!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 Supported species : Co Ni 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 = 2.098398208618164 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -6.712115519177253e+01 -6.712115519195319e+01 1.80663e-10 2.16843e-09 2 -2.413092067788862e+02 -2.413092067789356e+02 4.93685e-11 1.27332e-08 3 -1.832379937285338e+02 -1.832379937282150e+02 3.18778e-10 5.19796e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 -7.338063721159460e+01 -7.338063721163033e+01 3.57261e-11 1.06509e-09 2 6.106102795359112e+01 6.106102795363170e+01 4.05791e-11 4.77818e-09 3 -1.744186594562959e+02 -1.744186594544230e+02 1.87291e-09 2.37435e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.206199743466776e+01 5.206199743506460e+01 3.96845e-10 6.95949e-09 2 -1.410340812793167e+02 -1.410340812786161e+02 7.00624e-10 9.89667e-09 3 -5.111164860261386e+01 -5.111164860257343e+01 4.04299e-11 1.04892e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.275993570091097e+02 -1.275993570085217e+02 5.87917e-10 9.77167e-10 2 1.728250813465382e+02 1.728250813472919e+02 7.53687e-10 1.12200e-08 3 1.302857071283193e+02 1.302857071286539e+02 3.34637e-10 2.30020e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 4.775053029513262e+01 4.775053029430093e+01 8.31690e-10 5.99546e-09 2 -2.247459888522257e+02 -2.247459888522265e+02 7.95808e-13 4.25780e-09 3 -7.649394077357098e+01 -7.649394077358288e+01 1.18945e-11 4.16954e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.257325301048092e+02 1.257325301059706e+02 1.16137e-09 1.13098e-08 2 6.231289586004291e+00 6.231289585770503e+00 2.33788e-10 6.46177e-09 3 -1.499719082097820e+02 -1.499719082088749e+02 9.07107e-10 1.42304e-08 ----------------------------------------------------------------------------------------------------- 7 Co 1 6.386063283913443e+01 6.386063283852251e+01 6.11927e-10 5.94299e-08 * 2 -3.726121372132124e+02 -3.726121372143851e+02 1.17274e-09 5.96189e-08 * 3 -3.030278131489705e+02 -3.030278131482352e+02 7.35270e-10 1.92932e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.732194877771649e+02 -2.732194877818342e+02 4.66929e-09 7.96240e-09 2 -2.761945867828084e+02 -2.761945867814738e+02 1.33451e-09 5.28928e-09 3 3.113810473063701e+01 3.113810473067320e+01 3.61879e-11 2.62795e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.985528667497675e+02 -1.985528667507620e+02 9.94504e-10 1.15359e-08 2 4.623718944727340e+00 4.623718944671673e+00 5.56675e-11 2.51096e-09 3 -2.326046474163390e+02 -2.326046474105835e+02 5.75551e-09 9.19565e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -9.199516313075509e+01 -9.199516312965173e+01 1.10336e-09 4.52150e-09 2 3.045611380947849e+02 3.045611380933086e+02 1.47628e-09 2.78908e-09 3 -2.735273310030932e+02 -2.735273310023196e+02 7.73582e-10 4.64416e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.112358620566998e+02 -1.112358620570711e+02 3.71273e-10 2.65591e-08 2 -1.961928353705866e+02 -1.961928353693418e+02 1.24487e-09 5.49804e-09 3 1.608309044203152e+02 1.608309044209514e+02 6.36248e-10 4.70225e-08 * ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.385940948456716e+02 -1.385940948437624e+02 1.90920e-09 5.12230e-09 2 1.493162287527704e+02 1.493162287520786e+02 6.91841e-10 1.62029e-08 3 -3.353927413747586e+01 -3.353927413803251e+01 5.56653e-10 7.09147e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -2.177729147953547e+01 -2.177729147782089e+01 1.71459e-09 8.81331e-09 2 -3.700299782478429e+01 -3.700299782288572e+01 1.89857e-09 4.11370e-09 3 -5.569209460773279e+02 -5.569209460785561e+02 1.22816e-09 2.72461e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 1.282063677897791e+02 1.282063677877509e+02 2.02814e-09 1.36007e-08 2 1.235455379965631e+02 1.235455379967273e+02 1.64206e-10 2.00225e-09 3 -1.024724613400545e+02 -1.024724613394380e+02 6.16467e-10 3.85683e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.643611145540922e+02 5.643611145563526e+02 2.26044e-09 1.64084e-08 2 6.282140318890141e+01 6.282140318942745e+01 5.26036e-10 3.17420e-09 3 1.080594364667222e+02 1.080594364669497e+02 2.27473e-10 4.71564e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 5.669244865971189e+01 5.669244865864505e+01 1.06684e-09 8.50138e-09 2 3.647076660563812e+02 3.647076660600503e+02 3.66907e-09 4.85807e-09 