!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 Supported species : Cu Ta 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 = Cu | a0 = 3.61499977112 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.223821060866841e-01 3.223821060784292e-01 8.25490e-12 5.57413e-10 2 -6.275888252074313e-03 -6.275888295479665e-03 4.34054e-11 4.45743e-10 3 -4.278859841780179e-01 -4.278859840854296e-01 9.25883e-11 2.27305e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.087789693333780e-01 -5.087789693790731e-01 4.56951e-11 1.37912e-10 2 6.596931448841191e-01 6.596931450719340e-01 1.87815e-10 6.30752e-10 3 9.449155116497668e-01 9.449155117272912e-01 7.75243e-11 3.25814e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817530671113142e+00 1.817530671096698e+00 1.64440e-11 2.43443e-09 2 1.386754667862314e-01 1.386754668833546e-01 9.71232e-11 4.43338e-10 3 -1.143027325119619e+00 -1.143027325165762e+00 4.61426e-11 2.33445e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973931052411105e-01 4.973931051625692e-01 7.85413e-11 1.40452e-10 2 5.948554732476968e-01 5.948554731966949e-01 5.10020e-11 1.44175e-09 3 6.224445861881810e-01 6.224445861084950e-01 7.96860e-11 1.32364e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034049448007011e-01 -1.034049448027897e-01 2.08863e-12 5.38641e-10 2 2.554786366833593e-01 2.554786366674519e-01 1.59074e-11 1.41570e-09 3 3.559637767627568e-01 3.559637767528305e-01 9.92623e-12 2.85440e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556453962426694e-01 -9.556453962257739e-01 1.68955e-11 2.44556e-10 2 4.403374869531570e-01 4.403374868660418e-01 8.71152e-11 5.67012e-10 3 9.026863943689727e-01 9.026863942501062e-01 1.18866e-10 7.27006e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725517324757250e+00 1.725517324719625e+00 3.76252e-11 2.44865e-10 2 -2.822704471537840e+00 -2.822704471563894e+00 2.60547e-11 8.52753e-10 3 -3.570768005926996e+00 -3.570768005716318e+00 2.10678e-10 3.15270e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542162472525039e+00 -2.542162472388179e+00 1.36860e-10 1.01782e-09 2 -5.956009923322053e-01 -5.956009922093034e-01 1.22902e-10 2.93144e-10 3 -6.514549118075320e-01 -6.514549119930302e-01 1.85498e-10 1.04110e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.880203504310702e-02 8.880203481982879e-02 2.23278e-10 5.76505e-10 2 -2.611556538098838e+00 -2.611556537913599e+00 1.85238e-10 8.31283e-10 3 -2.334287535514095e+00 -2.334287535421808e+00 9.22875e-11 1.55611e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256333172004914e+00 -1.256333171830309e+00 1.74606e-10 1.41155e-09 2 1.352158064480943e+00 1.352158064488762e+00 7.81886e-12 6.41656e-10 3 -1.830728573345159e+00 -1.830728573070028e+00 2.75131e-10 1.97688e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648087982181277e-01 -3.648087982953644e-01 7.72367e-11 7.32943e-10 2 -2.150950244611929e+00 -2.150950244620963e+00 9.03366e-12 1.98145e-10 3 1.415273990917213e+00 1.415273990724051e+00 1.93162e-10 6.96871e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048641049335869e-01 2.048641048356048e-01 9.79821e-11 1.91677e-10 2 2.758543278780337e+00 2.758543278977314e+00 1.96978e-10 4.49551e-10 3 1.879542660497644e+00 1.879542660382663e+00 1.14981e-10 8.98543e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314621228795894e+00 -1.314621228736057e+00 5.98372e-11 5.33345e-10 2 -2.566348685617873e+00 -2.566348685707086e+00 8.92131e-11 6.88904e-10 3 -3.721288041173022e+00 -3.721288041158196e+00 1.48255e-11 1.33532e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.572992983727360e-01 2.572992982421208e-01 1.30615e-10 2.03440e-10 2 8.791049858514021e-01 8.791049858567598e-01 5.35771e-12 