!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 -1.498804179699441e+01 -6.585659697249818e+00 8.40238e+00 4.14547e+01 2 -1.218191674243698e+01 -2.144672014363560e+01 9.26480e+00 4.53845e+01 3 -1.428236850640933e+01 -4.441417435639605e+01 3.01318e+01 4.61020e+01 ----------------------------------------------------------------------------------------------------- 2 Al 1 2.886387695393868e+00 1.726869514356392e+01 1.43823e+01 4.42129e+01 2 1.412648593136085e+01 7.306467150414392e+01 5.89382e+01 8.58062e+04 3 -2.031192951503228e+01 -9.171054144320571e+01 7.13986e+01 2.79885e+01 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.155199291588096e+00 5.110923571727835e+01 4.39540e+01 7.57055e+04 2 -2.480261013410642e+01 -1.702383824628125e+02 1.45436e+02 3.61831e+01 3 4.182379104964477e+00 2.212130817746947e+01 1.79389e+01 6.86895e+04 ----------------------------------------------------------------------------------------------------- 4 Al 1 -1.869377614349490e+01 -1.229483199314704e+02 1.04255e+02 6.66567e+01 2 9.350940207407422e+00 9.047702198050320e+01 8.11261e+01 6.37501e+04 3 5.367798949221610e+00 4.429515748559061e+01 3.89274e+01 6.17723e+04 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.997394038805391e-01 -1.095861111565055e+00 1.69560e+00 3.95256e+01 2 -1.660143073528880e+01 -1.520703817989811e+02 1.35469e+02 3.95538e+01 3 -1.258251194147451e+01 -1.358277062512988e+02 1.23245e+02 5.62461e+01 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.816652952227800e+01 2.078538222045863e+02 1.89687e+02 5.33822e+04 2 -1.044752351471245e+00 -1.547715812123286e+01 1.44324e+01 2.45172e+01 3 -2.034542161009775e+01 -2.537519431037423e+02 2.33407e+02 2.40991e+01 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.725787829181416e+01 2.080934839362575e+02 1.90836e+02 6.61191e+01 2 -2.500668323420795e+01 -3.193707785238933e+02 2.94364e+02 1.67248e+01 3 -1.131019182350690e+01 -1.080483199194028e+02 9.67381e+01 2.82244e+01 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.052048403529238e+01 -3.497401281814193e+02 3.29220e+02 2.46770e+01 2 2.018952176957877e+01 3.359359060636998e+02 3.15746e+02 4.80141e+04 3 3.691820395356542e+00 8.651995687467934e+01 8.28281e+01 4.72473e+04 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.967393175828278e+01 -2.800253385171558e+02 2.60351e+02 2.21613e+01 2 -1.346653815477807e+01 -1.966444475847915e+02 1.83178e+02 1.97010e+01 3 -2.795370265657484e+01 -4.211120651715610e+02 3.93158e+02 4.61376e+04 ----------------------------------------------------------------------------------------------------- 10 Al 1 9.890231842179292e+00 1.546075636533678e+02 1.44717e+02 4.45170e+04 2 2.586922311044196e+01 4.210368238260817e+02 3.95168e+02 4.24601e+04 3 -2.294870328928030e+01 -3.723762365463792e+02 3.49428e+02 4.53456e+01 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.158430547328696e+01 2.300373355274060e+02 2.18453e+02 4.28951e+04 2 -2.523979412072549e+01 -5.209365024272065e+02 4.95697e+02 4.15566e+04 3 1.233750558123762e+01 2.613777664206300e+02 2.49040e+02 4.18217e+04 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.860233298139302e+01 -5.141433681674649e+02 4.85541e+02 4.34093e+01 2 2.606530490546287e+01 4.725032626864468e+02 4.46438e+02 3.94854e+04 3 9.974360131733714e+00 1.662687557742993e+02 1.56294e+02 4.04700e+04 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.009768660367564e+01 -1.843736705607294e+02 1.74276e+02 1.89874e+01 2 -1.622821334741278e+01 -2.966156653644489e+02 2.80387e+02 8.67753e+00 3 -3.350852168851310e+01 -5.785164295748057e+02 5.45008e+02 1.63969e+01 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.884365236953745e+01 