3 1.772651321752577e+02 1.772651321754542e+02 1.96508e-10 6.41282e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.296010124961763e+02 -2.296010124954595e+02 7.16767e-10 3.59373e-09 2 -1.144888544025825e+02 -1.144888544035842e+02 1.00171e-09 2.21213e-09 3 -1.966362693935929e+01 -1.966362693940562e+01 4.63345e-11 4.52733e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 7.783569971064006e+01 7.783569971052843e+01 1.11626e-10 1.99923e-09 2 1.551804397385663e+02 1.551804397386614e+02 9.50422e-11 5.89981e-09 3 -6.721223589811052e+01 -6.721223589839819e+01 2.87670e-10 4.23685e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 5.526205127863257e+01 5.526205127875601e+01 1.23443e-10 2.89669e-08 2 -2.051396743042166e+02 -2.051396743071245e+02 2.90785e-09 6.28430e-09 3 1.475531436179094e+02 1.475531436173333e+02 5.76080e-10 8.32259e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.366624518380224e+02 -1.366624518372865e+02 7.35866e-10 1.75985e-08 2 6.291148209320132e+01 6.291148209330956e+01 1.08237e-10 1.53116e-09 3 1.395035352527868e+02 1.395035352513998e+02 1.38701e-09 1.12275e-08 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.354762938180770e+02 -1.354762938187137e+02 6.36703e-10 1.88493e-09 2 -1.556535892506628e+02 -1.556535892491164e+02 1.54637e-09 7.17876e-09 3 9.359559365060714e+01 9.359559364849902e+01 2.10812e-09 6.85714e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 3.107078769828523e+02 3.107078769780556e+02 4.79668e-09 1.47933e-08 2 2.504241664173249e+02 2.504241664195177e+02 2.19285e-09 9.25311e-09 3 2.838469320586836e+02 2.838469320573732e+02 1.31047e-09 8.69509e-08 * ----------------------------------------------------------------------------------------------------- 23 Co 1 8.222615461196122e+01 8.222615461235726e+01 3.96042e-10 3.43491e-09 2 -4.330056061855046e+01 -4.330056061888319e+01 3.32726e-10 3.33324e-08 3 1.078395797962898e+02 1.078395797970266e+02 7.36890e-10 8.13657e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 3.100720590778843e+01 3.100720590689619e+01 8.92239e-10 1.04848e-08 2 2.348353785510866e+01 2.348353785574299e+01 6.34337e-10 2.14831e-08 3 1.167603974153322e+02 1.167603974086616e+02 6.67058e-09 4.78586e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.901831500601153e+02 -1.901831500591599e+02 9.55339e-10 7.87341e-09 2 -1.524821774269884e+02 -1.524821774260087e+02 9.79725e-10 1.42977e-08 3 -9.898488320967721e+01 -9.898488321163758e+01 1.96037e-09 2.35974e-08 ----------------------------------------------------------------------------------------------------- 26 Co 1 -4.553023074643226e+01 -4.553023074630127e+01 1.30989e-10 1.90229e-08 2 2.806241776182170e+02 2.806241776193929e+02 1.17586e-09 9.95163e-09 3 -1.058711361761654e+02 -1.058711361803445e+02 4.17904e-09 1.26546e-08 ----------------------------------------------------------------------------------------------------- 27 Co 1 2.187478404135708e+02 2.187478404137277e+02 1.56888e-10 5.15044e-09 2 -3.973766413742946e+02 -3.973766413745291e+02 2.34422e-10 8.37377e-09 3 2.446587450382016e+02 2.446587450415311e+02 3.32952e-09 2.46011e-08 ----------------------------------------------------------------------------------------------------- 28 Co 1 -4.163010207386665e+02 -4.163010207384613e+02 2.05148e-10 2.80028e-09 2 3.755682183178077e+02 3.755682183177581e+02 4.96811e-11 1.17266e-08 3 1.444864963191118e+02 1.444864963191469e+02 3.50724e-11 5.58583e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -7.654362086880261e+01 -7.654362086844469e+01 3.57915e-10 1.49620e-08 2 -1.434026563064473e+02 -1.434026563035336e+02 2.91377e-09 4.55591e-09 3 8.158159450015253e+01 8.158159449990397e+01 2.48562e-10 3.22725e-08 ----------------------------------------------------------------------------------------------------- 30 Co 1 1.625415486434213e+02 1.625415486428855e+02 5.35778e-10 2.26007e-09 2 1.762590936727726e+02 1.762590936782721e+02 5.49952e-09 4.49779e-09 3 7.142313366686777e+01 7.142313366712447e+01 2.56705e-10 3.02640e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.304534740346267e+02 2.304534740346478e+02 2.11458e-11 8.05033e-08 * 2 -6.486215529345948e+01 -6.486215529327912e+01 1.80364e-10 4.37039e-09 3 1.586418287720836e+02 1.586418287720622e+02 2.13731e-11 1.40561e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.263262227575428e+02 