!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtCo__MO_545073984441_002 Supported species : Co Pt 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 = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 8.094844323875117e-01 8.094844323753884e-01 1.21233e-11 9.31750e-10 2 1.790496264302401e+00 1.790496264438161e+00 1.35760e-10 4.25167e-10 3 3.052012887371005e-01 3.052012887388001e-01 1.69970e-12 9.88350e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.467808122205144e+00 -1.467808122136910e+00 6.82345e-11 3.54957e-10 2 -3.127378090223715e+00 -3.127378090245511e+00 2.17959e-11 8.92155e-10 3 -4.098164154639906e+00 -4.098164154653303e+00 1.33973e-11 8.00629e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.933240640800804e-01 5.933240640901981e-01 1.01177e-11 1.55097e-10 2 -3.060081014715670e-01 -3.060081014213219e-01 5.02451e-11 4.50696e-10 3 1.275651871755411e+00 1.275651871872274e+00 1.16862e-10 1.19652e-08 * ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.430542247513164e-02 -5.430542246689008e-02 8.24156e-12 1.36430e-10 2 -2.483222038545341e+00 -2.483222038569092e+00 2.37508e-11 1.94150e-10 3 -5.998254584803558e-01 -5.998254584554893e-01 2.48666e-11 2.34954e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -9.847224721262373e-01 -9.847224721538559e-01 2.76186e-11 2.66409e-10 2 -1.293461541896216e-01 -1.293461542064644e-01 1.68428e-11 4.77617e-10 3 1.616818287437978e-01 1.616818287478061e-01 4.00835e-12 9.39239e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.004309366995824e-02 -1.004309367544978e-02 5.49155e-12 1.86885e-10 2 4.488185556496066e-01 4.488185556301042e-01 1.95024e-11 8.33322e-11 3 7.798053903352793e-01 7.798053902121472e-01 1.23132e-10 1.45421e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -6.704963335320925e-01 -6.704963334748991e-01 5.71934e-11 1.41737e-10 2 -1.150468166652961e+00 -1.150468166647256e+00 5.70521e-12 2.21252e-10 3 -1.304811518202947e+00 -1.304811518194601e+00 8.34643e-12 2.06005e-09 * ----------------------------------------------------------------------------------------------------- 8 Pt 1 1.848384513585712e+00 1.848384513761740e+00 1.76028e-10 7.12865e-10 2 -5.064475181274365e-01 -5.064475180958905e-01 3.15460e-11 3.02337e-10 3 1.343241606793979e+00 1.343241606689996e+00 1.03983e-10 3.66008e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.175648033831008e+00 1.175648033823397e+00 7.61102e-12 6.22156e-11 2 1.887680101937424e-01 1.887680102319861e-01 3.82437e-11 1.82754e-10 3 6.908076713828500e-01 6.908076713781457e-01 4.70435e-12 1.20052e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -4.541652460941348e-02 -4.541652465333677e-02 4.39233e-11 3.06246e-10 2 -1.079285744681105e+00 -1.079285744707241e+00 2.61366e-11 1.22674e-10 3 1.203124658944948e+00 1.203124658873527e+00 7.14211e-11 4.96356e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -2.779321175741366e-01 -2.779321174897137e-01 8.44229e-11 7.86071e-10 2 4.970401212088891e+00 4.970401212160604e+00 7.17124e-11 5.64008e-10 3 1.277170584222354e+00 1.277170584168355e+00 5.39990e-11 5.83451e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.360571955874810e+00 1.360571955986116e+00 1.11306e-10 3.53036e-10 2 -1.106244306955537e+00 -1.106244306973310e+00 1.77727e-11 9.59244e-11 3 -2.286896626278595e-01 -2.286896626860046e-01 5.81450e-11 1.55505e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.128511508924310e-01 -3.128511508034255e-01 8.90055e-11 3.02125e-10 2 1.977659607009956e+00 1.977659607011102e+00 1.14619e-12 