3.23474e-10 3 -2.173864126322547e-01 -2.173864126669108e-01 3.46561e-11 3.27703e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430531637320961e+00 3.430531637375803e+00 5.48419e-11 9.98663e-10 2 -5.118581087061835e-01 -5.118581087346330e-01 2.84495e-11 4.46943e-09 * 3 2.246993143450336e+00 2.246993143505666e+00 5.53304e-11 7.06357e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238701132894898e+00 1.238701132680070e+00 2.14828e-10 1.44588e-09 2 2.474619633250479e+00 2.474619633251228e+00 7.49623e-13 6.62449e-10 3 1.818738494722244e+00 1.818738494606567e+00 1.15677e-10 8.36499e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792274272636176e+00 -1.792274272674222e+00 3.80458e-11 3.50639e-10 2 -8.783978849951690e-01 -8.783978850075324e-01 1.23633e-11 5.11282e-10 3 7.573158686205294e-01 7.573158687227528e-01 1.02223e-10 8.42533e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081653126319422e+00 2.081653126137686e+00 1.81736e-10 3.38774e-10 2 1.800236863615644e+00 1.800236863575626e+00 4.00182e-11 6.49544e-10 3 3.795226150897681e-01 3.795226150808916e-01 8.87646e-12 7.60833e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326317126255734e-01 5.326317126528496e-01 2.72762e-11 7.73467e-10 2 6.380195126394073e-01 6.380195126045493e-01 3.48580e-11 8.74055e-10 3 -6.263042721157789e-01 -6.263042721113470e-01 4.43190e-12 2.46016e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059257923551405e-01 6.059257924515316e-01 9.63910e-11 6.16187e-10 2 6.105663370998419e-01 6.105663371914135e-01 9.15716e-11 3.71284e-10 3 -4.557975606526483e-01 -4.557975604461069e-01 2.06541e-10 5.35434e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.235941925351991e+00 -2.235941925338457e+00 1.35341e-11 2.91176e-10 2 2.653779940814787e-01 2.653779941216060e-01 4.01273e-11 3.58922e-10 3 2.093413941501077e+00 2.093413941538413e+00 3.73368e-11 3.22155e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.548717870000156e-01 6.548717869032777e-01 9.67378e-11 2.17216e-10 2 2.551489753802724e+00 2.551489753828171e+00 2.54472e-11 2.91368e-10 3 2.438465318035030e+00 2.438465318049529e+00 1.44991e-11 9.40456e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535723876026489e-01 -7.535723876413588e-01 3.87099e-11 1.65020e-10 2 6.657606575920841e-01 6.657606575521551e-01 3.99291e-11 7.62406e-09 * 3 -5.750175470855086e-01 -5.750175471092548e-01 2.37462e-11 6.14389e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.245732570434103e-03 6.245732519527833e-03 5.09063e-11 3.26244e-10 2 -3.177668385423410e-02 -3.177668378912217e-02 6.51119e-11 3.78660e-10 3 -1.127454589113666e+00 -1.127454589233865e+00 1.20199e-10 1.15386e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387151892823421e-01 -7.387151894033961e-01 1.21054e-10 6.65640e-10 2 -1.064154997481794e+00 -1.064154997479027e+00 2.76690e-12 9.05158e-10 3 6.796225324871187e-01 6.796225324811010e-01 6.01763e-12 5.57786e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153171435667616e+00 -1.153171435678638e+00 1.10214e-11 2.68459e-10 2 1.976452088885952e+00 1.976452088855551e+00 3.04006e-11 6.35316e-10 3 -2.530926351784077e+00 -2.530926351731723e+00 5.23541e-11 4.50977e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537070558153678e+00 1.537070558211054e+00 5.73765e-11 8.34129e-10 2 -4.783781447521582e+00 -4.783781447371835e+00 1.49747e-10 1.26078e-10 3 1.351698462297061e+00 1.351698462425208e+00 1.28147e-10 9.49064e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643591426496628e+00 -1.643591426368171e+00 1.28457e-10 3.40630e-10 2 1.596686372287369e+00 1.596686372314503e+00 2.71332e-11 3.58779e-10 3 -1.845064264218157e-01 -1.845064265812013e-01 1.59386e-10 