!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJeonLee_2015_MgSn__MO_935641703527_000 Supported species : Mg Sn 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 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.280409714287540e-02 1.280409714255631e-02 3.19094e-13 9.29844e-12 2 -1.357433850221798e-01 -1.357433850201334e-01 2.04639e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16383e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874761e-01 2.59276e-12 1.40390e-11 2 2.825067074299539e-01 2.825067074236235e-01 6.33038e-12 2.53204e-11 3 3.104502442423324e-01 3.104502442440822e-01 1.74982e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056024e-01 1.99840e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455862e-01 5.92998e-12 8.11788e-11 3 -4.970557050310950e-02 -4.970557050448673e-02 1.37723e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102545e-01 4.78917e-12 3.03202e-11 2 1.224696660935961e-01 1.224696661001668e-01 6.57069e-12 1.61555e-11 3 1.897845997645996e-01 1.897845997597097e-01 4.88992e-12 6.80104e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404178e-03 2.24427e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800680e-01 2.04942e-12 3.00302e-11 3 -7.998889842611083e-04 -7.998889852312482e-04 9.70140e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086185e-01 3.58436e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604890e-01 5.35294e-12 2.53982e-11 3 -4.157060911592535e-01 -4.157060911587468e-01 5.06650e-13 1.10001e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383410e-01 5.76761e-13 7.86365e-11 2 -9.383928883679353e-01 -9.383928883760322e-01 8.09686e-12 2.98055e-11 3 -5.634860588971751e-01 -5.634860589228475e-01 2.56725e-11 6.28677e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246650e-01 1.06807e-11 4.49299e-11 2 -5.961904953601254e-01 -5.961904953431019e-01 1.70235e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185687e-01 1.00028e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643242e-02 2.10661e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387350e-01 1.32798e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352877e-01 1.33019e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588576e-01 2.12530e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306397e-01 1.95455e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990336e-01 9.55347e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210349e-01 2.62879e-12 1.61473e-10 2 -1.720100081460688e-01 -1.720100081507641e-01 4.69530e-12 2.55317e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28424e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676184e-02 4.14899e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763847e-01 4.10988e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927584e-01 5.91335e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554154e-01 1.78413e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534669e-01 3.37652e-12 3.58393e-11 3 -8.837768731632938e-01 -8.837768731628237e-01 4.70068e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529737e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082498e-03 7.46771e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632785e-01 8.95423e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217926e-01 4.85345e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016853e-03 6.74319e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049036e-01 4.73607e-12 9.04159e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965136e-01 1.58795e-12 5.71543e-11 2 6.367907398995301e-01 6.367907399226728e-01 2.31427e-11 6.94681e-11 3 2.678776032197899e-01 2.678776032218249e-01 2.03504e-12 3.10225e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990735e-01 2.88802e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542765e-02 5.57332e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400652e-01 8.44075e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584690e-01 5.93572e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990135e-01 3.00471e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310948e-01 9.42257e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431438e-01 5.50404e-11 8.59737e-11 2 -1.655763071360011e-01 -1.655763071318900e-01 4.11110e-12 