!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CoMn__MO_808662295149_000 Supported species : Co Mn 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.493815150155035e-01 5.493815150138028e-01 1.70064e-12 1.60401e-10 2 -7.803858835990996e-02 -7.803858836412753e-02 4.21757e-12 2.44268e-10 3 -2.875747610374824e-01 -2.875747610366720e-01 8.10352e-13 1.84692e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145052457379020e+00 -1.145052457425287e+00 4.62677e-11 1.20604e-10 2 2.179242952720710e-01 2.179242953008563e-01 2.87853e-11 1.23122e-10 3 1.320028043418831e+00 1.320028043419329e+00 4.97380e-13 4.20570e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 8.106518755170371e-01 8.106518755760220e-01 5.89849e-11 1.13059e-10 2 1.107375501261715e+00 1.107375501279051e+00 1.73364e-11 1.70217e-10 3 -1.158536700933331e+00 -1.158536700927404e+00 5.92748e-12 8.14393e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.680510899527742e+00 1.680510899524638e+00 3.10396e-12 6.68205e-11 2 4.170846395164907e-01 4.170846394977741e-01 1.87166e-11 4.06069e-10 3 5.037327012146212e-01 5.037327012196838e-01 5.06262e-12 1.57445e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.391093535478568e-01 -1.391093535566093e-01 8.75247e-12 1.57588e-10 2 4.188953065671597e-01 4.188953065900936e-01 2.29339e-11 2.60767e-10 3 9.217775278111081e-01 9.217775278045398e-01 6.56830e-12 2.13098e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903014666742687e-01 -5.903014666845221e-01 1.02534e-11 2.25326e-10 2 3.765029278224203e-01 3.765029278673292e-01 4.49089e-11 1.11726e-10 3 5.202706733175146e-01 5.202706733276810e-01 1.01663e-11 4.17258e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748556243086587e+00 1.748556243084356e+00 2.23110e-12 7.84508e-09 * 2 -2.165022688201590e+00 -2.165022688217335e+00 1.57447e-11 3.72485e-10 3 -2.594644122577835e+00 -2.594644122624095e+00 4.62599e-11 3.67226e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.057797179259330e+00 -2.057797179226646e+00 3.26841e-11 2.65941e-10 2 -1.256833704010338e+00 -1.256833703965404e+00 4.49341e-11 7.15430e-11 3 -1.004465575854365e+00 -1.004465575901908e+00 4.75429e-11 6.13745e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.329390983528545e-01 1.329390983674328e-01 1.45783e-11 1.47073e-10 2 -6.696898951175420e-01 -6.696898951196790e-01 2.13707e-12 1.50427e-10 3 3.388779632456600e-01 3.388779632572217e-01 1.15618e-11 1.87635e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475537869475e+00 -1.678475537975039e+00 1.05564e-10 3.59491e-10 2 1.042564649890142e+00 1.042564649930436e+00 4.02935e-11 4.86403e-10 3 -2.759809634049963e+00 -2.759809633882326e+00 1.67637e-10 5.35654e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393395313040100e+00 -1.393395313115549e+00 7.54494e-11 3.20858e-10 2 -1.639271211185854e+00 -1.639271211122442e+00 6.34119e-11 1.89302e-10 3 1.875569567825139e+00 1.875569567802533e+00 2.26057e-11 6.45511e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.563716124807096e-01 4.563716124511838e-01 2.95258e-11 2.99419e-10 2 1.448334945479839e-02 1.448334948916359e-02 3.43652e-11 1.34952e-10 3 4.646451142739630e-01 4.646451143537071e-01 7.97441e-11 2.67459e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469133225727285e+00 -1.469133225732406e+00 5.12101e-12 3.27218e-10 2 -1.808825555213503e+00 -1.808825555200673e+00 1.28302e-11 5.03680e-10 3 -2.736187960488991e+00 -2.736187960455441e+00 3.35496e-11 3.87806e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263606284429e-01 5.997263606430709e-01 1.46281e-11 2.53898e-10 2 1.076225817353616e+00 1.076225817351910e+00 1.70575e-12 2.25296e-10 3 -8.976085518037184e-02 -8.976085519964512e-02 1.92733e-11 