01 -2.217015162618867e-01 3.55171e-12 2.86174e-10 2 7.630471660991438e-01 7.630471661008987e-01 1.75493e-12 4.93232e-11 3 -2.492202312636183e-01 -2.492202312679050e-01 4.28668e-12 3.03766e-10 ----------------------------------------------------------------------------------------------------- 3 Li 1 -3.156775327692165e-01 -3.156775327611109e-01 8.10557e-12 3.78786e-11 2 -4.925364708058973e-01 -4.925364708159429e-01 1.00456e-11 1.12604e-11 3 8.889409616643557e-01 8.889409616718782e-01 7.52254e-12 2.37876e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 -1.084284233349352e-01 -1.084284233331665e-01 1.76867e-12 2.03311e-09 * 2 -8.991758418868018e-01 -8.991758418931782e-01 6.37645e-12 4.54279e-09 * 3 -1.572813207892712e-01 -1.572813207977407e-01 8.46953e-12 1.10451e-10 ----------------------------------------------------------------------------------------------------- 5 Li 1 6.104676085628991e-01 6.104676085616886e-01 1.21048e-12 1.20806e-10 2 -1.936582772016579e-01 -1.936582772023103e-01 6.52423e-13 1.39073e-10 3 -4.082665749275247e-01 -4.082665749283976e-01 8.72913e-13 1.59869e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -2.110423571456930e-01 -2.110423571434475e-01 2.24545e-12 2.14383e-11 2 -1.227906698498055e-01 -1.227906698539764e-01 4.17090e-12 6.68467e-11 3 3.414448649169449e-01 3.414448649126352e-01 4.30966e-12 6.55777e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 -3.824814895699912e-01 -3.824814895666950e-01 3.29614e-12 5.96080e-11 2 4.024267672260748e-01 4.024267672124864e-01 1.35884e-11 3.98899e-11 3 3.122391005152254e-01 3.122391005041663e-01 1.10590e-11 4.14133e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 8.205387163296143e-01 8.205387163125047e-01 1.71095e-11 9.37041e-10 2 -6.686031252136529e-02 -6.686031252178136e-02 4.16070e-13 7.86830e-10 3 4.695122047617566e-02 4.695122046943399e-02 6.74166e-12 2.80024e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.688356355780110e-03 -2.688356349257700e-03 6.52241e-12 5.31202e-11 2 2.747563565628869e-01 2.747563565796322e-01 1.67453e-11 6.67963e-11 3 -4.370083303583566e-01 -4.370083303943808e-01 3.60242e-11 2.00359e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -3.528927366835554e-01 -3.528927366711516e-01 1.24039e-11 6.16198e-11 2 -2.978690661638301e-01 -2.978690661603499e-01 3.48022e-12 5.86550e-10 3 -2.618380035412968e-01 -2.618380035366387e-01 4.65816e-12 2.74471e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.770436830476827e+00 1.770436830498605e+00 2.17779e-11 1.59574e-10 2 3.606821166348729e-01 3.606821166289315e-01 5.94136e-12 4.05105e-09 * 3 1.285240828113985e-01 1.285240828193834e-01 7.98497e-12 2.22585e-10 ----------------------------------------------------------------------------------------------------- 12 Li 1 -4.105869863085927e-01 -4.105869863169187e-01 8.32595e-12 8.41605e-12 2 3.427556808604718e-01 3.427556808453035e-01 1.51683e-11 6.05438e-11 3 -2.079962071121362e-01 -2.079962071071970e-01 4.93924e-12 1.88291e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.768426514226646e-02 -3.768426514778414e-02 5.51768e-12 1.00292e-10 2 6.570539865114450e-01 6.570539865124392e-01 9.94205e-13 4.62607e-11 3 5.444967966337955e-01 5.444967966347123e-01 9.16822e-13 3.89899e-10 ----------------------------------------------------------------------------------------------------- 14 Li 1 -5.946574478392348e-01 -5.946574478410835e-01 1.84874e-12 2.24776e-12 2 -1.114315970433565e-02 -1.114315970713272e-02 2.79707e-12 2.98897e-10 3 -3.239802614811056e-02 -3.239802614738636e-02 7.24198e-13 2.69827e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 5.053940087688008e-01 5.053940087705023e-01 1.70153e-12 1.46499e-11 2 -6.115172000557095e-01 -6.115172000714333e-01 1.57238e-11 2.82517e-10 3 2.149743829766877e-02 2.149743829987009e-02 2.20132e-12 3.36983e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 1.886106394830996e-01 1.886106394660326e-01 1.70670e-11 5.95128e-10 2 4.159036678333278e-01 4.159036678299121e-01 3.41566e-12 5.16626e-10 3 -2.504532293338004e-01 -2.504532293334591e-01 3.41338e-13 4.48603e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 -7.000224829481601e-01 -7.000224829743994e-01 2.62393e-11 1.89489e-10 2 -5.725524035978646e-01 -5.725524036101552e-01 1.22906e-11 6.15323e-10 3 -1.065960470325194e+00 -1.065960470321401e+00 3.79230e-12 7.41514e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.423796718734237e-01 