4.08622e-11 3 2.425233122734533e-01 2.425233122865104e-01 1.30571e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368185e-02 8.93582e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224278e-01 1.31456e-12 9.82400e-11 3 3.127360590554164e-02 3.127360588183858e-02 2.37031e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430750e-01 5.24980e-12 5.04516e-11 2 1.593842196879380e-01 1.593842196793263e-01 8.61169e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656516e-01 1.13495e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231890e-02 1.20089e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068854e-01 1.33870e-11 1.39414e-11 3 8.747265225490027e-01 8.747265225478694e-01 1.13332e-12 1.29726e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390131e-02 1.07969e-14 5.02404e-11 2 7.789697880772140e-02 7.789697880934913e-02 1.62774e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615273e-02 6.46962e-13 1.33111e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040811e-02 2.59150e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709743e-01 2.23777e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020280e-01 3.45013e-12 8.86597e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081669e-01 3.29714e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427161e-01 3.41810e-12 4.11947e-11 3 8.769876516808950e-02 8.769876513472463e-02 3.33649e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674449e-01 1.66389e-12 4.67534e-11 2 3.105295839382833e-01 3.105295839469589e-01 8.67562e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114078e-01 3.30741e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052459e-01 1.33774e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277303e+00 1.50380e-11 5.02771e-11 3 1.734739264580034e-01 1.734739264595859e-01 1.58246e-12 7.20951e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022596e-01 7.67941e-13 1.39387e-11 2 4.892400503540056e-01 4.892400503564870e-01 2.48140e-12 2.91411e-11 3 -1.556166376682222e-02 -1.556166375995550e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445172e-01 1.19496e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139736e-01 4.97932e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153287e-01 1.69237e-11 9.68255e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720637e-02 3.32290e-13 5.84245e-11 2 3.508405787109570e-01 3.508405787269971e-01 1.60401e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289103e-02 2.32445e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268524e-01 6.67022e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659192e-01 2.02216e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370692e-01 1.02218e-11 1.48531e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876706e-01 6.22796e-12 2.10629e-11 2 3.704788957148902e-01 3.704788957175895e-01 2.69923e-12 6.58512e-11 3 2.532683769885102e-01 2.532683769953692e-01 6.85907e-12 5.60284e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.21284e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sn | a0 = 4.864894866943359 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 6.168445383627951e-01 6.168445383646735e-01 1.87839e-12 4.85521e-10 2 5.912706453785609e-01 5.912706453797030e-01 1.14209e-12 5.50322e-10 3 6.184405611950278e-01 6.184405611941537e-01 8.74079e-13 8.17486e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 7.954258832288477e-01 7.954258832071756e-01 2.16721e-11 2.65328e-11 2 -9.037238975389208e-01 -9.037238975158449e-01 2.30759e-11 5.04227e-11 3 -1.477313763341958e-01 -1.477313763503626e-01 1.61668e-11 1.96077e-09 * ----------------------------------------------------------------------------------------------------- 3 Sn 1 1.358627649265575e-01 1.358627649237217e-01 2.83587e-12 2.54504e-11 2 -6.799200298446680e-02 -6.799200296129719e-02 2.31696e-11 1.37253e-11 3 -1.410338785537008e-01 -1.410338785561119e-01 2.41104e-12 3.35512e-10 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -5.828774283277024e-01 -5.828774283119634e-01 1.57390e-11 9.29130e-11 2 1.021752112045360e-01 1.021752112176462e-01 1.31101e-11 9.07195e-11 3 -4.578910229936539e-01 -4.578910229882419e-01 5.41200e-12 2.23423e-10 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.114073858533748e+00 -1.114073858514723e+00 1.90254e-11 1.06269e-10 2 -7.169831622506184e-01 -7.169831623059318e-01 5.53134e-11 1.52007e-10 3 -9.913245206837791e-01 -9.913245206753741e-01 8.40494e-12 6.05723e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 1.153442430264768e+00 1.153442430215498e+00 4.92699e-11 1.39031e-10 2 1.045103277927353e+00 1.045103277949085e+00 2.17324e-11 1.03281e-10 3 -1.917476250611402e+00 -1.917476250603732e+00 7.66986e-12 4.19909e-12 ----------------------------------------------------------------------------------------------------- 7 Sn 1 2.419007439708482e+00 2.419007439683011e+00 2.54712e-11 1.12775e-09 2 -2.872794335056735e+00 -2.872794335051978e+00 4.75708e-12 2.58968e-09 * 3 1.101106557972086e+00 1.101106557986604e+00 1.45186e-11 6.59468e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -3.212330164438271e+00 -3.212330164438498e+00 2.26485e-13 3.53592e-09 * 2 2.211539720596533e+00 2.211539720565917e+00 3.06155e-11 1.09085e-10 3 7.681853402655605e-01 7.681853402959024e-01 3.03418e-11 1.32305e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -5.270153407974828e-01 -5.270153407946172e-01 2.86560e-12 4.46996e-10 2 7.592325526612674e-01 7.592325526627308e-01 1.46338e-12 1.38736e-10 3 9.046714376005523e-02 9.046714375650200e-02 3.55323e-12 1.09581e-10 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -2.566841705868035e-01 -2.566841705883454e-01 1.54193e-12 4.61632e-10 2 -3.001959754611440e-01 -3.001959754395291e-01 2.16149e-11 1.01369e-10 3 1.715259118761544e-01 1.715259118720140e-01 4.14038e-12 1.54045e-10 ----------------------------------------------------------------------------------------------------- 11 Sn 1 3.712980145873948e-01 3.712980145825882e-01 4.80666e-12 1.00859e-10 2 9.845624227666805e-01 9.845624227509320e-01 1.57485e-11 1.79699e-10 3 -5.284123078748286e-01 -5.284123078574523e-01 1.73763e-11 7.33434e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 4.628396251516305e-01 4.628396251246399e-01 2.69906e-11 1.85947e-10 2 -4.902042954948911e-01 -4.902042954818054e-01 1.30857e-11 6.83202e-11 3 9.462096476605775e-02 9.462096478486916e-02 1.88114e-11 9.51448e-10 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -1.811206984455820e+00 -1.811206984444748e+00 1.10727e-11 1.44976e-10 2 -1.375759036059101e+00 -1.375759036061172e+00 2.07168e-12 3.77023e-11 3 -8.568225572475425e-01 -8.568225572451422e-01 2.40030e-12 3.02590e-10 ----------------------------------------------------------------------------------------------------- 14 Sn 1 1.556027314334991e+00 1.556027314332448e+00 2.54352e-12 8.30802e-12 2 1.617088993624986e+00 1.617088993617958e+00 7.02882e-12 2.96321e-10 3 -1.188413935477073e+00 -1.188413935476312e+00 7.60947e-13 2.16249e-10 ----------------------------------------------------------------------------------------------------- 15 Sn 1 1.128141453351735e+00 1.128141453378302e+00 2.65672e-11 8.64742e-11 2 -8.076047878453436e-01 -8.076047878548681e-01 9.52449e-12 1.20083e-09 * 3 5.394644955498638e-01 5.394644955386774e-01 1.11864e-11 1.73386e-10 ----------------------------------------------------------------------------------------------------- 16 Sn 1 -1.418190992300134e+00 -1.418190992292970e+00 7.16405e-12 8.95444e-11 2 4.226752209628971e-01 4.226752209686259e-01 5.72886e-12 1.70758e-09 * 3 1.270338645605898e+00 1.270338645633080e+00 2.71816e-11 2.14752e-10 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -7.748719559695756e-01 -7.748719559615805e-01 7.99505e-12 6.21163e-11 2 -1.952545242022155e+00 -1.952545242047952e+00 2.57971e-11 4.64675e-11 3 -1.556850361199734e+00 -1.556850361186976e+00 1.27580e-11 1.07570e-10 ----------------------------------------------------------------------------------------------------- 18 Sn 1 1.095474810443462e+00 1.095474810414286e+00 2.91762e-11 3.52922e-09 * 2 -8.353696843370694e-01 -8.353696843314189e-01 5.65048e-12 5.40237e-11 3 -9.581481818368441e-01 -9.581481818659009e-01 2.90568e-11 3.92553e-09 * ----------------------------------------------------------------------------------------------------- 19 Sn 1 9.250450860514529e-01 9.250450860238763e-01 2.75766e-11 9.45189e-10 2 -7.375752129183351e-01 -7.375752129165652e-01 1.76981e-12 2.65731e-11 3 5.139419846359341e-01 5.139419846531459e-01 1.72118e-11 