1.69925e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676549067278e+00 2.450676549034719e+00 3.25588e-11 7.02860e-11 2 -4.113160272343181e-01 -4.113160272989858e-01 6.46677e-11 4.10937e-10 3 1.389134110353503e+00 1.389134110307874e+00 4.56295e-11 1.67395e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949878190729e+00 2.193949878142130e+00 4.85985e-11 5.20582e-10 2 1.948745069397495e+00 1.948745069392789e+00 4.70535e-12 1.10619e-10 3 1.948299794440788e+00 1.948299794411217e+00 2.95715e-11 6.53662e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.914525913779217e-01 6.914525913455337e-01 3.23880e-11 8.42603e-10 2 5.037245301572250e-01 5.037245300845201e-01 7.27048e-11 1.71241e-10 3 2.869667604658676e-01 2.869667604353291e-01 3.05385e-11 2.82060e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.548828825026180e-01 -3.548828822190971e-01 2.83521e-10 7.06629e-10 2 4.552820934232572e-01 4.552820934117095e-01 1.15477e-11 5.70185e-10 3 3.047567999206653e-01 3.047567999288524e-01 8.18706e-12 8.55605e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.426745435711092e-01 -3.426745436763598e-01 1.05251e-10 4.44196e-10 2 7.045868536677367e-01 7.045868537162032e-01 4.84666e-11 1.73947e-09 * 3 -5.672312624595925e-01 -5.672312624812677e-01 2.16751e-11 4.46789e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.741444233893428e-01 7.741444233673914e-01 2.19513e-11 3.19483e-10 2 3.376998381976568e-01 3.376998381959154e-01 1.74144e-12 2.43656e-10 3 -4.498322533009016e-01 -4.498322533041396e-01 3.23797e-12 2.72523e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.640165173263163e+00 -1.640165173247588e+00 1.55753e-11 1.18307e-10 2 7.768123725892701e-01 7.768123725648514e-01 2.44187e-11 5.46771e-10 3 1.564375929571245e+00 1.564375929648748e+00 7.75029e-11 1.98140e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.526943857851896e-01 -6.526943857858932e-01 7.03659e-13 7.24876e-11 2 1.715562821632754e+00 1.715562821626071e+00 6.68354e-12 2.64049e-10 3 2.019833331008687e+00 2.019833331102451e+00 9.37641e-11 4.52899e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183481462693087e-01 -6.183481462261305e-01 4.31781e-11 2.18492e-11 2 4.288331783990553e-01 4.288331784095509e-01 1.04955e-11 1.53034e-10 3 -4.123479106276136e-01 -4.123479106226833e-01 4.93022e-12 3.93846e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.940948952318340e-01 6.940948950951104e-01 1.36724e-10 1.42802e-10 2 -1.064614923853192e-01 -1.064614924510956e-01 6.57764e-11 2.72368e-10 3 -1.451182156268072e+00 -1.451182156276523e+00 8.45146e-12 7.72369e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -6.871034442889562e-02 -6.871034440604966e-02 2.28460e-11 5.22741e-11 2 -1.139319019645480e+00 -1.139319019603638e+00 4.18419e-11 8.03354e-10 3 6.153866401870665e-02 6.153866400174846e-02 1.69582e-11 3.35826e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.445003646550788e-01 -8.445003646222957e-01 3.27831e-11 7.81360e-10 2 6.008530774391113e-01 6.008530774477960e-01 8.68472e-12 1.18192e-09 3 -4.126546378875998e-01 -4.126546377937255e-01 9.38743e-11 6.12613e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636882537420622e+00 1.636882537441797e+00 2.11753e-11 6.09126e-09 * 2 -2.159886517284501e+00 -2.159886517263701e+00 2.08007e-11 1.88036e-09 * 3 -6.166410655203346e-01 -6.166410655450251e-01 2.46905e-11 3.00515e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043422970725287e+00 -1.043422970698114e+00 2.71736e-11 3.46435e-10 2 1.324379356802082e+00 1.324379356801410e+00 6.71685e-13 1.31123e-10 3 -4.625642903676216e-01 -4.625642904140237e-01 4.64022e-11 1.99673e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.318448029115673e-01 -8.318448029797710e-01 6.82038e-11 2.71220e-10 2 -7.822480803362313e-01 -7.822480804187473e-01 8.25160e-11 4.97371e-10 3 9.244737223099847e-01 9.244737223232387e-01 1.32540e-11 2.07277e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656556647931729e-01 -7.656556647848666e-01 8.30636e-12 1.80243e-10 2 -2.111713015749349e-01 -2.111713015770489e-01 2.11400e-12 2.69441e-10 3 5.051288329416176e-01 5.051288329307954e-01 1.08222e-11 4.55549e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.434768690614491e-01 7.434768689996827e-01 6.17664e-11 3.12724e-10 2 -4.507756268028527e-01 -4.507756268527203e-01 4.98677e-11 5.04422e-09 * 3 5.654043610336899e-01 5.654043610514033e-01 1.77135e-11 1.44774e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733484640546724e-01 4.733484639023818e-01 1.52291e-10 4.97939e-10 2 -5.886759714916827e-01 -5.886759714546250e-01 3.70577e-11 8.28624e-11 3 -5.113807106175176e-01 -5.113807106868486e-01 6.93311e-11 3.45236e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 2.37274e-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 = Mn | a0 = 3.685784339904785 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -2.293774579668260e-01 -2.293774579704972e-01 3.67120e-12 1.15919e-10 2 2.253414625517567e-01 2.253414625430916e-01 8.66512e-12 2.18327e-10 3 -1.201745073475446e-01 -1.201745073543966e-01 6.85198e-12 6.24396e-09 * ----------------------------------------------------------------------------------------------------- 2 Mn 1 -7.244706562855183e-01 -7.244706562853481e-01 1.70197e-13 7.11776e-11 2 -1.643475932657359e-01 -1.643475932726623e-01 6.92638e-12 3.21007e-09 * 3 -1.382001383644852e-01 -1.382001383614884e-01 2.99685e-12 2.28370e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 4.596917083139076e-01 4.596917083234514e-01 9.54375e-12 9.47857e-11 2 5.376709874058334e-01 5.376709873978249e-01 8.00848e-12 3.28202e-09 * 3 5.047340431169096e-01 5.047340431163591e-01 5.50560e-13 1.17542e-08 * ----------------------------------------------------------------------------------------------------- 4 Mn 1 2.258874885521988e-01 2.258874885465358e-01 5.66300e-12 4.84345e-11 2 -8.678208012827809e-01 -8.678208012792057e-01 3.57525e-12 4.86955e-11 3 -7.926159836270064e-01 -7.926159836156567e-01 1.13497e-11 2.44907e-11 ----------------------------------------------------------------------------------------------------- 5 Mn 1 2.159942107629020e-01 2.159942107743693e-01 1.14674e-11 4.27495e-10 2 2.629799030942359e-01 2.629799031048231e-01 1.05871e-11 1.16791e-10 3 2.873367232574986e-01 2.873367232669340e-01 9.43545e-12 3.22193e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 2.068367921859799e-02 2.068367923058382e-02 1.19858e-11 2.31324e-11 2 -7.193646812352856e-01 -7.193646812436605e-01 8.37486e-12 1.64859e-09 * 3 1.117504415823617e-01 1.117504416002204e-01 1.78587e-11 1.96983e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -2.373101559983214e-01 -2.373101559963083e-01 2.01317e-12 2.82993e-10 2 2.205402899542220e-01 2.205402899361633e-01 1.80587e-11 8.64449e-10 3 -1.317116261870049e-01 -1.317116261713149e-01 1.56900e-11 5.79632e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 6.858090989115534e-01 6.858090989083153e-01 3.23808e-12 1.21870e-08 * 2 -3.780917507018663e-01 -3.780917506717161e-01 3.01502e-11 8.90301e-11 3 6.721890077011236e-02 6.721890075966941e-02 1.04430e-11 2.31965e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.448883073368764e-01 4.448883073160611e-01 2.08153e-11 1.97807e-10 2 -6.226059041519549e-02 -6.226059041728868e-02 2.09319e-12 3.24750e-11 3 5.165757512928489e-01 5.165757512893306e-01 3.51830e-12 1.15978e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 1.935571155413102e-01 1.935571155104961e-01 3.08141e-11 3.17204e-10 2 -3.444642663254688e-01 -3.444642663275741e-01 2.10532e-12 