3.648142479915714e+02 3.45971e+02 3.74177e+04 2 1.492164996839173e+01 2.883595458568666e+02 2.73438e+02 3.65271e+01 3 -1.985024170240822e+01 -3.974761484132784e+02 3.77626e+02 3.70747e+01 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.957879765441591e+01 5.622718225780834e+02 5.32693e+02 2.09565e+01 2 -1.018220969768322e+01 -1.586083422237457e+02 1.48426e+02 1.69045e+01 3 1.115086962306962e+01 2.114934129894409e+02 2.00343e+02 3.70216e+04 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.732491580642734e+01 -3.202893470364326e+02 3.02964e+02 3.19618e+01 2 3.261021526432374e+01 6.823355182444557e+02 6.49725e+02 3.51878e+04 3 1.419880463389362e+01 2.505890035987595e+02 2.36390e+02 3.60794e+04 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.297689300932792e+01 -5.483754991542829e+02 5.25399e+02 3.55145e+01 2 -2.024914864835031e+01 -4.933956377797732e+02 4.73146e+02 3.16603e+01 3 -9.276706565971159e+00 -1.975301924381112e+02 1.88253e+02 3.35362e+01 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.561866059248248e+01 4.818698352829324e+02 4.66251e+02 3.49788e+04 2 1.987985417649226e+01 6.387425114999169e+02 6.18863e+02 3.47596e+04 3 -1.130617807031394e+01 -3.568611194606301e+02 3.45555e+02 1.71408e+01 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.479655993991767e+01 3.428678492939580e+02 3.28071e+02 3.42371e+04 2 -2.136520774016016e+01 -5.366617454283072e+02 5.15297e+02 8.68913e+00 3 2.121702492852480e+01 5.712481554244459e+02 5.50031e+02 3.26077e+04 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.855357080827723e+01 -4.622075445101321e+02 4.43654e+02 3.14157e+01 2 1.534882423197983e+01 3.793139222938025e+02 3.63965e+02 3.33240e+04 3 2.016948123475580e+01 5.355574579689655e+02 5.15388e+02 3.18941e+04 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.235118867566923e+01 -5.192508355199601e+02 4.96900e+02 1.17508e+01 2 -2.982732970384506e+01 -7.395462812212165e+02 7.09719e+02 2.25330e+01 3 9.958727620001879e+00 2.287868826566009e+02 2.18828e+02 3.18642e+04 ----------------------------------------------------------------------------------------------------- 22 Al 1 3.543662702108676e+01 9.174313942911122e+02 8.81995e+02 3.10539e+04 2 2.065609045122952e+01 5.103314575785680e+02 4.89675e+02 3.20727e+04 3 8.978027704674323e+00 2.579482378404682e+02 2.48970e+02 3.12918e+04 ----------------------------------------------------------------------------------------------------- 23 Al 1 9.653563896157143e+00 2.689070241267837e+02 2.59253e+02 3.05084e+04 2 -7.614537373698512e+00 -2.169569153269461e+02 2.09342e+02 1.30960e+01 3 1.306587391708334e+01 3.707055441197208e+02 3.57640e+02 3.01737e+04 ----------------------------------------------------------------------------------------------------- 24 Al 1 -5.462710856225428e+00 -1.551307858288219e+02 1.49668e+02 2.07120e+01 2 1.176347502825856e+00 8.851640147220496e+01 8.73401e+01 3.09127e+04 3 1.717141791421253e+01 4.012140727202841e+02 3.84043e+02 2.96402e+04 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.131946805501851e+01 -5.122621544417605e+02 4.90943e+02 1.43144e+01 2 -1.194823067607850e+01 -3.485212504341818e+02 3.36573e+02 2.31827e+01 3 -7.703562211249142e+00 -2.096230650802464e+02 2.01920e+02 1.77307e+00 ----------------------------------------------------------------------------------------------------- 26 Al 1 7.592185038136008e+00 1.747715055256862e+02 1.67179e+02 3.59866e+01 2 2.955680643941850e+01 8.661628643911336e+02 8.36606e+02 2.89146e+04 3 -2.134583600674324e+01 -5.182278015107165e+02 4.96882e+02 3.96711e+01 ----------------------------------------------------------------------------------------------------- 