!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.493815150138034e-01 1.70008e-12 1.60400e-10 2 -7.803858835990996e-02 -7.803858836412758e-02 4.21763e-12 2.44268e-10 3 -2.875747610374824e-01 -2.875747610366724e-01 8.09963e-13 1.84691e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145052457379020e+00 -1.145052457425289e+00 4.62692e-11 1.20605e-10 2 2.179242952720710e-01 2.179242953008565e-01 2.87855e-11 1.23122e-10 3 1.320028043418831e+00 1.320028043419330e+00 4.98490e-13 4.20570e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 8.106518755170371e-01 8.106518755760228e-01 5.89857e-11 1.13059e-10 2 1.107375501261715e+00 1.107375501279052e+00 1.73370e-11 1.70217e-10 3 -1.158536700933331e+00 -1.158536700927405e+00 5.92659e-12 8.14384e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.680510899527742e+00 1.680510899524639e+00 3.10263e-12 6.68194e-11 2 4.170846395164907e-01 4.170846394977744e-01 1.87163e-11 4.06069e-10 3 5.037327012146212e-01 5.037327012196842e-01 5.06295e-12 1.57445e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.391093535478568e-01 -1.391093535566094e-01 8.75255e-12 1.57588e-10 2 4.188953065671597e-01 4.188953065900939e-01 2.29343e-11 2.60766e-10 3 9.217775278111081e-01 9.217775278045405e-01 6.56764e-12 2.13095e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903014666742687e-01 -5.903014666845225e-01 1.02538e-11 2.25326e-10 2 3.765029278224203e-01 3.765029278673295e-01 4.49092e-11 1.11726e-10 3 5.202706733175146e-01 5.202706733276807e-01 1.01661e-11 4.17253e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748556243086587e+00 1.748556243084355e+00 2.23199e-12 7.84508e-09 * 2 -2.165022688201590e+00 -2.165022688217336e+00 1.57465e-11 3.72484e-10 3 -2.594644122577835e+00 -2.594644122624097e+00 4.62617e-11 3.67229e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.057797179259330e+00 -2.057797179226648e+00 3.26823e-11 2.65941e-10 2 -1.256833704010338e+00 -1.256833703965405e+00 4.49332e-11 7.15425e-11 3 -1.004465575854365e+00 -1.004465575901909e+00 4.75437e-11 6.13746e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.329390983528545e-01 1.329390983674328e-01 1.45783e-11 1.47073e-10 2 -6.696898951175420e-01 -6.696898951196797e-01 2.13773e-12 1.50428e-10 3 3.388779632456600e-01 3.388779632572221e-01 1.15621e-11 1.87635e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475537869475e+00 -1.678475537975040e+00 1.05565e-10 3.59491e-10 2 1.042564649890142e+00 1.042564649930437e+00 4.02944e-11 4.86404e-10 3 -2.759809634049963e+00 -2.759809633882329e+00 1.67634e-10 5.35655e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393395313040100e+00 -1.393395313115550e+00 7.54505e-11 3.20859e-10 2 -1.639271211185854e+00 -1.639271211122443e+00 6.34104e-11 1.89302e-10 3 1.875569567825139e+00 1.875569567802535e+00 2.26039e-11 6.45512e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.563716124807096e-01 4.563716124511843e-01 2.95253e-11 2.99419e-10 2 1.448334945479839e-02 1.448334948916361e-02 3.43652e-11 1.34952e-10 3 4.646451142739630e-01 4.646451143537076e-01 7.97445e-11 2.67459e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469133225727285e+00 -1.469133225732407e+00 5.12212e-12 3.27219e-10 2 -1.808825555213503e+00 -1.808825555200674e+00 1.28286e-11 5.03681e-10 3 -2.736187960488991e+00 -2.736187960455443e+00 3.35478e-11 3.87804e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263606284429e-01 5.997263606430714e-01 1.46285e-11 2.53898e-10 2 1.076225817353616e+00 1.076225817351911e+00 1.70464e-12 2.25296e-10 3 -8.976085518037184e-02 -8.976085519964522e-02 1.92734e-11 1.69925e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676549067278e+00 