1.05295e-10 3 4.194129703652135e-01 4.194129703665218e-01 1.30829e-12 2.04226e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 6.328990520175028e-02 6.328990524685388e-02 4.51036e-11 3.18515e-10 2 1.261358616790374e+00 1.261358616816269e+00 2.58946e-11 5.40833e-09 * 3 -4.126233503689893e-01 -4.126233503605848e-01 8.40444e-12 6.56562e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 3.740057159690721e-01 3.740057160003699e-01 3.12978e-11 5.90578e-11 2 -1.419152437395473e-01 -1.419152437436959e-01 4.14860e-12 1.69340e-10 3 -1.565956388747593e-01 -1.565956388482639e-01 2.64954e-11 5.36969e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 -5.020245015472680e-01 -5.020245015785690e-01 3.13011e-11 3.63854e-10 2 8.393731224942469e-01 8.393731224951487e-01 9.01834e-13 6.01570e-11 3 1.961869239617974e-01 1.961869239686541e-01 6.85668e-12 5.99015e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -5.397902673759604e-01 -5.397902673758834e-01 7.69385e-14 9.25686e-10 2 -5.303687571333953e-01 -5.303687571440442e-01 1.06489e-11 1.14249e-11 3 4.594034283626391e-01 4.594034283510809e-01 1.15582e-11 1.88068e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -5.798241141252956e-01 -5.798241141271773e-01 1.88172e-12 2.58877e-11 2 5.805220354424537e-01 5.805220354583157e-01 1.58620e-11 2.01625e-09 * 3 4.710388367186156e-01 4.710388367147189e-01 3.89672e-12 1.48906e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 5.940921469565007e-01 5.940921469673957e-01 1.08950e-11 3.34527e-10 2 -3.866491537632905e-01 -3.866491537822538e-01 1.89633e-11 2.16343e-11 3 -8.123966898124221e-01 -8.123966897940046e-01 1.84175e-11 2.68909e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.239298085091023e-01 4.239298085116393e-01 2.53697e-12 1.12846e-10 2 4.528377821016729e-01 4.528377821046071e-01 2.93415e-12 1.46859e-10 3 -2.300409979791694e-02 -2.300409976471144e-02 3.32055e-11 9.19712e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.939671885735409e-02 -5.939671884805735e-02 9.29674e-12 4.92676e-11 2 -9.850290867277769e-01 -9.850290867254305e-01 2.34635e-12 1.58557e-10 3 1.095373030450347e+00 1.095373030411063e+00 3.92835e-11 4.99304e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 7.360418002034860e-02 7.360418002103823e-02 6.89629e-13 1.81355e-10 2 4.475714960596380e-01 4.475714960542627e-01 5.37526e-12 7.45426e-11 3 -5.999230541879197e-01 -5.999230542067457e-01 1.88261e-11 8.79459e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 3.823740113303606e-01 3.823740113457734e-01 1.54128e-11 8.91277e-10 2 1.433955220771959e-01 1.433955220838500e-01 6.65418e-12 3.33213e-10 3 -4.039087814177264e-01 -4.039087813819726e-01 3.57538e-11 2.61410e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 -9.551922168713062e-02 -9.551922166554347e-02 2.15871e-11 1.36853e-10 2 4.417884309447271e-01 4.417884309391880e-01 5.53907e-12 1.73733e-10 3 4.171099704620705e-01 4.171099704618245e-01 2.46025e-13 3.45890e-09 * ----------------------------------------------------------------------------------------------------- 22 Mn 1 -6.140012142875990e-01 -6.140012142765710e-01 1.10281e-11 5.14566e-10 2 1.155270156396803e-01 1.155270157373715e-01 9.76911e-11 3.41122e-10 3 1.937088414009510e-01 1.937088414392809e-01 3.83298e-11 2.55510e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -3.819302931317458e-01 -3.819302931393991e-01 7.65332e-12 1.84439e-08 * 2 3.287122827073268e-01 3.287122827078306e-01 5.03764e-13 9.01066e-11 3 -2.923844200496051e-01 -2.923844200375779e-01 1.20272e-11 2.77382e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.248419168823204e-02 3.248419167319919e-02 1.50328e-11 1.80021e-09 * 2 -1.270413849841912e+00 -1.270413849861490e+00 1.95788e-11 4.70486e-11 3 1.096936069307947e-01 