3.96426e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687322871783876e-01 -4.687322871599663e-01 1.84212e-11 1.06558e-09 2 -1.152142251324802e+00 -1.152142251217717e+00 1.07085e-10 2.85571e-09 * 3 9.269901565106178e-01 9.269901563723280e-01 1.38290e-10 9.44873e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482855142563041e-01 -6.482855142065582e-01 4.97459e-11 3.42727e-10 2 4.544688573013603e-02 4.544688572362168e-02 6.51435e-12 2.06766e-10 3 -7.089812440679613e-01 -7.089812438461173e-01 2.21844e-10 8.54994e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056481023439764e-01 3.056481023040475e-01 3.99289e-11 2.86072e-10 2 -1.409530032391389e+00 -1.409530032268872e+00 1.22517e-10 1.44779e-09 3 1.798782519930261e-01 1.798782520627531e-01 6.97270e-11 3.05865e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.172971193261105e+00 1.172971193212150e+00 4.89544e-11 4.26584e-10 2 8.815755900735536e-01 8.815755900659578e-01 7.59581e-12 4.03070e-10 3 1.112349075846810e+00 1.112349075814873e+00 3.19371e-11 1.24837e-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 dicontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 8.15057e-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 = Ta | a0 = 4.24564933777 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -4.509233725111707e-01 -4.509233724526989e-01 5.84717e-11 1.77655e-10 2 5.198438380737244e-02 5.198438372041674e-02 8.69557e-11 1.57379e-09 3 -1.168005768591792e+00 -1.168005768656279e+00 6.44871e-11 5.16766e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.057655440153984e+00 -1.057655440171906e+00 1.79217e-11 8.25730e-10 2 8.412216950587345e-01 8.412216948994546e-01 1.59280e-10 1.33673e-09 3 1.320756213463743e+00 1.320756213455542e+00 8.20144e-12 6.58928e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.487862847182611e+00 1.487862847121960e+00 6.06506e-11 3.49737e-10 2 1.143700615975384e+00 1.143700616037832e+00 6.24489e-11 1.06123e-09 3 1.783415753939179e+00 1.783415753944250e+00 5.07128e-12 8.44965e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.367253011778058e+00 1.367253011835149e+00 5.70910e-11 8.45980e-10 2 5.671617353852241e-01 5.671617354588750e-01 7.36510e-11 3.03110e-10 3 7.154110579903148e-01 7.154110579374888e-01 5.28260e-11 2.46657e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -7.173850623269412e-01 -7.173850623329634e-01 6.02218e-12 1.40019e-10 2 6.545096486253233e-01 6.545096486532903e-01 2.79670e-11 6.50542e-10 3 1.304532870039188e+00 1.304532870099683e+00 6.04949e-11 1.43334e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -8.685526783021629e-01 -8.685526780008322e-01 3.01331e-10 2.51863e-09 2 4.710826088439455e-01 4.710826088689583e-01 2.50128e-11 5.26963e-10 3 3.353848867361787e-01 3.353848866596234e-01 7.65553e-11 1.00941e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -4.609976539569006e-01 -4.609976538045523e-01 1.52348e-10 2.81057e-09 2 8.690094093380059e-01 8.690094090353560e-01 3.02650e-10 9.66421e-10 3 5.724404979079075e-01 5.724404978749362e-01 3.29713e-11 4.00619e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -1.338744365939417e+00 -1.338744365458292e+00 4.81125e-10 2.00213e-09 2 2.230920318703562e+00 2.230920318823557e+00 1.19995e-10 1.15508e-09 3 -2.265666220679795e+00 -2.265666220414500e+00 2.65295e-10 1.54934e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.393778124967587e+00 1.393778124971187e+00 3.60001e-12 6.30352e-10 2 -6.997602913408851e-01 -6.997602912673452e-01 7.35400e-11 1.04995e-09 3 1.334085020325451e+00 1.334085020344324e+00 1.88738e-11 5.64160e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.187586565645478e+00 1.187586565677261e+00 3.17828e-11 9.40039e-11 2 -1.075840689043039e+00 -1.075840689145205e+00 1.02166e-10 2.80004e-09 3 9.659735737098775e-01 9.659735736614893e-01 4.83882e-11 2.94607e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.783171081425967e+00 1.783171081434223e+00 8.25673e-12 4.47479e-10 2 -1.277510205378884e+00 -1.277510205454274e+00 7.53899e-11 4.88081e-10 3 -5.521938961701225e-01 -5.521938959350160e-01 2.35106e-10 1.58740e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 2.914445374508640e-01 2.914445374156452e-01 3.52188e-11 2.97050e-10 2 -7.362510553016756e-01 -7.362510552117294e-01 8.99462e-11 6.50503e-10 3 1.187003439831170e+00 1.187003439914171e+00 8.30003e-11 2.67680e-09 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -4.071109551749079e-01 -4.071109551915130e-01 1.66051e-11 8.52555e-10 2 7.239912054202965e-01 7.239912055139572e-01 9.36607e-11 2.11888e-10 3 4.471985601121654e-01 4.471985600124675e-01 9.96979e-11 6.89263e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -7.615926205534028e-01 -7.615926204617157e-01 9.16871e-11 1.26401e-09 2 -1.604350928472738e+00 -1.604350928505357e+00 3.26195e-11 2.00937e-10 3 9.405339973194737e-01 9.405339973247160e-01 5.24225e-12 8.89744e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 5.535394809252504e-01 5.535394809931544e-01 6.79040e-11 4.98856e-10 2 8.011907068354505e-01 8.011907068569152e-01 2.14647e-11 3.11836e-09 3 1.229911384048868e+00 1.229911384156760e+00 1.07892e-10 1.65795e-09 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -1.497032383392155e+00 -1.497032383423272e+00 3.11162e-11 4.01716e-10 2 -1.109731605866315e+00 -1.109731605826639e+00 3.96763e-11 8.25623e-10 3 5.347575738679196e-01 5.347575739278709e-01 5.99514e-11 3.04747e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.223587803420141e+00 1.223587803449561e+00 2.94200e-11 7.14093e-10 2 1.139677896806963e+00 1.139677896792253e+00 1.47109e-11 1.40040e-09 3 -4.213311627413149e-01 -4.213311626821545e-01 5.91604e-11 3.36361e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.516340037912612e+00 1.516340037959758e+00 4.71461e-11 4.36999e-10 2 -9.257271405702231e-01 -9.257271406597155e-01 8.94924e-11 9.08473e-09 * 3 -1.299750697834981e+00 -1.299750697798246e+00 3.67357e-11 1.60432e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -6.235821326100225e-01 -6.235821327034141e-01 9.33916e-11 8.40473e-10 2 4.718003488117078e-01 4.718003488423110e-01 3.06031e-11 2.13909e-10 3 -1.440370361466743e+00 -1.440370361448662e+00 1.80811e-11 9.54465e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 9.110057773251350e-01 9.110057771037461e-01 2.21389e-10 9.80259e-10 2 1.128022522972495e-01 1.128022523377243e-01 4.04748e-11 2.65220e-10 3 -5.073025924673488e-01 -5.073025924475885e-01 1.97603e-11 3.69746e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.560217745063946e+00 -1.560217745107505e+00 4.35587e-11 2.31070e-09 2 -2.567769504709633e+00 -2.567769505243632e+00 5.33999e-10 8.58029e-10 3 1.844069753832080e+00 1.844069753312169e+00 5.19911e-10 1.60210e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 2.490120977910444e+00 2.490120977646275e+00 2.64169e-10 9.36587e-10 2 -1.827357871638390e+00 -1.827357871957787e+00 3.19397e-10 3.97507e-09 3 -1.608158623097935e+00 -1.608158622933720e+00 1.64216e-10 2.56233e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.803533132484855e+00 -1.803533132525892e+00 4.10370e-11 7.33848e-09 * 2 1.456499193856851e+00 1.456499193581223e+00 2.75628e-10 3.03275e-09 3 -1.700541763002580e+00 -1.700541764847833e+00 1.84525e-09 2.89358e-09 ----------------------------------------------------------------------------------------------------- 24 Ta 1 1.252208823098439e-01 1.252208819529128e-01 3.56931e-10 