1.70713e-10 3 1.008061066148987e-01 1.008061066084171e-01 6.48159e-12 3.89646e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -8.926417578743258e-01 -8.926417578977746e-01 2.34488e-11 7.46810e-11 2 -2.001995434031643e+00 -2.001995434014230e+00 1.74127e-11 9.39453e-11 3 1.862219348871931e+00 1.862219348896451e+00 2.45195e-11 1.05428e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -4.215914117527655e-01 -4.215914117099926e-01 4.27728e-11 2.13534e-10 2 8.457127666530518e-01 8.457127667450506e-01 9.19987e-11 4.26763e-10 3 -6.290716837907119e-01 -6.290716837763699e-01 1.43420e-11 7.12794e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.482838890519414e+00 1.482838890582007e+00 6.25928e-11 8.44759e-10 2 -3.997524383445322e-01 -3.997524383630032e-01 1.84710e-11 3.17848e-10 3 -2.091016811451360e+00 -2.091016811555881e+00 1.04521e-10 1.38093e-09 ----------------------------------------------------------------------------------------------------- 17 Pt 1 9.904359254252522e-01 9.904359253653251e-01 5.99271e-11 1.29270e-10 2 1.249787746524582e+00 1.249787746536693e+00 1.21112e-11 5.06424e-11 3 -1.534024329755716e-02 -1.534024331798539e-02 2.04282e-11 5.05194e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.705535039331066e-01 -1.705535038953396e-01 3.77670e-11 4.74110e-10 2 -2.854967768217072e+00 -2.854967768191488e+00 2.55849e-11 7.17280e-10 3 2.182599193987862e+00 2.182599193895488e+00 9.23741e-11 1.15237e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.252674116761724e-01 2.252674117526550e-01 7.64826e-11 1.87248e-10 2 1.541989417805967e+00 1.541989417797081e+00 8.88578e-12 1.74517e-10 3 -1.350770286975574e+00 -1.350770286905165e+00 7.04090e-11 2.54630e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.350144233729347e+00 1.350144233726881e+00 2.46603e-12 1.20371e-10 2 -8.031564338979966e-02 -8.031564342680003e-02 3.70004e-11 4.20453e-11 3 -1.175012314754329e+00 -1.175012314763763e+00 9.43334e-12 1.73038e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.771903183113040e-01 -2.771903182324297e-01 7.88743e-11 1.41001e-09 2 -5.449633888089728e-02 -5.449633889783968e-02 1.69424e-11 1.15138e-09 3 -1.345016877139831e+00 -1.345016876935777e+00 2.04054e-10 1.20198e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.792969365008257e-01 -2.792969364573775e-01 4.34482e-11 1.65896e-10 2 1.725503980557303e+00 1.725503980571658e+00 1.43550e-11 2.42365e-10 3 1.893767763281835e+00 1.893767763257639e+00 2.41960e-11 1.17760e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -8.819369572288109e-01 -8.819369574513480e-01 2.22537e-10 2.96359e-10 2 1.246336790115595e+00 1.246336790169340e+00 5.37446e-11 2.86621e-10 3 -6.339057077161994e-01 -6.339057077600538e-01 4.38545e-11 2.80552e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -4.991453346203466e-01 -4.991453345896553e-01 3.06913e-11 6.31452e-10 2 -3.469124664858041e+00 -3.469124664865514e+00 7.47225e-12 3.35611e-10 3 3.236021259759187e+00 3.236021259766062e+00 6.87495e-12 9.83307e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.316462645018355e+00 -1.316462645019659e+00 1.30385e-12 5.56045e-10 2 2.577897633146499e+00 2.577897633164648e+00 1.81495e-11 2.68559e-10 3 2.247515083800587e+00 2.247515083812829e+00 1.22422e-11 3.17178e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -4.025013503751140e+00 -4.025013503761437e+00 1.02967e-11 3.81938e-10 2 8.004879257414808e-01 8.004879257960521e-01 5.45713e-11 1.14956e-09 3 -1.243309276695219e+00 -1.243309276751840e+00 5.66216e-11 3.29346e-09 