1.096936069187964e-01 1.19983e-11 6.57821e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 1.592667477396951e-01 1.592667477582893e-01 1.85942e-11 6.34998e-11 2 5.134422340969244e-01 5.134422341099851e-01 1.30608e-11 2.13702e-10 3 8.565451347051365e-01 8.565451347174042e-01 1.22677e-11 2.36416e-09 * ----------------------------------------------------------------------------------------------------- 26 Mn 1 -1.659623705485497e+00 -1.659623705447632e+00 3.78648e-11 7.06658e-10 2 3.002911596347742e-01 3.002911596212254e-01 1.35488e-11 6.70960e-11 3 -6.630442548205312e-01 -6.630442547862405e-01 3.42907e-11 3.41144e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.111379713398726e+00 -1.111379713441633e+00 4.29066e-11 2.89599e-11 2 -9.020026983571947e-01 -9.020026983409143e-01 1.62804e-11 6.50875e-11 3 3.006514760635356e-01 3.006514761070642e-01 4.35286e-11 1.24826e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 4.670198711236921e-01 4.670198711104524e-01 1.32397e-11 4.02429e-10 2 -5.328536153273766e-01 -5.328536153167559e-01 1.06207e-11 4.65032e-11 3 -5.580750518325026e-01 -5.580750518357976e-01 3.29503e-12 7.58815e-12 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.931560595627996e-01 3.931560595414185e-01 2.13811e-11 3.00600e-09 * 2 -1.050817990909074e+00 -1.050817990875878e+00 3.31959e-11 9.52292e-11 3 -1.640629999734089e+00 -1.640629999708553e+00 2.55362e-11 4.67120e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 9.217089867675767e-01 9.217089867674892e-01 8.74856e-14 3.18818e-11 2 3.801309837034653e-01 3.801309836587668e-01 4.46985e-11 2.40054e-10 3 -9.778793127713449e-01 -9.778793127760234e-01 4.67848e-12 1.56242e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 2.924484817579162e-01 2.924484817491646e-01 8.75161e-12 1.80411e-10 2 -3.787740796595215e-01 -3.787740797037289e-01 4.42074e-11 1.64530e-10 3 9.614225893801864e-02 9.614225890592261e-02 3.20960e-11 1.00192e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 3.107563048828498e-01 3.107563049116856e-01 2.88358e-11 3.11550e-10 2 1.663690833986892e+00 1.663690834078779e+00 9.18876e-11 1.57631e-10 3 1.620284570814996e+00 1.620284570817514e+00 2.51754e-12 2.23734e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.44346e-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. MIXED STRUCTURE -- Species = Co Mn | a0 = 3.583497246051411 | (Configuration in file "config-CoMn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -1.881709546558239e+00 -1.881709546554125e+00 4.11404e-12 2.13126e-10 2 -1.157746494001907e+00 -1.157746494024511e+00 2.26046e-11 1.01658e-10 3 -1.595916736284014e+00 -1.595916736302293e+00 1.82789e-11 1.48164e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -3.685603055639775e-01 -3.685603055595840e-01 4.39354e-12 1.28781e-10 2 1.680102102716422e+00 1.680102102717979e+00 1.55675e-12 1.36685e-10 3 -3.106981437886419e+00 -3.106981437859461e+00 2.69584e-11 3.03772e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.177334285162210e+00 1.177334285183076e+00 2.08658e-11 1.17967e-09 2 -1.850492017829560e+00 -1.850492017836896e+00 7.33680e-12 5.84128e-10 3 2.218767906876793e+00 2.218767906899108e+00 2.23142e-11 1.59486e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.255992028294965e+00 -1.255992028313218e+00 1.82534e-11 1.18099e-08 * 2 2.167765887951782e+00 2.167765887972894e+00 2.11111e-11 1.03798e-09 3 -7.357848911088889e-01 -7.357848911072873e-01 1.60161e-12 2.50630e-09 * ----------------------------------------------------------------------------------------------------- 5 Mn 1 5.747749947309188e-01 5.747749947358300e-01 4.91129e-12 6.69036e-09 * 2 -1.476024008994876e-01 -1.476024008823822e-01 1.71054e-11 1.03820e-09 3 5.174823124814684e-01 