1.55432e-10 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -1.416615972668896e+00 -1.416615972670624e+00 1.72795e-12 2.44175e-10 2 1.528763405826291e+00 1.528763405815807e+00 1.04836e-11 1.39797e-10 3 1.917996170775501e+00 1.917996170774949e+00 5.52225e-13 6.32492e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 -1.892255619901931e+00 -1.892255619879785e+00 2.21463e-11 8.79031e-10 2 -5.592564793330558e-01 -5.592564793341323e-01 1.07647e-12 1.31628e-10 3 -1.262768233462757e+00 -1.262768233514215e+00 5.14582e-11 1.29610e-10 ----------------------------------------------------------------------------------------------------- 22 Sn 1 1.486113414345055e+00 1.486113414355778e+00 1.07225e-11 1.15311e-10 2 -2.591375735488497e-01 -2.591375735248781e-01 2.39716e-11 7.90923e-11 3 1.310494193752061e-01 1.310494193493520e-01 2.58541e-11 1.04369e-10 ----------------------------------------------------------------------------------------------------- 23 Sn 1 1.456958122681390e+00 1.456958122671937e+00 9.45310e-12 3.72000e-11 2 -7.542235640313225e-01 -7.542235640384441e-01 7.12164e-12 9.57773e-11 3 9.891889589938034e-01 9.891889589938503e-01 4.68514e-14 2.20918e-10 ----------------------------------------------------------------------------------------------------- 24 Sn 1 -6.313653906134495e-01 -6.313653906343831e-01 2.09336e-11 6.41825e-11 2 6.922775719514270e-01 6.922775719296442e-01 2.17828e-11 1.65352e-09 * 3 1.177713355699424e+00 1.177713355714715e+00 1.52915e-11 9.47471e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -1.671401591811156e+00 -1.671401591807840e+00 3.31601e-12 7.47311e-11 2 -6.696834698922161e-01 -6.696834698670486e-01 2.51674e-11 1.20539e-10 3 -5.965998160935120e-01 -5.965998161033926e-01 9.88065e-12 3.19291e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 1.618773226063785e+00 1.618773226015496e+00 4.82887e-11 2.61658e-10 2 1.050405164134675e+00 1.050405164147738e+00 1.30627e-11 4.17523e-10 3 -2.135469086603633e-01 -2.135469086722480e-01 1.18847e-11 4.47788e-11 ----------------------------------------------------------------------------------------------------- 27 Sn 1 7.003940369413316e-01 7.003940369384725e-01 2.85916e-12 1.54761e-09 * 2 8.400707146801925e-01 8.400707146932361e-01 1.30437e-11 3.01476e-10 3 1.237689429117380e+00 1.237689429143476e+00 2.60962e-11 1.27772e-09 * ----------------------------------------------------------------------------------------------------- 28 Sn 1 2.412234328971702e-01 2.412234328558543e-01 4.13159e-11 1.39564e-10 2 -2.690450440817616e-01 -2.690450440963745e-01 1.46129e-11 8.80124e-11 3 -2.064689988349243e-01 -2.064689988049707e-01 2.99536e-11 4.85508e-10 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -1.149196647195372e+00 -1.149196647205340e+00 9.96847e-12 1.67409e-10 2 1.181136243143845e+00 1.181136243126444e+00 1.74010e-11 6.54137e-10 3 -2.724512081149679e-01 -2.724512081657561e-01 5.07883e-11 1.61720e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 1.899115421301422e-01 1.899115421310624e-01 9.20236e-13 5.30340e-12 2 7.290512032985905e-01 7.290512032841642e-01 1.44263e-11 5.96756e-11 3 5.529146143373360e-01 5.529146143240270e-01 1.33090e-11 1.76112e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 3.301132970883671e-01 3.301132970801239e-01 8.24318e-12 7.37273e-10 2 2.658018592627220e-01 2.658018592543562e-01 8.36586e-12 8.78733e-10 3 6.014627691672942e-01 6.014627691654137e-01 1.88050e-12 5.74027e-11 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -2.248103149590144e-01 -2.248103149548063e-01 4.20805e-12 8.24462e-11 2 -4.490604445645702e-01 -4.490604445550454e-01 9.52483e-12 6.88865e-11 3 -4.801667651133046e-01 -4.801667651194738e-01 6.16923e-12 3.66294e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.40770e-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 = Mg Sn | a0 = 4.722855070107835 | (Configuration in file "config-MgSn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -1.343886822570190e+00 -1.343886822563634e+00 6.55609e-12 6.58644e-10 2 -1.900601292368163e+00 -1.900601292371633e+00 3.46989e-12 7.26272e-11 3 -1.376640331835447e+00 -1.376640331836341e+00 8.94618e-13 5.00692e-10 ----------------------------------------------------------------------------------------------------- 2 