2.450676549034720e+00 3.25584e-11 7.02856e-11 2 -4.113160272343181e-01 -4.113160272989862e-01 6.46681e-11 4.10937e-10 3 1.389134110353503e+00 1.389134110307874e+00 4.56286e-11 1.67395e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949878190729e+00 2.193949878142132e+00 4.85967e-11 5.20580e-10 2 1.948745069397495e+00 1.948745069392791e+00 4.70401e-12 1.10620e-10 3 1.948299794440788e+00 1.948299794411218e+00 2.95701e-11 6.53661e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.914525913779217e-01 6.914525913455343e-01 3.23874e-11 8.42604e-10 2 5.037245301572250e-01 5.037245301079872e-01 4.92377e-11 5.81657e-10 3 2.869667604658676e-01 2.869667604353294e-01 3.05382e-11 2.82060e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.548828825026180e-01 -3.548828822190974e-01 2.83521e-10 7.06629e-10 2 4.552820934232572e-01 4.552820934117099e-01 1.15473e-11 5.70184e-10 3 3.047567999206654e-01 3.047567999288527e-01 8.18728e-12 8.55605e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.426745435711093e-01 -3.426745436763600e-01 1.05251e-10 4.44196e-10 2 7.045868536677367e-01 7.045868537162039e-01 4.84672e-11 1.73947e-09 * 3 -5.672312624595925e-01 -5.672312624812681e-01 2.16756e-11 4.46789e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.741444233893376e-01 7.741444233673920e-01 2.19457e-11 3.19483e-10 2 3.376998381976563e-01 3.376998381959156e-01 1.74061e-12 2.43656e-10 3 -4.498322533009018e-01 -4.498322533041395e-01 3.23763e-12 2.72523e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.640165173263163e+00 -1.640165173247589e+00 1.55738e-11 1.18306e-10 2 7.768123725892701e-01 7.768123725648519e-01 2.44181e-11 5.46771e-10 3 1.564375929571245e+00 1.564375929648749e+00 7.75036e-11 1.98138e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.526943857851896e-01 -6.526943857858938e-01 7.04214e-13 7.24872e-11 2 1.715562821632754e+00 1.715562821626072e+00 6.68199e-12 2.64050e-10 3 2.019833331008687e+00 2.019833331102453e+00 9.37659e-11 4.52897e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183481462693087e-01 -6.183481462261309e-01 4.31778e-11 2.18493e-11 2 4.288331783990553e-01 4.288331784095512e-01 1.04959e-11 1.53035e-10 3 -4.123479106276136e-01 -4.123479106226837e-01 4.92983e-12 3.93846e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.940948952318391e-01 6.940948950951109e-01 1.36728e-10 1.42801e-10 2 -1.064614923853187e-01 -1.064614924510957e-01 6.57770e-11 2.72368e-10 3 -1.451182156268072e+00 -1.451182156276525e+00 8.45324e-12 7.72362e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -6.871034442889562e-02 -6.871034440604973e-02 2.28459e-11 5.22741e-11 2 -1.139319019645480e+00 -1.139319019603639e+00 4.18408e-11 8.03355e-10 3 6.153866401870665e-02 6.153866400174850e-02 1.69581e-11 3.35826e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.445003646550788e-01 -8.445003646222964e-01 3.27824e-11 7.81361e-10 2 6.008530774391113e-01 6.008530774477966e-01 8.68527e-12 1.18192e-09 3 -4.126546378875998e-01 -4.126546377937259e-01 9.38739e-11 6.12613e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636882537420622e+00 1.636882537441796e+00 2.11746e-11 6.09126e-09 * 2 -2.159886517284501e+00 -2.159886517263702e+00 2.07989e-11 1.88036e-09 * 3 -6.166410655203346e-01 -6.166410655450256e-01 2.46910e-11 3.00515e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043422970725287e+00 -1.043422970698115e+00 2.71727e-11 3.46434e-10 2 1.324379356802082e+00 1.324379356801411e+00 6.70797e-13 1.31123e-10 3 -4.625642903676216e-01 -4.625642904140242e-01 4.64026e-11 1.99673e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.318448029115673e-01 -8.318448029797717e-01 6.82044e-11 2.71220e-10 2 -7.822480803362313e-01 -7.822480804187479e-01 8.25167e-11 4.97370e-10 3 9.244737223099847e-01 9.244737223232394e-01 1.32547e-11 2.07277e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656556647931729e-01 -7.656556647848674e-01 8.30558e-12 1.80243e-10 2 -2.111713015749349e-01 -2.111713015770491e-01 2.11420e-12 2.69441e-10 3 5.051288329416176e-01 5.051288329307960e-01 1.08216e-11 4.55550e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.434768690614491e-01 7.434768689996838e-01 6.17653e-11 3.12724e-10 2 -4.507756268028527e-01 -4.507756268527199e-01 4.98673e-11 5.04422e-09 * 3 5.654043610336899e-01 5.654043610514038e-01 1.77139e-11 1.44773e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733484640546724e-01 4.733484639023822e-01 1.52290e-10 4.97940e-10 2 -5.886759714916827e-01 -5.886759714546255e-01 3.70572e-11 8.28625e-11 3 -5.113807106175176e-01 -5.113807106868490e-01 6.93314e-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 -2.293774579704974e-01 3.67142e-12 1.15919e-10 2 2.253414625517567e-01 2.253414625430915e-01 8.66524e-12 2.18327e-10 3 -1.201745073475446e-01 -1.201745073543966e-01 6.85191e-12 6.24396e-09 * ----------------------------------------------------------------------------------------------------- 2 Mn 1 -7.244706562855183e-01 -7.244706562853487e-01 1.69642e-13 7.11773e-11 2 -1.643475932657359e-01 -1.643475932726622e-01 6.92632e-12 3.21007e-09 * 3 -1.382001383644852e-01 -1.382001383614885e-01 2.99677e-12 2.28370e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 4.596917083139076e-01 4.596917083234517e-01 9.54414e-12 9.47856e-11 2 5.376709874058334e-01 5.376709873978247e-01 8.00870e-12 3.28202e-09 * 3 5.047340431169096e-01 5.047340431163588e-01 5.50782e-13 1.17542e-08 * ----------------------------------------------------------------------------------------------------- 4 Mn 1 2.258874885521988e-01 2.258874885465360e-01 5.66283e-12 4.84345e-11 2 -8.678208012827809e-01 -8.678208012792062e-01 3.57470e-12 4.86955e-11 3 -7.926159836270064e-01 -7.926159836156572e-01 1.13491e-11 2.44910e-11 ----------------------------------------------------------------------------------------------------- 5 Mn 1 2.159942107629021e-01 2.159942107743695e-01 1.14674e-11 4.27495e-10 2 2.629799030942359e-01 2.629799031048232e-01 1.05873e-11 1.16791e-10 3 2.873367232574987e-01 2.873367232669342e-01 9.43551e-12 3.22194e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 2.068367921859799e-02 2.068367923058383e-02 1.19858e-11 2.31324e-11 2 -7.193646812352856e-01 -7.193646812436600e-01 8.37441e-12 1.64859e-09 * 3 1.117504415823617e-01 1.117504416002208e-01 1.78591e-11 1.96980e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -2.373101559983215e-01 -2.373101559963085e-01 2.01306e-12 2.82993e-10 2 2.205402899542220e-01 2.205402899361635e-01 1.80585e-11 8.64449e-10 3 -1.317116261870050e-01 -1.317116261713148e-01 1.56901e-11 5.79632e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 6.858090989115534e-01 6.858090989083149e-01 3.23852e-12 1.21870e-08 * 2 -3.780917507018663e-01 -3.780917506717164e-01 3.01499e-11 8.90300e-11 3 6.721890077011236e-02 6.721890075966945e-02 1.04429e-11 2.31965e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 4.448883073368764e-01 4.448883073160614e-01 2.08150e-11 1.97807e-10 2 -6.226059041519549e-02 -6.226059041728875e-02 2.09326e-12 3.24750e-11 3 5.165757512928489e-01 5.165757512893304e-01 3.51852e-12 1.15978e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 1.935571155413102e-01 1.935571155104963e-01 3.08139e-11 3.17204e-10 2 -3.444642663254688e-01 -3.444642663275742e-01 2.10543e-12 1.05295e-10 3 4.194129703652135e-01 4.194129703665222e-01 1.30868e-12 