5.174823124839798e-01 2.51144e-12 7.84462e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -3.920973158888659e-01 -3.920973158747000e-01 1.41659e-11 1.49183e-10 2 2.892886336380535e-01 2.892886335977657e-01 4.02877e-11 4.12689e-09 * 3 6.886414545815499e-01 6.886414545580423e-01 2.35076e-11 1.18569e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -8.497015205678451e-01 -8.497015205424473e-01 2.53978e-11 1.50073e-10 2 1.067292361002810e+00 1.067292360993858e+00 8.95217e-12 9.86704e-11 3 -2.125703508638746e-01 -2.125703508758536e-01 1.19790e-11 3.60919e-09 * ----------------------------------------------------------------------------------------------------- 8 Co 1 3.125629219922633e+00 3.125629219887201e+00 3.54325e-11 1.74654e-10 2 -8.945637093213502e-01 -8.945637092774571e-01 4.38931e-11 4.14309e-10 3 1.816789268665405e+00 1.816789268609394e+00 5.60108e-11 2.37190e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.573077455548421e-01 1.573077455598653e-01 5.02320e-12 1.12192e-10 2 5.631582301963057e-01 5.631582302011937e-01 4.88798e-12 1.11782e-10 3 6.701147001786402e-01 6.701147002030858e-01 2.44457e-11 5.48126e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 2.634262596339696e+00 2.634262596313486e+00 2.62097e-11 8.94742e-11 2 -7.550620272708192e-01 -7.550620272535885e-01 1.72307e-11 2.66044e-10 3 -1.937997361039663e+00 -1.937997361045536e+00 5.87241e-12 2.58162e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.196509509267584e+00 -1.196509509283364e+00 1.57800e-11 3.95609e-10 2 5.672410247403233e-01 5.672410247627038e-01 2.23804e-11 1.82500e-10 3 -4.996992350737861e-01 -4.996992350497107e-01 2.40754e-11 1.88488e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.988102212952005e+00 -1.988102212990812e+00 3.88078e-11 5.93067e-10 2 -9.665209794724595e-01 -9.665209795382994e-01 6.58399e-11 1.64763e-10 3 2.611066403422628e+00 2.611066403469145e+00 4.65166e-11 1.85564e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 7.087737293683322e-01 7.087737293686730e-01 3.40838e-13 5.81600e-11 2 8.996157907883718e-01 8.996157908008359e-01 1.24640e-11 2.65683e-10 3 6.962404675716147e-01 6.962404675595874e-01 1.20274e-11 1.09727e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -4.233134471173980e-01 -4.233134471425586e-01 2.51606e-11 1.19459e-10 2 -4.800483192039532e-01 -4.800483192429040e-01 3.89508e-11 1.70931e-09 3 2.617306306077281e-01 2.617306306720086e-01 6.42806e-11 2.54239e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -1.174217864630265e+00 -1.174217864632759e+00 2.49334e-12 2.07072e-10 2 -1.045172532647347e-01 -1.045172531988183e-01 6.59164e-11 2.34852e-10 3 -4.966183490250373e-01 -4.966183489002068e-01 1.24830e-10 6.81028e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.341593131451601e+00 1.341593131554215e+00 1.02614e-10 4.46839e-10 2 1.065670176424160e-02 1.065670171004617e-02 5.41954e-11 1.90288e-10 3 -1.517464628170962e+00 -1.517464628128503e+00 4.24594e-11 2.61309e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.259539072442123e+00 -1.259539072408690e+00 3.34335e-11 1.42893e-10 2 -1.856073814505624e+00 -1.856073814495728e+00 9.89608e-12 1.51442e-10 3 1.073250312192175e+00 1.073250312190289e+00 1.88560e-12 1.56308e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 2.530481163100257e+00 2.530481163120532e+00 2.02749e-11 3.12011e-10 2 1.947182126624204e+00 1.947182126583153e+00 4.10518e-11 2.25988e-10 3 -3.845513115163907e-01 -3.845513115132632e-01 3.12750e-12 1.94397e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -2.049554191856292e+00 -2.049554191847703e+00 8.58913e-12 1.55285e-10 2 -1.409423901936257e+00 -1.409423901957912e+00 2.16549e-11 1.26858e-08 * 3 8.372633884308923e-01 8.372633884467389e-01 1.58465e-11 