2.89537e-09 2 1.260706891086648e+00 1.260706891088266e+00 1.61871e-12 6.39652e-09 * 3 7.860396452067995e-01 7.860396453950572e-01 1.88258e-10 6.10630e-09 * ----------------------------------------------------------------------------------------------------- 25 Ta 1 8.586433676526898e-01 8.586433678481523e-01 1.95463e-10 1.31980e-08 * 2 5.976946930983280e-01 5.976946930903352e-01 7.99283e-12 5.87558e-10 3 4.319761845865331e-01 4.319761848561928e-01 2.69660e-10 2.83186e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 4.652430183411979e-01 4.652430182079845e-01 1.33213e-10 1.41692e-09 2 -9.458001622347421e-01 -9.458001622286920e-01 6.05005e-12 8.19357e-11 3 -4.067450299069309e+00 -4.067450299594093e+00 5.24784e-10 8.47589e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -2.312836059407259e+00 -2.312836059227436e+00 1.79823e-10 1.25069e-09 2 -1.897336105324266e+00 -1.897336105187324e+00 1.36942e-10 9.07991e-10 3 -7.957324893021118e-01 -7.957324893408234e-01 3.87116e-11 6.32226e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -8.617777952188894e-01 -8.617777951211715e-01 9.77179e-11 1.87744e-09 2 -9.340527380861798e-01 -9.340527380383057e-01 4.78741e-11 7.95256e-10 3 7.841024857844022e-01 7.841024856444272e-01 1.39975e-10 8.93112e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -2.605396142135346e+00 -2.605396142154437e+00 1.90914e-11 1.73405e-09 2 1.291610868760956e+00 1.291610868492814e+00 2.68142e-10 8.28105e-09 * 3 -2.075904973435677e+00 -2.075904973288361e+00 1.47316e-10 1.13420e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.452014601272164e+00 -1.452014601167264e+00 1.04900e-10 3.13276e-10 2 -9.174224510911997e-01 -9.174224508252022e-01 2.65997e-10 1.09191e-09 3 -7.391478985481335e-01 -7.391478984426262e-01 1.05507e-10 3.03859e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 1.537734261663251e-01 1.537734267601628e-01 5.93838e-10 1.38835e-09 2 6.482466338605897e-01 6.482466345196068e-01 6.59017e-10 8.83487e-09 * 3 1.442446808007370e+00 1.442446807835069e+00 1.72300e-10 1.82415e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 2.970781200089323e+00 2.970781199958346e+00 1.30977e-10 8.04184e-10 2 1.185099642485579e+00 1.185099642527418e+00 4.18390e-11 5.84377e-10 3 6.815170396992223e-01 6.815170398425107e-01 1.43288e-10 7.78398e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 3.86177e-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 = Cu Ta | a0 = 3.83023729479 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.107850740771660e+00 1.107850740901247e+00 1.29587e-10 3.27684e-09 2 -6.878631037270477e-01 -6.878631038325321e-01 1.05484e-10 1.13106e-09 3 -7.489343423307622e-01 -7.489343423620264e-01 3.12642e-11 1.70707e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 1.651943596614801e+00 1.651943596548987e+00 6.58136e-11 1.00362e-09 2 -2.758772048484606e+00 -2.758772048365714e+00 1.18892e-10 7.20795e-10 3 -1.014710822134216e+00 -1.014710822035460e+00 9.87561e-11 7.38045e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -2.791449075652266e+00 -2.791449075703010e+00 5.07439e-11 7.30767e-10 2 -3.906015604299578e+00 -3.906015604267196e+00 3.23812e-11 5.20697e-10 3 -3.202070649862708e+00 -3.202070650023501e+00 1.60793e-10 5.99222e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -2.680102351540061e+00 -2.680102351543955e+00 3.89333e-12 1.16249e-09 2 -5.637830418754161e-01 -5.637830420571084e-01 1.81692e-10 5.79136e-09 * 3 1.347718806745400e+00 1.347718806765994e+00 2.05944e-11 5.86629e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.010590318413986e+00 1.010590318436667e+00 2.26814e-11 1.55183e-09 2 -2.446686915083406e+00 -2.446686915166198e+00 8.27924e-11 1.27329e-09 3 -2.755264095860165e+00 -2.755264095900391e+00 4.02265e-11 6.00370e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 6.909841853061858e-01 6.909841852995238e-01 6.66200e-12 1.96440e-10 2 5.210609001800411e-01 5.210609001282294e-01 5.18118e-11 5.25657e-10 3 7.551313618118780e-01 7.551313619069426e-01 9.50646e-11 3.38111e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.679492596931866e+00 -1.679492596937095e+00 5.22893e-12 1.82731e-10 2 -7.590363534914923e+00 -7.590363534605815e+00 3.09108e-10 9.24048e-10 3 -8.767723811954291e+00 -8.767723812094918e+00 1.40627e-10 8.62405e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 4.763217589797883e+00 4.763217589773509e+00 2.43734e-11 1.97628e-10 2 1.816786990635881e+00 1.816786990650635e+00 1.47535e-11 5.97379e-10 3 -2.009083440176350e+00 -2.009083440280919e+00 1.04570e-10 3.85374e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -1.922144099588867e+00 -1.922144099724778e+00 1.35911e-10 1.55227e-09 2 3.760323774327192e+00 3.760323774555402e+00 2.28209e-10 3.40935e-10 3 -4.882307428289130e+00 -4.882307428293883e+00 4.75264e-12 5.49329e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 5.769176544399301e-01 5.769176544349867e-01 4.94349e-12 9.58604e-11 2 7.577581016012644e-01 7.577581014831748e-01 1.18090e-10 5.80450e-10 3 -1.334777459634757e+00 -1.334777459565127e+00 6.96299e-11 1.58713e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -5.559237610774270e+00 -5.559237610750581e+00 2.36886e-11 5.60297e-09 * 2 -2.937969629152851e+00 -2.937969629150041e+00 2.80975e-12 1.43196e-10 3 -5.154437608692277e+00 -5.154437608648107e+00 4.41700e-11 1.44233e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.684634538869250e-01 -8.684634538345627e-01 5.23623e-11 3.87716e-10 2 1.482411872051426e+00 1.482411872064276e+00 1.28495e-11 1.70980e-09 3 2.191864181727211e+00 2.191864181786091e+00 5.88800e-11 1.33880e-09 ----------------------------------------------------------------------------------------------------- 13 Ta 1 4.503040449119747e-01 4.503040449486199e-01 3.66452e-11 1.98986e-09 2 -2.307909875258099e+00 -2.307909875421581e+00 1.63482e-10 2.67499e-10 3 -5.691891449171270e+00 -5.691891449148835e+00 2.24354e-11 1.36349e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -4.077554881677121e-01 -4.077554880318845e-01 1.35828e-10 3.81719e-09 2 1.355472515805817e+00 1.355472515788907e+00 1.69103e-11 6.63789e-10 3 -1.275544102281779e+00 -1.275544102257264e+00 2.45151e-11 5.84690e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 1.286496821354968e+00 1.286496821547789e+00 1.92822e-10 5.90526e-10 2 -2.843201137073319e+00 -2.843201137019003e+00 5.43166e-11 8.09216e-10 3 3.479489089476196e+00 3.479489089358918e+00 1.17279e-10 8.00415e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 3.060636934681531e+00 3.060636934690485e+00 8.95461e-12 8.44766e-10 2 7.256127421055409e+00 7.256127420892239e+00 1.63169e-10 4.67335e-09 * 3 2.625076343950961e+00 2.625076343916209e+00 3.47518e-11 3.09900e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.335792613138274e+00 -1.335792612824012e+00 3.14262e-10 4.41609e-10 2 -4.162476389307175e+00 -4.162476389368824e+00 6.16494e-11 4.76293e-10 3 3.006487658183015e+00 3.006487658304915e+00 1.21901e-10 7.66256e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -2.516381837797517e+00 -2.516381838287187e+00 4.89670e-10 7.94594e-10 2 3.752523038462801e+00 3.752523038370767e+00 9.20344e-11 8.15958e-10 3 7.474730978670121e+00 7.474730978460968e+00 2.09153e-10 3.67674e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.855246631579112e-01 1.855246630304470e-01 1.27464e-10 1.01229e-09 2 2.139342271179963e-01 2.139342271600139e-01 4.20176e-11 