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -4.503059756632270e+00 -4.503059756650249e+00 1.79794e-11 4.86110e-10 2 -2.624705341718405e+00 -2.624705341693628e+00 2.47766e-11 8.17080e-11 3 1.844962347759254e+00 1.844962347612664e+00 1.46591e-10 4.74530e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.591989206043946e+00 1.591989206024361e+00 1.95852e-11 2.97445e-10 2 -1.541694896969092e+00 -1.541694896972997e+00 3.90554e-12 9.74851e-11 3 -1.724625460037777e+00 -1.724625460005786e+00 3.19904e-11 5.89910e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 8.490737003005139e-01 8.490737002973419e-01 3.17202e-12 1.04320e-09 2 -1.700585032625938e-02 -1.700585031210375e-02 1.41556e-11 2.65013e-08 * 3 -5.430299330552404e+00 -5.430299330366605e+00 1.85799e-10 7.12937e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 2.485254653041990e+00 2.485254652911881e+00 1.30109e-10 4.77935e-10 2 2.284104433863070e-01 2.284104433828135e-01 3.49343e-12 1.11807e-10 3 -2.436957923552343e+00 -2.436957923526053e+00 2.62901e-11 7.49723e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 5.665155682791952e-01 5.665155682851228e-01 5.92759e-12 2.54349e-10 2 -2.671360246619251e-01 -2.671360246177039e-01 4.42212e-11 1.20896e-10 3 -1.795493686774375e-01 -1.795493687387143e-01 6.12768e-11 1.19027e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 1.761534773932843e+00 1.761534773945508e+00 1.26648e-11 2.25954e-10 2 3.607324169069567e+00 3.607324169019649e+00 4.99183e-11 1.35449e-10 3 4.081790073600536e+00 4.081790073605699e+00 5.16298e-12 5.00760e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.33168e-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 Pt | a0 = 3.7866940425337816 | (Configuration in file "config-CoPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 6.370684704512162e-01 6.370684704325142e-01 1.87019e-11 2.63686e-10 2 1.670123000329235e+00 1.670123000335983e+00 6.74749e-12 1.09293e-11 3 1.623568027842427e+00 1.623568027841540e+00 8.87068e-13 5.92249e-08 * ----------------------------------------------------------------------------------------------------- 2 Co 1 3.849376424447290e+00 3.849376424415892e+00 3.13984e-11 1.87133e-10 2 -6.416673837697822e+00 -6.416673837692297e+00 5.52447e-12 3.23152e-10 3 2.730893594922658e+00 2.730893594924043e+00 1.38467e-12 5.63940e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.711744919645730e+00 5.711744919632847e+00 1.28830e-11 1.05862e-09 2 1.591156404277578e+00 1.591156404234256e+00 4.33220e-11 1.16627e-10 3 -7.541266155030058e+00 -7.541266155022057e+00 8.00160e-12 1.60138e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -4.158150601276928e+00 -4.158150601288371e+00 1.14433e-11 2.98224e-10 2 6.040739224589219e+00 6.040739224579492e+00 9.72644e-12 1.06151e-10 3 6.049585906644621e+00 6.049585906623209e+00 2.14122e-11 1.37275e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 7.766640604275421e-02 7.766640603759542e-02 5.15879e-12 2.69282e-09 * 2 1.099762789408772e+00 1.099762789445514e+00 3.67417e-11 2.66986e-09 * 3 1.187163065135403e+00 1.187163065146234e+00 1.08304e-11 2.70439e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -9.602961197549398e-01 -9.602961197357224e-01 1.92174e-11 1.12803e-10 2 1.150944493870836e-01 1.150944493677196e-01 1.93640e-11 7.38660e-11 3 1.061577988777340e+00 1.061577988771990e+00 5.34972e-12 1.60798e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.122735722522158e+00 -1.122735722552117e+00 2.99589e-11 7.52369e-11 2 4.018352446645670e-01 