5.423796718509525e-01 2.24712e-11 2.19096e-10 2 9.874326935097240e-01 9.874326935206722e-01 1.09482e-11 1.45980e-10 3 -1.475315095243394e+00 -1.475315095246702e+00 3.30824e-12 3.07838e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.752197343881276e-01 5.752197343976836e-01 9.55602e-12 2.95793e-10 2 -1.146381631545697e+00 -1.146381631508563e+00 3.71339e-11 2.46116e-10 3 1.454886848224147e+00 1.454886848245402e+00 2.12554e-11 2.30275e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 -4.252084322327926e-01 -4.252084322230726e-01 9.72006e-12 1.44297e-10 2 1.175727391878351e+00 1.175727391874170e+00 4.18021e-12 2.05953e-11 3 5.172421885651335e-01 5.172421885657651e-01 6.31606e-13 5.44665e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 5.035494712005877e-01 5.035494712148129e-01 1.42252e-11 8.56360e-10 2 1.693292960617574e-01 1.693292960632066e-01 1.44920e-12 1.26276e-10 3 -3.618464894613956e-01 -3.618464894716255e-01 1.02299e-11 1.24802e-09 * ----------------------------------------------------------------------------------------------------- 22 Li 1 2.907378453704824e-01 2.907378453551013e-01 1.53810e-11 2.49807e-10 2 -4.824866531197001e-01 -4.824866531191893e-01 5.10814e-13 9.95594e-11 3 3.451714580198914e-01 3.451714580276854e-01 7.79404e-12 8.55738e-10 ----------------------------------------------------------------------------------------------------- 23 Li 1 -5.668676173690619e-01 -5.668676173597762e-01 9.28568e-12 1.95208e-10 2 1.099315849341500e-01 1.099315849284359e-01 5.71412e-12 2.11006e-10 3 -3.999158998924263e-02 -3.999158999340646e-02 4.16383e-12 6.72273e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -5.179001241102418e-01 -5.179001241083457e-01 1.89604e-12 1.05544e-10 2 -8.245433033480422e-01 -8.245433033503150e-01 2.27285e-12 1.92551e-10 3 -4.044470483213146e-01 -4.044470483385428e-01 1.72282e-11 9.35483e-10 ----------------------------------------------------------------------------------------------------- 25 Li 1 -1.064512181679428e+00 -1.064512181674189e+00 5.23848e-12 4.05846e-10 2 -7.580288064705789e-01 -7.580288064513745e-01 1.92044e-11 2.22968e-10 3 -6.415395593469333e-01 -6.415395593337362e-01 1.31971e-11 3.94026e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.870517876700032e-01 -7.870517876874438e-01 1.74406e-11 5.92854e-11 2 -2.888990073648016e-01 -2.888990073682991e-01 3.49748e-12 2.13621e-11 3 -5.464233897580570e-01 -5.464233897196348e-01 3.84223e-11 1.75806e-10 ----------------------------------------------------------------------------------------------------- 27 Li 1 -9.258473835691840e-02 -9.258473831147979e-02 4.54386e-11 2.84086e-11 2 6.611890908088872e-01 6.611890907883652e-01 2.05220e-11 7.27929e-11 3 1.227568761221650e+00 1.227568761208094e+00 1.35560e-11 1.46959e-09 * ----------------------------------------------------------------------------------------------------- 28 Li 1 7.661164724465437e-01 7.661164724373328e-01 9.21085e-12 1.85830e-10 2 -2.373188793740105e-01 -2.373188793743032e-01 2.92655e-13 3.65673e-11 3 3.857703311769339e-01 3.857703311887876e-01 1.18537e-11 5.62775e-10 ----------------------------------------------------------------------------------------------------- 29 Li 1 1.947272042946715e-01 1.947272042973386e-01 2.66712e-12 1.79998e-10 2 5.847235773359460e-01 5.847235773403001e-01 4.35407e-12 8.51824e-11 3 9.585948850548885e-01 9.585948850591699e-01 4.28135e-12 5.39378e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.482215177222639e-01 -3.482215177298136e-01 7.54974e-12 8.74861e-11 2 -2.029494177939394e-01 -2.029494177900052e-01 3.93427e-12 9.19107e-11 3 -7.339687743327526e-01 -7.339687743096777e-01 2.30750e-11 2.25910e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 8.158266551823715e-01 8.158266551701350e-01 1.22365e-11 6.93859e-11 2 3.464663487964094e-01 3.464663488007143e-01 4.30489e-12 1.61666e-09 * 3 -3.711043689049561e-01 -3.711043688997250e-01 5.23109e-12 8.24505e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.862152036952390e-02 6.862152035009657e-02 1.94273e-11 1.27581e-10 2 -7.735113595289356e-02 -7.735113598416854e-02 3.12750e-11 2.17796e-10 3 3.052918343381649e-01 3.052918343243222e-01 1.38428e-11 3.73332e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 2.42617e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.42617e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.42617e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.