2.04226e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 6.328990520175028e-02 6.328990524685395e-02 4.51037e-11 3.18515e-10 2 1.261358616790374e+00 1.261358616816268e+00 2.58940e-11 5.40833e-09 * 3 -4.126233503689893e-01 -4.126233503688982e-01 9.10383e-14 6.78357e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 3.740057159690721e-01 3.740057160003703e-01 3.12982e-11 5.90576e-11 2 -1.419152437395473e-01 -1.419152437436960e-01 4.14868e-12 1.69340e-10 3 -1.565956388747593e-01 -1.565956388482639e-01 2.64954e-11 5.36969e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 -5.020245015472680e-01 -5.020245015785694e-01 3.13014e-11 3.63854e-10 2 8.393731224942469e-01 8.393731224951494e-01 9.02500e-13 6.01575e-11 3 1.961869239617974e-01 1.961869239686543e-01 6.85685e-12 5.99013e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -5.397902673759604e-01 -5.397902673758832e-01 7.71605e-14 9.25686e-10 2 -5.303687571333953e-01 -5.303687571440447e-01 1.06495e-11 1.14249e-11 3 4.594034283626391e-01 4.594034283510813e-01 1.15578e-11 1.88068e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -5.798241141252956e-01 -5.798241141271778e-01 1.88227e-12 2.58870e-11 2 5.805220354424537e-01 5.805220354583154e-01 1.58616e-11 2.01625e-09 * 3 4.710388367186156e-01 4.710388367147194e-01 3.89627e-12 1.48906e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 5.940921469565007e-01 5.940921469673961e-01 1.08954e-11 3.34528e-10 2 -3.866491537632905e-01 -3.866491537823001e-01 1.90096e-11 2.15883e-11 3 -8.123966898124221e-01 -8.123966897940053e-01 1.84168e-11 2.68909e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 4.239298085091023e-01 4.239298085116395e-01 2.53725e-12 1.12846e-10 2 4.528377821016729e-01 4.528377821046075e-01 2.93460e-12 1.46859e-10 3 -2.300409979791694e-02 -2.300409976471145e-02 3.32055e-11 9.19712e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.939671885735409e-02 -5.939671884805740e-02 9.29669e-12 4.92676e-11 2 -9.850290867277769e-01 -9.850290867254312e-01 2.34568e-12 1.58557e-10 3 1.095373030450347e+00 1.095373030411064e+00 3.92826e-11 4.99304e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 7.360418002034860e-02 7.360418002103830e-02 6.89698e-13 1.81355e-10 2 4.475714960596380e-01 4.475714960542631e-01 5.37492e-12 7.45430e-11 3 -5.999230541879197e-01 -5.999230542067463e-01 1.88266e-11 8.79464e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 3.823740113303606e-01 3.823740113457733e-01 1.54126e-11 8.91277e-10 2 1.433955220771959e-01 1.433955220838501e-01 6.65429e-12 3.33213e-10 3 -4.039087814177264e-01 -4.039087813819729e-01 3.57535e-11 2.61410e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 -9.551922168713062e-02 -9.551922166554355e-02 2.15871e-11 1.36853e-10 2 4.417884309447271e-01 4.417884309391884e-01 5.53868e-12 1.73733e-10 3 4.171099704620705e-01 4.171099704618243e-01 2.46247e-13 3.45890e-09 * ----------------------------------------------------------------------------------------------------- 22 Mn 1 -6.140012142875990e-01 -6.140012142765715e-01 1.10275e-11 5.14567e-10 2 1.155270156396803e-01 1.155270157373716e-01 9.76912e-11 3.41122e-10 3 1.937088414009510e-01 1.937088414392810e-01 3.83299e-11 2.55510e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -3.819302931317458e-01 -3.819302931393989e-01 7.65316e-12 1.84439e-08 * 2 3.287122827073268e-01 3.287122827078309e-01 5.04097e-13 9.01060e-11 3 -2.923844200496051e-01 -2.923844200375781e-01 1.20270e-11 2.77381e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.248419168823204e-02 3.248419167319917e-02 1.50329e-11 1.80021e-09 * 2 -1.270413849841912e+00 -1.270413849861491e+00 1.95797e-11 4.70479e-11 3 1.096936069307947e-01 