4.018352446807168e-01 1.61497e-11 2.73425e-10 3 -3.053897614701868e-01 -3.053897614731603e-01 2.97351e-12 2.93157e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -5.289527762233056e+00 -5.289527762230207e+00 2.84928e-12 4.30393e-10 2 1.940419445521365e+00 1.940419445543183e+00 2.18174e-11 3.32956e-11 3 -2.565571128030585e+00 -2.565571128024394e+00 6.19105e-12 5.57430e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.584816471977939e+00 -1.584816471984140e+00 6.20171e-12 9.82017e-11 2 -7.403457404104193e-01 -7.403457404071005e-01 3.31879e-12 1.36261e-10 3 -7.431065935121588e-01 -7.431065935136191e-01 1.46028e-12 7.31952e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.600558387141769e+00 -1.600558387118016e+00 2.37534e-11 2.01221e-11 2 -4.841947212551776e-01 -4.841947212572602e-01 2.08261e-12 1.08904e-10 3 5.226192793609317e+00 5.226192793612108e+00 2.79066e-12 7.72893e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.083473510456892e+01 1.083473510438192e+01 1.87004e-10 1.46478e-10 2 -6.785717947773220e+00 -6.785717947700299e+00 7.29212e-11 1.82211e-10 3 -1.848711478537106e+00 -1.848711478599037e+00 6.19311e-11 5.64124e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.512617078201253e+00 -3.512617078218160e+00 1.69069e-11 7.19342e-09 * 2 1.727783115495150e+00 1.727783115500437e+00 5.28688e-12 1.37104e-10 3 -4.155195118010186e+00 -4.155195118012085e+00 1.89893e-12 6.92069e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 8.579900813885407e+00 8.579900813874769e+00 1.06386e-11 1.63912e-10 2 2.080773749692948e+00 2.080773749679906e+00 1.30425e-11 3.75851e-10 3 -5.312511654024001e+00 -5.312511654060881e+00 3.68798e-11 2.65269e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -5.238802236571033e+00 -5.238802236588834e+00 1.78018e-11 2.13811e-10 2 -6.396718170605456e+00 -6.396718170598059e+00 7.39675e-12 1.44682e-10 3 -2.032144151571370e+00 -2.032144151579365e+00 7.99449e-12 4.36175e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 -2.383461394071307e+00 -2.383461394060550e+00 1.07572e-11 4.26837e-10 2 2.638304005014828e+00 2.638304005049521e+00 3.46922e-11 4.89284e-10 3 -3.360028794775670e+00 -3.360028794770709e+00 4.96092e-12 1.93293e-09 * ----------------------------------------------------------------------------------------------------- 16 Pt 1 -3.670428296199189e+00 -3.670428296189216e+00 9.97247e-12 1.36146e-10 2 9.990961856983399e-02 9.990961852115871e-02 4.86753e-11 5.94124e-11 3 7.370972599406657e-01 7.370972599541441e-01 1.34784e-11 1.91631e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -3.113555918172011e+00 -3.113555918175357e+00 3.34666e-12 5.45212e-09 * 2 -3.802291390609684e+00 -3.802291390594192e+00 1.54912e-11 2.87702e-10 3 3.444654689953725e+00 3.444654689975890e+00 2.21649e-11 2.06337e-08 * ----------------------------------------------------------------------------------------------------- 18 Pt 1 -3.579044417566599e+00 -3.579044417531748e+00 3.48503e-11 2.81198e-10 2 -6.588499436745890e+00 -6.588499436822791e+00 7.69012e-11 7.79142e-10 3 -9.948218249828086e+00 -9.948218249800034e+00 2.80522e-11 6.74270e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.756713232016412e+00 -1.756713232008825e+00 7.58704e-12 1.09807e-10 2 -1.229013358797289e+00 -1.229013358785570e+00 1.17186e-11 1.12387e-09 3 6.506246783668770e-01 6.506246784024345e-01 3.55576e-11 1.66099e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.642933651053997e+00 1.642933651053666e+00 3.31291e-13 3.22453e-11 2 4.562093955888932e-01 4.562093955817533e-01 