Sn 1 1.930329199696903e+00 1.930329199699563e+00 2.65943e-12 2.27597e-09 * 2 1.436414425899927e+00 1.436414425882125e+00 1.78029e-11 6.10660e-10 3 -1.619447163979757e+00 -1.619447163965609e+00 1.41478e-11 1.34814e-09 * ----------------------------------------------------------------------------------------------------- 3 Sn 1 1.376920306287096e+00 1.376920306286284e+00 8.12461e-13 9.68661e-11 2 -1.362774996825945e+00 -1.362774996830572e+00 4.62674e-12 2.14093e-10 3 4.192902892235305e-01 4.192902892389535e-01 1.54229e-11 8.04373e-12 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -2.028328908722947e+00 -2.028328908724053e+00 1.10578e-12 3.69429e-11 2 1.360362506195560e+00 1.360362506188700e+00 6.85962e-12 1.14477e-09 * 3 1.487024128570991e+00 1.487024128566967e+00 4.02478e-12 8.61635e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -2.155771438493074e-01 -2.155771438488122e-01 4.95270e-13 7.39445e-12 2 -2.194486612958731e-01 -2.194486612943532e-01 1.51995e-12 1.03737e-11 3 -1.781332284849710e-01 -1.781332284850840e-01 1.13021e-13 5.40644e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 1.230812238826523e+00 1.230812238830316e+00 3.79274e-12 1.67728e-11 2 -9.167595330143929e-01 -9.167595330165541e-01 2.16116e-12 3.47404e-10 3 -9.368651838645241e-01 -9.368651838547937e-01 9.73044e-12 9.86619e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.010171391517938e-01 3.010171391480825e-01 3.71136e-12 1.41622e-11 2 -4.225564557291018e-01 -4.225564557301159e-01 1.01408e-12 1.71584e-09 * 3 6.887026526450983e-02 6.887026526390295e-02 6.06876e-13 8.49865e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -1.043608121921781e+00 -1.043608121928060e+00 6.27964e-12 7.27987e-11 2 -5.363569077623950e-01 -5.363569077617645e-01 6.30496e-13 2.83253e-11 3 2.570550780118255e-01 2.570550780124076e-01 5.82145e-13 3.21050e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 2.588787587831459e-02 2.588787589095929e-02 1.26447e-11 2.27537e-11 2 2.401269377128402e-01 2.401269377133031e-01 4.62880e-13 1.39044e-10 3 7.731425350783282e-02 7.731425350653440e-02 1.29842e-12 2.08214e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -4.639640691884017e-01 -4.639640691789615e-01 9.44023e-12 9.10613e-11 2 2.325459126086400e-02 2.325459128563531e-02 2.47713e-11 5.33152e-10 3 1.167414078083443e-01 1.167414078309990e-01 2.26547e-11 2.56328e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -2.555472015553045e-01 -2.555472015600886e-01 4.78417e-12 3.97172e-11 2 1.202165560872628e+00 1.202165560866635e+00 5.99232e-12 9.59859e-11 3 -2.406864307065249e-01 -2.406864307019271e-01 4.59779e-12 3.07125e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 5.618526753009537e-01 5.618526753014410e-01 4.87277e-13 7.55560e-11 2 -5.577213606596265e-01 -5.577213606487541e-01 1.08724e-11 6.64255e-11 3 -1.625954364283847e-01 -1.625954364050963e-01 2.32884e-11 4.16190e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -2.706206540674587e+00 -2.706206540680441e+00 5.85443e-12 3.02589e-09 * 2 -3.519142108198555e-01 -3.519142108100319e-01 9.82359e-12 1.00504e-10 3 -2.337775964547822e+00 -2.337775964546927e+00 8.95284e-13 2.44840e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 8.962233996961437e-01 8.962233997805963e-01 8.44526e-11 2.46527e-09 * 2 1.552646987710763e+00 1.552646987772831e+00 6.20684e-11 1.07222e-10 3 -1.088600536992505e+00 -1.088600536963417e+00 2.90881e-11 2.23416e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.393878914406636e+00 1.393878914405369e+00 1.26743e-12 2.21084e-10 2 3.422107789237009e-01 3.422107789324031e-01 8.70221e-12 2.52759e-10 3 2.903322936557818e+00 2.903322936543572e+00 1.42459e-11 3.45553e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 7.226044206206551e-03 7.226044185284117e-03 2.09224e-11 9.89733e-11 2 4.085214172944872e-01 4.085214172989438e-01 4.45666e-12 2.19736e-11 3 1.404250995757445e+00 1.404250995747512e+00 9.93383e-12 3.65969e-11 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -1.247354851034203e+00 -1.247354851041841e+00 7.63833e-12 2.21285e-10 2 -1.117461906571102e+00 -1.117461906559883e+00 1.12186e-11 9.26248e-11 3 2.288279873330583e-01 2.288279873264445e-01 6.61374e-12 5.30444e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 1.126065303429000e+00 