27 Al 1 -1.734535266958070e+00 -3.076320101267449e+01 2.90287e+01 9.10474e+00 2 -2.491479933944212e+01 -7.149086238851269e+02 6.89994e+02 2.88810e+04 3 2.705931296936094e+01 7.402710328923604e+02 7.13212e+02 2.83104e+04 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.643200006521963e+01 -7.658925005001024e+02 7.39461e+02 2.84651e+01 2 1.700274722732811e+01 4.865737935306424e+02 4.69571e+02 2.80792e+04 3 1.856897220755066e+01 5.607168013986957e+02 5.42148e+02 2.79004e+04 ----------------------------------------------------------------------------------------------------- 29 Al 1 -4.688946556661864e+00 -2.287300530411032e+02 2.24041e+02 4.83648e+01 2 -1.942711085091706e+01 -7.586346483422582e+02 7.39208e+02 5.31063e+01 3 -1.451489147027715e+01 -4.999628662921431e+02 4.85448e+02 1.51279e+01 ----------------------------------------------------------------------------------------------------- 30 Al 1 2.538262857194260e+01 8.574539586760220e+02 8.32071e+02 2.73746e+04 2 1.671944237095314e+01 5.443071750077306e+02 5.27588e+02 2.72925e+04 3 1.442940942412970e+00 1.898025477333613e+01 1.75373e+01 2.76779e+04 ----------------------------------------------------------------------------------------------------- 31 Al 1 2.333234604651944e+01 7.331742043712966e+02 7.09842e+02 2.70700e+04 2 -5.340091777740520e+00 -1.951378508381117e+02 1.89798e+02 3.28963e+01 3 1.871842294541754e+01 6.154234110166126e+02 5.96705e+02 2.68408e+04 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.645189768301959e+00 1.229421891989059e+02 1.17297e+02 2.71873e+04 2 2.196715107114865e+01 7.059868144073400e+02 6.84020e+02 3.60819e+01 3 2.998702625437990e+01 1.046882617721009e+03 1.01690e+03 2.64461e+04 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.54728e+00 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 9.640149264483261e-01 8.224238336773143e-01 1.41591e-01 1.66684e-01 2 -9.494662642820209e-01 1.886645666530317e-01 1.13813e+00 8.59742e-03 3 7.515893349738464e-01 3.217005447751999e-01 4.29889e-01 1.98025e+01 * ----------------------------------------------------------------------------------------------------- 2 Li 1 -1.869719470072790e+00 2.790368623893448e-01 2.14876e+00 3.51075e-02 2 2.903493386857821e+00 9.865521963828106e-01 1.91694e+00 1.80393e-01 3 -2.396347366777928e+00 1.076797108418152e+00 3.47314e+00 1.61982e-02 ----------------------------------------------------------------------------------------------------- 3 Li 1 2.172105816189734e+00 8.809436904156228e-01 1.29116e+00 4.12965e-02 2 1.736310295069960e+00 -7.700949926679154e-02 1.81332e+00 1.94830e-01 3 -2.939675631397746e+00 -5.418892779966227e-01 2.39779e+00 1.90486e-01 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.254662698729606e-01 -3.407061889542058e-01 2.15240e-01 1.85552e-01 2 -4.043639792505315e-01 2.401562881132317e-02 4.28380e-01 4.58706e-02 3 1.552098538406937e+00 1.325345119670300e+00 2.26753e-01 1.73610e-01 ----------------------------------------------------------------------------------------------------- 5 Li 1 -1.534251186123880e+00 -9.064820979315831e-01 6.27769e-01 3.88788e-02 2 -1.848462589853407e+00 -4.269642869511814e-01 1.42150e+00 1.22892e-01 3 3.260558058960224e+00 3.182085006324713e-01 2.94235e+00 1.02012e-01 ----------------------------------------------------------------------------------------------------- 6 Li 1 -2.676488791215706e-01 -2.446716368534103e-01 2.29772e-02 1.08865e+01 * 2 -4.039090617359865e-01 -4.913979445471097e-01 8.74889e-02 3.20752e+00 * 3 2.688379393077041e-01 6.119179486595367e+00 5.85034e+00 1.90841e+00 * ----------------------------------------------------------------------------------------------------- 