7.13990e-12 2.14862e-10 3 -5.261141288290810e-01 -5.261141288672549e-01 3.81739e-11 3.77939e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.853750114420241e-01 -1.853750114363934e-01 5.63069e-12 1.14144e-09 2 1.780512579783095e+00 1.780512579758844e+00 2.42510e-11 1.72582e-10 3 -3.998046187446473e-01 -3.998046187340942e-01 1.05532e-11 6.97949e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.096554984891556e-02 9.096554981320555e-02 3.57100e-11 2.00945e-10 2 -2.256791471162765e+00 -2.256791471154829e+00 7.93543e-12 6.22995e-11 3 3.511045465579596e+00 3.511045465532573e+00 4.70233e-11 2.13398e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.214550767159750e-01 -6.214550767018236e-01 1.41513e-11 5.39599e-11 2 1.346230680924108e+00 1.346230680915564e+00 8.54450e-12 6.25759e-11 3 -1.386187243010021e+00 -1.386187242987825e+00 2.21967e-11 2.28950e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 3.126029494891014e+00 3.126029494849434e+00 4.15801e-11 6.21262e-10 2 -2.122157864057475e+00 -2.122157864237706e+00 1.80231e-10 4.27991e-10 3 1.888943035882823e+00 1.888943035910936e+00 2.81140e-11 4.42392e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -3.706602400467876e+00 -3.706602400412175e+00 5.57012e-11 3.89054e-10 2 -2.632753818231323e+00 -2.632753818227513e+00 3.80984e-12 6.65228e-11 3 -6.539909993006955e+00 -6.539909993089416e+00 8.24611e-11 5.49080e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 9.209804019399017e-01 9.209804019003124e-01 3.95893e-11 5.28038e-10 2 5.359174151744213e+00 5.359174151732701e+00 1.15117e-11 3.59797e-10 3 4.354718278917662e+00 4.354718278886476e+00 3.11866e-11 2.78831e-09 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -5.572594809750630e+00 -5.572594809766276e+00 1.56462e-11 1.28410e-10 2 1.228181845949747e+01 1.228181845946240e+01 3.50724e-11 7.65509e-10 3 9.220943067878329e+00 9.220943067875535e+00 2.79421e-12 5.75247e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 6.974375443211955e+00 6.974375443228632e+00 1.66764e-11 1.31683e-10 2 -2.837967481499513e+00 -2.837967481492916e+00 6.59650e-12 5.97629e-11 3 2.163706180360708e+00 2.163706180348744e+00 1.19642e-11 2.87059e-12 ----------------------------------------------------------------------------------------------------- 29 Co 1 2.532016080144733e+00 2.532016080113255e+00 3.14775e-11 7.32041e-11 2 1.196772609117385e+00 1.196772609075288e+00 4.20968e-11 1.72498e-10 3 -3.733906300869541e+00 -3.733906300945780e+00 7.62390e-11 1.55229e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 3.360139500445102e+00 3.360139500444516e+00 5.86198e-13 8.05058e-11 2 2.217181263525966e-01 2.217181263139713e-01 3.86253e-11 3.42515e-10 3 6.741734481603738e+00 6.741734481621459e+00 1.77209e-11 1.06299e-09 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.600024367514099e+00 1.600024367507786e+00 6.31295e-12 8.43003e-09 * 2 1.420547605418034e+00 1.420547605423430e+00 5.39613e-12 3.84781e-12 3 -7.731010681155153e-01 -7.731010681314919e-01 1.59767e-11 6.00278e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.881221692009941e+00 -1.881221692016976e+00 7.03415e-12 2.02351e-10 2 -1.175759416530349e+00 -1.175759416530886e+00 5.37126e-13 2.14820e-10 3 5.787179219492796e-01 5.787179219558192e-01 6.53955e-12 8.29779e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 4.87193e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.37274e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.37274e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.