1.096936069187965e-01 1.19982e-11 6.57821e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 1.592667477396951e-01 1.592667477582894e-01 1.85943e-11 6.34998e-11 2 5.134422340969244e-01 5.134422341099857e-01 1.30613e-11 2.13702e-10 3 8.565451347051365e-01 8.565451347174038e-01 1.22673e-11 2.36416e-09 * ----------------------------------------------------------------------------------------------------- 26 Mn 1 -1.659623705485497e+00 -1.659623705447634e+00 3.78628e-11 7.06659e-10 2 3.002911596347742e-01 3.002911596212257e-01 1.35484e-11 6.70962e-11 3 -6.630442548205312e-01 -6.630442547862412e-01 3.42900e-11 3.41144e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.111379713398726e+00 -1.111379713441634e+00 4.29077e-11 2.89604e-11 2 -9.020026983571947e-01 -9.020026983409150e-01 1.62798e-11 6.50867e-11 3 3.006514760635356e-01 3.006514761070644e-01 4.35288e-11 1.24825e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 4.670198711236921e-01 4.670198711104522e-01 1.32399e-11 4.02429e-10 2 -5.328536153273766e-01 -5.328536153167562e-01 1.06204e-11 4.65030e-11 3 -5.580750518325026e-01 -5.580750518357972e-01 3.29459e-12 7.58738e-12 ----------------------------------------------------------------------------------------------------- 29 Mn 1 3.931560595627802e-01 3.931560595414183e-01 2.13619e-11 3.00600e-09 * 2 -1.050817990909096e+00 -1.050817990875879e+00 3.32174e-11 9.52292e-11 3 -1.640629999734091e+00 -1.640629999708554e+00 2.55362e-11 4.67120e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 9.217089867675961e-01 9.217089867674897e-01 1.06359e-13 3.18811e-11 2 3.801309837034885e-01 3.801309836587671e-01 4.47213e-11 2.40054e-10 3 -9.778793127713444e-01 -9.778793127760245e-01 4.68003e-12 1.56242e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 2.924484817579163e-01 2.924484817491648e-01 8.75150e-12 1.80411e-10 2 -3.787740796595225e-01 -3.787740797037292e-01 4.42066e-11 1.64530e-10 3 9.614225893801981e-02 9.614225890592271e-02 3.20971e-11 1.00192e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 3.107563048828498e-01 3.107563049116859e-01 2.88361e-11 3.11550e-10 2 1.663690833986892e+00 1.663690834078781e+00 9.18889e-11 1.57630e-10 3 1.620284570814996e+00 1.620284570817513e+00 2.51665e-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 -1.881709546554127e+00 4.11249e-12 2.13127e-10 2 -1.157746494001907e+00 -1.157746494024512e+00 2.26053e-11 1.01657e-10 3 -1.595916736284014e+00 -1.595916736302295e+00 1.82803e-11 1.48164e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -3.685603055639766e-01 -3.685603055595843e-01 4.39226e-12 1.28781e-10 2 1.680102102716441e+00 1.680102102717980e+00 1.53899e-12 1.36684e-10 3 -3.106981437886406e+00 -3.106981437859463e+00 2.69429e-11 3.03772e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.177334285162210e+00 1.177334285183077e+00 2.08666e-11 1.17967e-09 2 -1.850492017829560e+00 -1.850492017836898e+00 7.33857e-12 5.84128e-10 3 2.218767906876793e+00 2.218767906899109e+00 2.23155e-11 1.59485e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.255992028294965e+00 -1.255992028313218e+00 1.82530e-11 1.18099e-08 * 2 2.167765887951782e+00 2.167765887972895e+00 2.11129e-11 1.03798e-09 3 -7.357848911088889e-01 -7.357848911072868e-01 1.60205e-12 2.50630e-09 * ----------------------------------------------------------------------------------------------------- 5 Mn 1 5.747749947309139e-01 5.747749947358297e-01 4.91585e-12 6.69036e-09 * 2 -1.476024008994921e-01 -1.476024008823822e-01 1.71099e-11 1.03820e-09 3 5.174823124814687e-01 5.174823124839802e-01 2.51155e-12 7.84468e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -3.920973158888609e-01 -3.920973158747003e-01 1.41606e-11 1.49183e-10 2 2.892886336380579e-01 2.892886335977656e-01 4.02923e-11 4.12689e-09 * 3 6.886414545815495e-01 6.886414545580427e-01 2.35068e-11 1.18568e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -8.497015205678451e-01 -8.497015205424480e-01 2.53971e-11 1.50073e-10 2 1.067292361002810e+00 1.067292360993859e+00 8.95106e-12 9.86695e-11 3 -2.125703508638746e-01 -2.125703508758535e-01 1.19789e-11 3.60919e-09 * ----------------------------------------------------------------------------------------------------- 8 Co 1 3.125629219922633e+00 3.125629219887203e+00 3.54303e-11 1.74652e-10 2 -8.945637093213502e-01 -8.945637092774579e-01 4.38923e-11 4.14309e-10 3 1.816789268665405e+00 1.816789268609396e+00 5.60092e-11 2.37190e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.573077455548421e-01 1.573077455598655e-01 5.02337e-12 1.12192e-10 2 5.631582301963057e-01 5.631582302011943e-01 4.88853e-12 1.11782e-10 3 6.701147001786402e-01 6.701147002030863e-01 2.44461e-11 5.48130e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 2.634262596339696e+00 2.634262596313486e+00 2.62093e-11 8.94764e-11 2 -7.550620272708192e-01 -7.550620272535892e-01 1.72300e-11 2.66045e-10 3 -1.937997361039663e+00 -1.937997361045537e+00 5.87375e-12 2.58160e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.196509509267585e+00 -1.196509509283365e+00 1.57800e-11 3.95609e-10 2 5.672410247403040e-01 5.672410247627042e-01 2.24002e-11 1.82500e-10 3 -4.996992350737994e-01 -4.996992350497111e-01 2.40883e-11 1.88488e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.988102212952005e+00 -1.988102212990814e+00 3.88096e-11 5.93069e-10 2 -9.665209794724595e-01 -9.665209795383003e-01 6.58408e-11 1.64763e-10 3 2.611066403422628e+00 2.611066403469147e+00 4.65188e-11 1.85565e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 7.087737293683322e-01 7.087737293686738e-01 3.41616e-13 5.81599e-11 2 8.996157907883718e-01 8.996157908008366e-01 1.24648e-11 2.65682e-10 3 6.962404675716147e-01 6.962404675595878e-01 1.20269e-11 1.09727e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -4.233134471173980e-01 -4.233134471425589e-01 2.51609e-11 1.19459e-10 2 -4.800483192039532e-01 -4.800483192429037e-01 3.89505e-11 1.70931e-09 3 2.617306306077281e-01 2.617306306720088e-01 6.42807e-11 2.54239e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -1.174217864630265e+00 -1.174217864632759e+00 2.49423e-12 2.07072e-10 2 -1.045172532647347e-01 -1.045172531988184e-01 6.59163e-11 2.34852e-10 3 -4.966183490250373e-01 -4.966183489002070e-01 1.24830e-10 6.81029e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.341593131451601e+00 1.341593131554216e+00 1.02615e-10 4.46840e-10 2 1.065670176424160e-02 1.065670171004619e-02 5.41954e-11 1.90288e-10 3 -1.517464628170962e+00 -1.517464628128504e+00 4.24580e-11 2.61310e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.259539072442123e+00 -1.259539072408691e+00 3.34321e-11 1.42893e-10 2 -1.856073814505624e+00 -1.856073814495730e+00 9.89431e-12 1.51442e-10 3 1.073250312192175e+00 1.073250312190291e+00 1.88427e-12 1.56309e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 2.530481163100257e+00 2.530481163120534e+00 2.02767e-11 3.12012e-10 2 1.947182126624204e+00 1.947182126583154e+00 4.10505e-11 2.25989e-10 3 -3.845513115163907e-01 -3.845513115132634e-01 3.12722e-12 1.94397e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -2.049554191856292e+00 -2.049554191847705e+00 8.58735e-12 1.55285e-10 2 -1.409423901936257e+00 -1.409423901957911e+00 2.16542e-11 1.26858e-08 * 3 8.372633884308925e-01 8.372633884467396e-01 1.58471e-11 1.33059e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.324417833001718e-01 