7 Li 1 -1.057721169045711e-01 1.118882456651742e-01 2.17660e-01 3.62366e-03 2 5.627441468955996e-02 8.314241963559420e-02 2.68680e-02 9.70031e-03 3 -1.093386026722091e+00 -1.109509225560830e+00 1.61232e-02 1.05269e-01 ----------------------------------------------------------------------------------------------------- 8 Li 1 1.176332164551058e+00 1.459310221754505e+01 1.34168e+01 3.34316e+00 * 2 -5.266220952868693e-02 5.430051258545606e+00 5.48271e+00 5.61882e-02 3 -4.301767165347052e-01 -4.347977992511417e+00 3.91780e+00 3.46440e-02 ----------------------------------------------------------------------------------------------------- 9 Li 1 4.511864118376249e-01 9.017031924383642e-01 4.50517e-01 4.99426e-03 2 6.239926585771883e-02 -5.550726693227162e-01 6.17472e-01 4.38624e+00 * 3 3.481022136304222e-01 1.084671507743244e-02 3.37255e-01 1.91991e-02 ----------------------------------------------------------------------------------------------------- 10 Li 1 3.587999506414051e-02 5.818498075728418e-01 5.45970e-01 1.66051e-02 2 -2.673557837426711e-01 -6.595415819616373e-01 3.92186e-01 4.31318e+00 * 3 3.365872668392221e-01 -2.513556586989574e-01 5.87943e-01 4.46073e+00 * ----------------------------------------------------------------------------------------------------- 11 Li 1 1.451302348026948e+00 2.184692027134663e-02 1.42946e+00 4.14779e-02 2 -1.992835844721547e+00 3.262634651772540e-01 2.31910e+00 3.05713e-02 3 -2.889843504293494e+00 -1.462520948731912e+00 1.42732e+00 3.89375e-02 ----------------------------------------------------------------------------------------------------- 12 Li 1 4.506183035804682e+00 -3.702074567642932e-03 4.50989e+00 3.25604e-02 2 2.996996290329551e+00 3.011740995810910e-01 2.69582e+00 3.36676e+00 * 3 3.580516449140613e+00 -1.592289851117107e-01 3.73975e+00 2.10274e-02 ----------------------------------------------------------------------------------------------------- 13 Li 1 6.146873144826039e-01 -3.740090968108793e-01 9.88696e-01 3.58351e-03 2 -1.874131824877641e-01 -7.888265754190026e-01 6.01413e-01 2.87309e-03 3 1.009645024617072e+00 1.359079363069885e+00 3.49434e-01 1.09162e-02 ----------------------------------------------------------------------------------------------------- 14 Li 1 -1.950772538391605e-01 -2.257644057574946e-01 3.06872e-02 9.94631e-04 2 -2.972220324640056e-01 -2.850722565415262e-01 1.21498e-02 4.45991e+00 * 3 2.832224176302763e-01 3.208541303807566e-01 3.76317e-02 2.98868e-01 ----------------------------------------------------------------------------------------------------- 15 Li 1 -1.208689591636294e+00 -1.834848229674374e+00 6.26159e-01 9.59124e-02 2 2.620814344316426e-01 9.793769645349737e-02 1.64144e-01 3.18162e-02 3 -1.147245678301017e+00 -7.928198494229104e-01 3.54426e-01 8.28317e+00 * ----------------------------------------------------------------------------------------------------- 16 Li 1 -2.228193886241473e-01 -9.425013296104384e-01 7.19682e-01 1.64121e-01 2 2.490052853450016e+00 -6.382853114613078e-01 3.12834e+00 3.19473e-02 3 4.679194725036081e-01 1.365502846569770e-01 3.31369e-01 1.34294e-04 ----------------------------------------------------------------------------------------------------- 17 Li 1 5.191863944743513e-01 5.089382022728274e-03 5.14097e-01 1.09963e-01 2 1.352826770240827e-01 1.869098639392666e+00 1.73382e+00 2.94402e-03 3 -3.696590948884149e-01 -3.294875179996465e-02 3.36710e-01 3.47281e-04 ----------------------------------------------------------------------------------------------------- 18 Li 1 2.348731331598902e-01 5.915739596975450e-01 3.56701e-01 3.47548e-04 2 8.265273308949889e-01 -1.612831281913997e+00 2.43936e+00 3.19516e-03 3 5.128269930529783e-01 -9.109958626533174e-01 1.42382e+00 3.42390e-01 ----------------------------------------------------------------------------------------------------- 19 Li 1 9.760311796980448e-01 1.134866178552155e+00 1.58835e-01 1.81743e-03 2 -2.204857950552668e-01 -2.923139198209855e-01 7.18281e-02 2.93165e-03 3 3.878538929161331e-01 6.528291829559680e-01 2.64975e-01 3.40541e-02 ----------------------------------------------------------------------------------------------------- 20 Li 1 -4.043444530424011e-01 -3.356162395835147e-01 6.87282e-02 3.58165e-02 2 4.880667752695574e-01 4.433698630566306e-01 4.46969e-02 3.52379e-03 3 -1.027316152526259e+00 -1.104601568737579e+00 7.72854e-02 3.40268e-03 ----------------------------------------------------------------------------------------------------- 21 Li 1 -1.097601246056159e+00 -8.990614721522544e-01 1.98540e-01 2.64087e-03 2 5.053861726804593e-01 1.405185412896126e+00 8.99799e-01 3.59464e-03 3 6.584574046863412e-01 1.573236263729862e+00 9.14779e-01 3.46676e-01 ----------------------------------------------------------------------------------------------------- 22 Li 1 -9.078070219496417e-01 -1.040344501561945e+00 1.32537e-01 3.40704e-01 2 -7.706872670697319e-01 -3.896177421993740e-01 3.81070e-01 1.24437e-03 3 1.070578906765732e+00 8.932482110648737e-01 1.77331e-01 9.10785e-04 ----------------------------------------------------------------------------------------------------- 23 Li 1 5.795910257712411e-01 5.490253666006184e-01 3.05657e-02 1.35443e-03 2 -2.060100692153098e-01 -1.525733879806431e-01 5.34367e-02 3.96912e-04 3 3.155852368744414e-01 2.808924261549630e-01 3.46928e-02 3.40882e-02 ----------------------------------------------------------------------------------------------------- 24 Li 1 -4.115414187049073e-01 3.876920213931181e-01 7.99233e-01 1.50216e-03 2 -2.977258677762159e-02 -9.794374781902223e-01 9.49665e-01 4.53050e-03 3 -1.612656180313386e+00 -4.681924533091451e-01 1.14446e+00 3.51480e-03 ----------------------------------------------------------------------------------------------------- 25 Li 1 -3.913758748170307e+00 -4.000617015402788e-01 3.51370e+00 1.16186e-03 2 -5.267605605265916e+00 -1.408467517174301e+00 3.85914e+00 2.40475e-03 3 9.207862015923656e-01 4.036894184706482e-01 5.17097e-01 3.46426e-02 ----------------------------------------------------------------------------------------------------- 26 Li 1 -5.020563266897147e+00 1.780502861834102e+00 6.80107e+00 2.05827e-03 2 -3.910391023813596e+00 -2.531879041594085e+00 1.37851e+00 9.87712e-03 3 -4.493176481215623e-01 1.324486888861407e+00 1.77380e+00 9.46391e-04 ----------------------------------------------------------------------------------------------------- 27 Li 1 3.871279442228112e-01 -3.643740783610144e+00 4.03087e+00 1.27650e-02 2 -4.284734971209342e-01 7.486589421492953e-01 1.17713e+00 1.17290e-03 3 9.405935167684328e-01 2.361576808391054e+00 1.42098e+00 1.87229e-03 ----------------------------------------------------------------------------------------------------- 28 Li 1 3.602610801466017e+00 6.019279704386833e-01 3.00068e+00 3.60141e-01 2 2.871215053950976e+00 1.674673575046549e-01 2.70375e+00 1.32629e-03 3 -2.372940000357113e+00 -3.814334051126568e-01 1.99151e+00 5.42321e-04 ----------------------------------------------------------------------------------------------------- 29 Li 1 -1.989586060007444e-01 -2.149766025170989e-01 1.60180e-02 1.45290e-03 2 -5.518707012971827e-01 1.926257628222462e+00 2.47813e+00 1.92188e-03 3 5.272981766218565e-01 -3.252323083643171e+00 3.77962e+00 1.62806e-02 ----------------------------------------------------------------------------------------------------- 30 Li 1 -4.945422898394831e-01 -4.957344945833324e-01 1.19220e-03 3.33476e-03 2 -1.525776119264495e-01 -7.933608745844987e-01 6.40783e-01 2.46443e-03 3 7.076299100923016e-01 9.465515546108777e-02 6.12975e-01 1.07333e-03 ----------------------------------------------------------------------------------------------------- 31 Li 1 4.706402727510779e-01 -4.106221210421747e-01 8.81262e-01 3.43075e-01 2 8.307375066273022e-01 -7.054033412128041e-02 9.01278e-01 2.94147e-03 3 5.285853771733787e-02 -1.732199689537876e+00 1.78506e+00 7.40297e-03 ----------------------------------------------------------------------------------------------------- 32 Li 1 -1.631915570923855e-01 -2.558239598121033e-01 9.26324e-02 3.91683e-03 2 1.776741648474993e+00 1.258552573215010e+00 5.18189e-01 1.74196e-03 3 -1.224981492864131e+00 1.599640213037173e-01 1.38495e+00 1.73491e-03 ----------------------------------------------------------------------------------------------------- * 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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 1.21820e+03 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 = 4.298101902008057 | (Configuration in file "config-AlLi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 2.805174453299692e+00 1.285382553523892e+00 1.51979e+00 9.96319e+00 2 2.155721167726661e+00 1.060657452399659e+00 1.09506e+00 1.25452e+01 3 2.091698687462771e+00 1.770378605513176e+00 3.21320e-01 1.30978e+01 ----------------------------------------------------------------------------------------------------- 2 Li 1 -3.411365302436892e+00 -9.258487934404977e+00 5.84712e+00 7.42940e+00 2 1.876114707663995e+00 7.737209934573912e+00 5.86110e+00 3.38986e+04 3 -1.492066844427117e+01 -5.384904004099390e+01 3.89284e+01 1.64083e+01 ----------------------------------------------------------------------------------------------------- 3 Li 1 -8.241000033034425e+00 -3.591313750234076e+01 2.76721e+01 3.05013e+04 2 -8.649954469347515e+00 -3.760987289250554e+01 2.89599e+01 1.80275e+01 3 2.846985235464916e+00 1.421984738126048e+01 1.13729e+01 2.79246e+04 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.435602242078425e+00 1.672961965561990e+01 1.22940e+01 2.75406e+04 2 3.231322843124891e+00 2.018042941440217e+01 1.69491e+01 2.61120e+04 3 -1.464658737728781e+01 -8.327281794198461e+01 6.86262e+01 2.53189e+04 ----------------------------------------------------------------------------------------------------- 5 Li 1 1.882135769051275e+00 1.297353580360686e+01 1.10914e+01 2.42204e+04 2 -4.209302910916070e+00 -3.030867289366269e+01 2.60994e+01 2.25331e+01 3 -4.788335591558650e+00 -2.884258943255141e+01 2.40543e+01 2.24519e+01 ----------------------------------------------------------------------------------------------------- 6 Li 1 6.753253126815484e+00 4.736574815195672e+01 4.06125e+01 2.21191e+04 2 -1.332771475666517e+00 -6.375187193426332e+00 5.04242e+00 9.78380e+00 3 -4.324327635591540e+00 -2.964754941749555e+01 2.53232e+01 1.21511e+01 ----------------------------------------------------------------------------------------------------- 7 Li 1 7.415319849220514e+00 5.637350845104248e+01 4.89582e+01 2.17369e+01 2 -6.704486355387786e-01 -7.885123277202133e+00 7.21467e+00 2.04201e+01 3 -1.530611003453969e+00 -1.118550445622433e+01 9.65489e+00 8.14692e+00 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.110311310428510e+01 -9.034983305392601e+01 7.92467e+01 1.84279e+01 2 -9.698664339912735e+00 -7.714398462978838e+01 6.74453e+01 1.74822e+00 3 1.329187167098499e+00 1.663802543849943e+01 