2.11502e-10 3 -6.488349687053774e-02 -6.488349693923125e-02 6.86935e-11 9.05633e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 9.876140855083193e-02 9.876140850739624e-02 4.34357e-11 1.12705e-09 2 -8.639373242567414e-02 -8.639373243459947e-02 8.92533e-12 2.47973e-10 3 -9.606243094618772e-01 -9.606243094696940e-01 7.81686e-12 6.28615e-09 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 3.289940188505901e+00 3.289940188571136e+00 6.52349e-11 2.84037e-10 2 -1.668247728453896e+00 -1.668247728464558e+00 1.06612e-11 2.86387e-10 3 1.298639071165926e+00 1.298639071127059e+00 3.88667e-11 9.55115e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 2.032665621056652e-01 2.032665618792282e-01 2.26437e-10 1.07515e-09 2 9.405825462362227e+00 9.405825462415885e+00 5.36584e-11 2.83646e-09 3 6.877943238999594e+00 6.877943238955107e+00 4.44880e-11 5.31749e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 2.997407511671900e-01 2.997407510979789e-01 6.92111e-11 3.11542e-10 2 -1.525481404336146e+00 -1.525481404168632e+00 1.67514e-10 1.21934e-09 3 1.271060633073682e-01 1.271060631926515e-01 1.14717e-10 6.84283e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -3.277569019348737e+00 -3.277569019243205e+00 1.05531e-10 1.21741e-09 2 -3.848062063221479e+00 -3.848062063233765e+00 1.22857e-11 5.64444e-09 * 3 1.155584329081148e+00 1.155584329386127e+00 3.04980e-10 3.17868e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.669135728332589e+00 -2.669135728270080e+00 6.25091e-11 7.60678e-10 2 1.767956081780950e+00 1.767956081674204e+00 1.06746e-10 2.74883e-09 3 4.169496733651313e+00 4.169496733564866e+00 8.64464e-11 2.21982e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -8.664608706863981e-01 -8.664608705609780e-01 1.25420e-10 9.07979e-11 2 4.986382204894621e-01 4.986382205075292e-01 1.80670e-11 1.48184e-10 3 1.826814281456643e+00 1.826814281291310e+00 1.65334e-10 5.68775e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.597186149572864e+00 -1.597186149833795e+00 2.60931e-10 6.99665e-10 2 2.847273269455588e+00 2.847273269452915e+00 2.67208e-12 3.50035e-10 3 2.981959630443782e-01 2.981959630297927e-01 1.45855e-11 6.20673e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 1.070921014315753e+00 1.070921014335274e+00 1.95208e-11 1.88374e-10 2 -9.606348471223061e-01 -9.606348470224189e-01 9.98872e-11 5.64324e-11 3 -1.219965431126573e+00 -1.219965431104236e+00 2.23375e-11 1.30697e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 7.095490688935871e+00 7.095490688754899e+00 1.80972e-10 8.18857e-10 2 1.002050304998138e+00 1.002050305050984e+00 5.28468e-11 7.10041e-10 3 4.720115669202381e+00 4.720115669211046e+00 8.66507e-12 1.25754e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.205893274626175e-01 -3.205893274671438e-01 4.52632e-12 5.14526e-10 2 1.209071992428809e+00 1.209071992345785e+00 8.30238e-11 1.95402e-10 3 -1.916912086177144e+00 -1.916912086169741e+00 7.40319e-12 2.77737e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 2.063098345546673e+00 2.063098345549034e+00 2.36078e-12 2.58882e-09 2 1.682160214684586e+00 1.682160214568726e+00 1.15860e-10 8.67980e-10 3 5.361430452689252e-01 5.361430452796280e-01 1.07028e-11 1.48414e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -4.139252856977523e-01 -4.139252858317770e-01 1.34025e-10 4.03058e-10 2 -1.035513332701669e+00 -1.035513332773826e+00 7.21567e-11 3.68850e-09 3 -8.914062817186220e-01 -8.914062817090848e-01 9.53726e-12 4.09898e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.11399e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.15057e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.15057e-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.