1.324417832746518e-01 2.55200e-11 6.27067e-09 * 2 6.221379349524429e-02 6.221379351409206e-02 1.88478e-11 1.76352e-10 3 7.768341210040886e-02 7.768341205465355e-02 4.57553e-11 3.81883e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 1.064071816746820e+00 1.064071816813285e+00 6.64646e-11 4.25585e-10 2 -5.129412164225995e-01 -5.129412164025892e-01 2.00103e-11 2.59825e-10 3 -2.019854017532833e+00 -2.019854017532657e+00 1.75859e-13 1.84959e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.314161415785198e+00 -1.314161415804948e+00 1.97495e-11 6.35811e-11 2 -6.698243356842066e-01 -6.698243356920083e-01 7.80165e-12 3.09461e-10 3 2.440604789113592e-01 2.440604789161686e-01 4.80935e-12 2.98878e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -5.490766776038385e-01 -5.490766776002746e-01 3.56393e-12 2.56176e-10 2 6.230544418049769e-01 6.230544418119244e-01 6.94744e-12 1.93806e-10 3 -4.755576467837276e-01 -4.755576467859110e-01 2.18336e-12 2.29110e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 2.041587475118778e+00 2.041587475138403e+00 1.96252e-11 1.89121e-10 2 2.985710141561665e+00 2.985710141556726e+00 4.93916e-12 3.16633e-10 3 6.659521998466321e-01 6.659521998612757e-01 1.46436e-11 6.34152e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -1.221056447652098e-01 -1.221056448651357e-01 9.99260e-11 1.89648e-10 2 -5.305174324872284e-01 -5.305174324237359e-01 6.34924e-11 4.70897e-10 3 -5.472891784808974e-01 -5.472891784771546e-01 3.74278e-12 7.25571e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -2.757694709980860e+00 -2.757694710020195e+00 3.93348e-11 2.57069e-10 2 2.783264316062154e+00 2.783264316080013e+00 1.78595e-11 2.00361e-10 3 9.451747272488178e-01 9.451747272031347e-01 4.56831e-11 6.47003e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 4.540988610626762e-01 4.540988610564355e-01 6.24073e-12 6.32605e-09 * 2 -8.314319718399102e-01 -8.314319716492988e-01 1.90611e-10 4.63680e-09 * 3 5.676059193301273e-01 5.676059193173243e-01 1.28030e-11 9.81567e-11 ----------------------------------------------------------------------------------------------------- 28 Mn 1 5.155740558550545e-04 5.155740182090175e-04 3.76460e-11 8.79159e-10 2 1.474136018209365e-01 1.474136017908318e-01 3.01048e-11 3.57396e-10 3 1.524968586099276e-02 1.524968585888158e-02 2.11117e-12 8.92059e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 3.427955843429309e+00 3.427955843429551e+00 2.42029e-13 6.68088e-09 * 2 -2.635137567083428e+00 -2.635137567076023e+00 7.40430e-12 2.39246e-09 * 3 1.537141865692913e+00 1.537141865696143e+00 3.22986e-12 1.21271e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.127698731588494e+00 -1.127698731583532e+00 4.96181e-12 3.20868e-11 2 -3.372259513122445e-01 -3.372259512614669e-01 5.07777e-11 6.56139e-10 3 3.894607823183564e-01 3.894607822932998e-01 2.50566e-11 5.09365e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.044524321658225e-01 -6.044524321598961e-01 5.92637e-12 5.77983e-10 2 -4.672828833462772e-01 -4.672828833234459e-01 2.28313e-11 1.22566e-09 3 -1.194854674656356e+00 -1.194854674652723e+00 3.63354e-12 3.13495e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -5.634159231511787e-02 -5.634159234274506e-02 2.76272e-11 5.11520e-11 2 -1.875468782854456e-01 -1.875468782841626e-01 1.28300e-12 5.82758e-11 3 -1.108536097895651e+00 -1.108536097854224e+00 4.14266e-11 1.16777e-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 = ----------------------- = 7.30177e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.30177e-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 7.30177e-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.