1.126065303424970e+00 4.02989e-12 2.80129e-11 2 4.755179477707176e-01 4.755179477588155e-01 1.19021e-11 4.42832e-11 3 9.635882251196365e-01 9.635882251424596e-01 2.28231e-11 5.18726e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.129380794014222e-02 2.129380795239539e-02 1.22532e-11 2.24008e-11 2 -8.706724001560568e-03 -8.706723999310937e-03 2.24963e-12 7.48331e-11 3 2.404394595824939e-01 2.404394595682187e-01 1.42751e-11 7.88405e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -6.551043719389452e-02 -6.551043720993721e-02 1.60427e-11 4.38025e-11 2 4.966749084566956e-02 4.966749086027685e-02 1.46073e-11 8.93869e-11 3 4.859280402697930e-01 4.859280402544542e-01 1.53388e-11 2.94821e-09 * ----------------------------------------------------------------------------------------------------- 21 Sn 1 -1.972532068152844e+00 -1.972532068167356e+00 1.45122e-11 6.76375e-11 2 -2.385756468956566e+00 -2.385756468913542e+00 4.30234e-11 2.15826e-10 3 -1.504648994477475e+00 -1.504648994477854e+00 3.79918e-13 1.83200e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 2.328751399804524e+00 2.328751399802505e+00 2.01927e-12 1.21826e-10 2 2.106054665964584e+00 2.106054665962413e+00 2.17071e-12 2.26770e-09 * 3 -8.332266131255028e-01 -8.332266131522867e-01 2.67839e-11 3.92691e-09 * ----------------------------------------------------------------------------------------------------- 23 Sn 1 2.025063494452962e+00 2.025063494448800e+00 4.16200e-12 3.16880e-11 2 -1.302313392018676e+00 -1.302313392015767e+00 2.90967e-12 9.20328e-11 3 1.863851458410376e+00 1.863851458403152e+00 7.22378e-12 1.72244e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.622272185238361e+00 -1.622272185224181e+00 1.41800e-11 1.35098e-10 2 1.803259449215713e+00 1.803259449194643e+00 2.10700e-11 8.84408e-11 3 1.319216466320736e+00 1.319216466314914e+00 5.82157e-12 2.84570e-09 * ----------------------------------------------------------------------------------------------------- 25 Sn 1 -6.071862439045761e-01 -6.071862439014353e-01 3.14082e-12 1.91503e-10 2 3.943885964280544e-01 3.943885964340222e-01 5.96778e-12 5.34496e-11 3 -6.334528616370967e-01 -6.334528616390157e-01 1.91902e-12 3.46345e-09 * ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.484561864949598e-01 2.484561864427233e-01 5.22366e-11 1.38833e-10 2 4.165634266065936e-01 4.165634265843781e-01 2.22156e-11 7.93736e-10 3 -6.910727964610199e-01 -6.910727964604981e-01 5.21805e-13 4.48643e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -3.274132867898777e-01 -3.274132868242288e-01 3.43510e-11 1.73335e-10 2 -6.180834472380590e-01 -6.180834472071720e-01 3.08870e-11 1.20902e-10 3 5.467015702368051e-01 5.467015702371254e-01 3.20299e-13 1.57525e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -1.590962693328555e-01 -1.590962693119468e-01 2.09087e-11 2.82867e-11 2 8.661341631544545e-02 8.661341630506332e-02 1.03821e-11 4.94034e-11 3 2.875577838735875e-01 2.875577838729955e-01 5.92026e-13 4.26802e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 4.942669410914806e-01 4.942669411146048e-01 2.31242e-11 2.19811e-09 * 2 -5.260060811096363e-02 -5.260060808045379e-02 3.05098e-11 5.27909e-11 3 -5.400345896364732e-01 -5.400345896442184e-01 7.74514e-12 1.43407e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 -4.514924758902977e-01 -4.514924758828546e-01 7.44305e-12 1.19911e-09 * 2 3.291266759485031e-01 3.291266759538135e-01 5.31036e-12 6.90545e-10 3 -1.219214334237377e+00 -1.219214334239153e+00 1.77613e-12 4.21219e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.315564594354077e-01 3.315564594312479e-01 4.15978e-12 2.19252e-11 2 -1.024604643113163e+00 -1.024604643113077e+00 8.61533e-14 7.30682e-12 3 6.960905242291929e-01 6.960905242296368e-01 4.43867e-13 1.10147e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.103752399203797e-01 2.103752399172014e-01 3.17829e-12 7.90880e-11 2 5.507657335193930e-01 5.507657335178638e-01 1.52911e-12 6.01033e-10 3 -3.676403663097363e-03 -3.676403661354091e-03 1.74327e-12 2.14265e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 2.89542e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.89542e-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 2.89542e-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.