1.33058e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.324417833001726e-01 1.324417832746519e-01 2.55207e-11 6.27067e-09 * 2 6.221379349524429e-02 6.221379351409200e-02 1.88477e-11 1.76352e-10 3 7.768341210040886e-02 7.768341205465350e-02 4.57554e-11 3.81883e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 1.064071816746820e+00 1.064071816813284e+00 6.64639e-11 4.25586e-10 2 -5.129412164225995e-01 -5.129412164025894e-01 2.00101e-11 2.59825e-10 3 -2.019854017532833e+00 -2.019854017532656e+00 1.77192e-13 1.84959e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.314161415785198e+00 -1.314161415804947e+00 1.97486e-11 6.35811e-11 2 -6.698243356842066e-01 -6.698243356920077e-01 7.80109e-12 3.09461e-10 3 2.440604789113592e-01 2.440604789161687e-01 4.80949e-12 2.98878e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -5.490766776038385e-01 -5.490766776002740e-01 3.56448e-12 2.56176e-10 2 6.230544418049769e-01 6.230544418119238e-01 6.94689e-12 1.93806e-10 3 -4.755576467837276e-01 -4.755576467859112e-01 2.18359e-12 2.29110e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 2.041587475118777e+00 2.041587475138402e+00 1.96247e-11 1.89123e-10 2 2.985710141561666e+00 2.985710141556724e+00 4.94182e-12 3.16633e-10 3 6.659521998466321e-01 6.659521998612761e-01 1.46440e-11 6.34152e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -1.221056447652090e-01 -1.221056448651356e-01 9.99266e-11 1.89648e-10 2 -5.305174324872103e-01 -5.305174324237356e-01 6.34747e-11 4.70897e-10 3 -5.472891784808749e-01 -5.472891784771543e-01 3.72058e-12 7.25571e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -2.757694709980860e+00 -2.757694710020191e+00 3.93308e-11 2.57067e-10 2 2.783264316062154e+00 2.783264316080011e+00 1.78577e-11 2.00361e-10 3 9.451747272488178e-01 9.451747272031339e-01 4.56839e-11 6.47003e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 4.540988610626762e-01 4.540988610564357e-01 6.24051e-12 6.32605e-09 * 2 -8.314319718399102e-01 -8.314319716492993e-01 1.90611e-10 4.63680e-09 * 3 5.676059193301273e-01 5.676059193173236e-01 1.28036e-11 9.81566e-11 ----------------------------------------------------------------------------------------------------- 28 Mn 1 5.155740558542496e-04 5.155740182090168e-04 3.76452e-11 8.79159e-10 2 1.474136018209185e-01 1.474136017908316e-01 3.00868e-11 3.57396e-10 3 1.524968586097016e-02 1.524968585888157e-02 2.08859e-12 8.92059e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 3.427955843429309e+00 3.427955843429553e+00 2.43805e-13 6.68088e-09 * 2 -2.635137567083428e+00 -2.635137567076021e+00 7.40652e-12 2.39246e-09 * 3 1.537141865692913e+00 1.537141865696142e+00 3.22875e-12 1.21273e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.127698731588494e+00 -1.127698731583531e+00 4.96270e-12 3.20872e-11 2 -3.372259513122445e-01 -3.372259512614666e-01 5.07779e-11 6.56139e-10 3 3.894607823183564e-01 3.894607822932994e-01 2.50570e-11 5.09365e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.044524321658225e-01 -6.044524321598963e-01 5.92615e-12 5.77983e-10 2 -4.672828833462772e-01 -4.672828833234461e-01 2.28311e-11 1.22566e-09 3 -1.194854674656356e+00 -1.194854674652722e+00 3.63465e-12 3.13493e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -5.634159231511787e-02 -5.634159234274503e-02 2.76272e-11 5.11520e-11 2 -1.875468782854456e-01 -1.875468782841624e-01 1.28320e-12 5.82758e-11 3 -1.108536097895651e+00 -1.108536097854223e+00 4.14275e-11 1.16778e-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 = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 7.30162e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.30162e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.30162e-08 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.