1.53088e+01 1.97208e+04 ----------------------------------------------------------------------------------------------------- 9 Li 1 -8.469289790382332e+00 -8.696940284836001e+01 7.85001e+01 1.98802e+04 2 2.940305989682446e+00 3.121624899542712e+01 2.82759e+01 1.88180e+04 3 -6.558907202489566e+00 -6.644084973786488e+01 5.98819e+01 1.24786e+01 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.591077097205168e+00 -4.116883797384565e+01 3.55778e+01 4.68170e+00 2 9.195097760243179e+00 9.796872787967004e+01 8.87736e+01 1.77878e+04 3 -1.619389634184516e+01 -1.561184239337051e+02 1.39925e+02 1.74785e+01 ----------------------------------------------------------------------------------------------------- 11 Li 1 1.232118232888606e+00 2.358994751368209e+01 2.23578e+01 1.79655e+04 2 8.003287280972183e+00 9.034904151979117e+01 8.23458e+01 1.74422e+04 3 -8.171532171159372e+00 -7.298948666988275e+01 6.48180e+01 1.08240e+01 ----------------------------------------------------------------------------------------------------- 12 Li 1 -7.014218245926737e+00 -6.849036647820562e+01 6.14761e+01 1.45076e+01 2 6.172861078297663e+00 5.938653081584744e+01 5.32137e+01 1.66275e+04 3 -2.016177918955562e-01 -4.159206209242157e+00 3.95759e+00 1.30931e+01 ----------------------------------------------------------------------------------------------------- 13 Al 1 -3.692365853431798e+00 -4.038950941532367e+01 3.66971e+01 1.60952e+01 2 -1.344038704600655e+01 -1.473324547681109e+02 1.33892e+02 1.03343e+01 3 -7.031209897585828e+00 -7.235555910602815e+01 6.53243e+01 1.58954e+01 ----------------------------------------------------------------------------------------------------- 14 Li 1 3.980412452611848e+00 5.355616497385654e+01 4.95758e+01 1.57870e+04 2 1.354837058145916e+01 1.682163469226234e+02 1.54668e+02 1.56467e+04 3 -1.466421031975671e+00 -2.905904014427501e+01 2.75926e+01 8.71855e+00 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.933292309870259e+00 1.066988922170694e+02 9.77656e+01 1.53474e+04 2 -3.375813575961475e+00 -3.856654323742482e+01 3.51907e+01 1.82657e+01 3 8.408861966402887e+00 1.224083949251126e+02 1.14000e+02 1.56100e+04 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.609441475533946e+00 2.755667658795574e+01 2.49472e+01 1.52422e+04 2 4.435246087522873e+00 5.963474456919721e+01 5.51995e+01 1.48558e+04 3 6.275999877670917e+00 9.124656429275183e+01 8.49706e+01 1.52589e+04 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.399824572544121e+00 2.567646653863721e+01 2.32766e+01 1.53974e+04 2 -9.769401508738143e+00 -1.469445695928375e+02 1.37175e+02 1.54654e+01 3 7.174277221658910e+00 1.082872537012772e+02 1.01113e+02 1.46178e+04 ----------------------------------------------------------------------------------------------------- 18 Li 1 -1.889474665354265e+00 -5.524015664172106e+00 3.63454e+00 3.00158e+01 2 -8.383092065715420e+00 -1.248491971353442e+02 1.16466e+02 1.46778e+04 3 6.096986768125251e+00 1.078539830095269e+02 1.01757e+02 1.43051e+04 ----------------------------------------------------------------------------------------------------- 19 Li 1 -3.485793823213282e-01 -2.247905955700844e-01 1.23789e-01 1.44419e+03 2 -2.419846481664716e+00 -3.212516856056305e+01 2.97053e+01 1.74797e+01 3 1.322011641316793e+00 2.135628010652815e+01 2.00343e+01 2.73007e+01 ----------------------------------------------------------------------------------------------------- 20 Li 1 -8.810090438763341e+00 -1.362056932115283e+02 1.27396e+02 1.21150e+01 2 2.905440229192907e+00 4.536181795893572e+01 4.24564e+01 1.41045e+04 3 3.845936283571411e+00 6.843787635546596e+01 6.45919e+01 1.35233e+04 ----------------------------------------------------------------------------------------------------- 21 Li 1 4.090860897106547e+00 6.875540477300986e+01 6.46645e+01 1.41258e+01 2 -6.746893389801873e+00 -1.081096601173300e+02 1.01363e+02 2.62694e+01 3 3.337572350941528e+00 5.920281161570074e+01 5.58652e+01 1.35075e+04 ----------------------------------------------------------------------------------------------------- 22 Al 1 3.804237266049337e+00 7.984470442627298e+01 7.60405e+01 1.31925e+04 2 9.918713337045210e+00 1.798390967722605e+02 1.69920e+02 6.22166e+00 3 -1.209940203995811e+01 -1.953173430641226e+02 1.83218e+02 1.94230e+01 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.539033225752259e+00 3.386040100733862e+01 3.23214e+01 1.29973e+04 2 -1.185865351008358e+01 -2.042836865776404e+02 1.92425e+02 3.41844e+00 3 9.214007811780919e+00 1.572199331681759e+02 1.48006e+02 1.28480e+04 ----------------------------------------------------------------------------------------------------- 24 Li 1 7.332615578916021e+00 1.237387452673056e+02 1.16406e+02 1.29802e+04 2 -2.854645584218120e+00 -5.922822179868581e+01 5.63736e+01 1.31423e+04 3 1.654019906918139e+01 3.019178071439392e+02 2.85378e+02 1.26009e+04 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.438363699829840e+00 -1.417330380096609e+02 1.34295e+02 2.54981e+00 2 -7.162045657545910e+00 -1.068616452843107e+02 9.96996e+01 1.26741e+04 3 -8.312398479611208e+00 -1.273528670616499e+02 1.19040e+02 6.31432e+00 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.050323246524630e+01 1.828663911664093e+02 1.72363e+02 6.93947e+00 2 1.488869018423235e+01 2.893519161846862e+02 2.74463e+02 1.22780e+04 3 7.734403550177738e-01 5.394581605335125e+00 4.62114e+00 1.35612e+01 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.070340216397239e+00 1.116537598005416e+02 1.04583e+02 1.26215e+04 2 -1.342061238813426e+01 -2.408783624265603e+02 2.27458e+02 1.10940e+01 3 1.280257589306697e+01 2.434053480018869e+02 2.30603e+02 1.24418e+01 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.122694505054448e+01 -2.002090616681423e+02 1.88982e+02 1.24296e+01 2 1.644005162920039e+01 2.984934894769440e+02 2.82053e+02 1.19597e+04 3 1.859988897553363e+01 3.453110282099551e+02 3.26711e+02 1.19067e+04 ----------------------------------------------------------------------------------------------------- 29 Al 1 -8.950333430911218e+00 -1.703520357673233e+02 1.61402e+02 1.20557e+04 2 -7.760075875105259e+00 -1.455310446718177e+02 1.37771e+02 1.19686e+04 3 -5.634135695565187e+00 -1.474161306220658e+02 1.41782e+02 1.13538e+01 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.709606649384408e+00 1.263318752122620e+02 1.19622e+02 1.21041e+01 2 7.087110939256982e+00 1.311239731400341e+02 1.24037e+02 2.31598e+01 3 -1.208799598762888e+01 -2.301506320214304e+02 2.18063e+02 1.87334e+00 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.083728778358933e+00 1.263705469327560e+02 1.20287e+02 1.15206e+04 2 -6.958532773258239e+00 -1.291979270831194e+02 1.22239e+02 3.25637e+00 3 1.104816139464777e+01 2.206792739075836e+02 2.09631e+02 1.14219e+04 ----------------------------------------------------------------------------------------------------- 32 Li 1 -3.394013466698288e+00 -5.752078459505901e+01 5.41268e+01 1.15572e+04 2 1.591280787199428e+01 3.279948396655727e+02 3.12082e+02 1.13214e+04 3 6.260255992935325e+00 1.305102703572078e+02 1.24250e+02 1.18492e+01 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 1.18237e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.21820e+03 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 1.21820e+03 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.