1.263262227573869e+02 1.55936e-10 1.42929e-09 2 1.916539354457628e+02 1.916539354507110e+02 4.94825e-09 7.14830e-08 * 3 2.315882411080920e+02 2.315882411097983e+02 1.70633e-09 8.81758e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 7.87327e-11 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 = Ni | a0 = 3.5200138092041016 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.185762837620432e-01 1.185762838197938e-01 5.77506e-11 7.36507e-09 * 2 8.470144938424639e-01 8.470144938491275e-01 6.66367e-12 6.74748e-10 3 5.173734452049369e-02 5.173734446196910e-02 5.85246e-11 6.39273e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.874641415049043e-01 -7.874641415593379e-01 5.44336e-11 8.88162e-10 2 -1.121855129251221e+00 -1.121855129257674e+00 6.45328e-12 4.12255e-10 3 -2.774431580802673e+00 -2.774431580835908e+00 3.32352e-11 7.25956e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.480094123052562e-01 7.480094122441845e-01 6.10717e-11 3.58151e-10 2 7.885248527057978e-01 7.885248527485615e-01 4.27638e-11 2.45788e-10 3 8.606181833946432e-01 8.606181833891901e-01 5.45319e-12 4.23143e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.409584211616949e+00 -2.409584211736582e+00 1.19633e-10 8.02687e-10 2 -1.842846127939312e+00 -1.842846127845858e+00 9.34539e-11 1.66813e-09 3 6.521319589260125e-01 6.521319588320800e-01 9.39325e-11 1.88295e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.119332905840505e+00 -1.119332905870253e+00 2.97482e-11 1.31518e-10 2 -1.554669056625227e+00 -1.554669056502597e+00 1.22630e-10 2.68081e-10 3 -1.448511073557660e+00 -1.448511073596206e+00 3.85458e-11 3.89530e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -4.012211364588798e-01 -4.012211361669935e-01 2.91886e-10 8.06631e-10 2 9.975225921892061e-01 9.975225922066343e-01 1.74282e-11 6.90936e-10 3 8.238790084013091e-01 8.238790083952112e-01 6.09790e-12 9.67524e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.390912119881450e-01 -1.390912119448242e-01 4.33208e-11 4.18228e-10 2 1.021445117890558e+00 1.021445117987690e+00 9.71319e-11 8.69739e-10 3 1.372791264253421e+00 1.372791264386055e+00 1.32635e-10 8.80334e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.680638686663882e+00 1.680638686475957e+00 1.87925e-10 4.33268e-09 * 2 1.029471458156256e+00 1.029471458089010e+00 6.72462e-11 3.98521e-10 3 3.133487868222236e+00 3.133487868245723e+00 2.34861e-11 3.44011e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.732587234033877e-01 -2.732587233976296e-01 5.75812e-12 1.03548e-10 2 -6.022376793514911e-01 -6.022376793857843e-01 3.42932e-11 3.47813e-10 3 1.163026243333939e-01 1.163026243186566e-01 1.47373e-11 4.27120e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.201594474844438e+00 -1.201594474911271e+00 6.68334e-11 1.82405e-09 2 2.269899922818012e+00 2.269899922855193e+00 3.71805e-11 4.34429e-10 3 -3.533412999410222e-01 -3.533412999016224e-01 3.93998e-11 1.83374e-08 * ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.335496589386218e+00 2.335496589340255e+00 4.59628e-11 5.89483e-10 2 1.366161256679425e+00 1.366161256648043e+00 3.13820e-11 2.62361e-10 3 2.270257847892894e+00 2.270257848047514e+00 1.54620e-10 3.95261e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.078216128900207e+00 -1.078216128869186e+00 3.10210e-11 6.31508e-10 2 2.480414734099712e+00 2.480414734260315e+00 1.60603e-10 2.04261e-10 3 -2.755417122954093e+00 -2.755417123028925e+00 7.48317e-11 9.89060e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.760892936473176e+00 2.760892936480126e+00 6.95044e-12 6.95997e-10 2 -1.963298101179737e+00 -1.963298101199368e+00 1.96305e-11 2.25756e-09 3 -3.769079230471352e-01 -3.769079230060151e-01 4.11201e-11 8.71159e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.453912292159487e-02 -2.453912296764874e-02 4.60539e-11 1.25388e-11 2 -6.653473566997661e-01 -6.653473567665890e-01 6.68229e-11 5.48753e-10 3 -1.814469600723266e-01 -1.814469600695778e-01 2.74875e-12 9.38114e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 -5.748404708259836e-01 -5.748404705216926e-01 3.04291e-10 2.80172e-10 2 2.241707195797288e-01 2.241707195982212e-01 1.84924e-11 1.49762e-10 3 1.748494964274728e-01 1.748494964318233e-01 4.35046e-12 1.59516e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -6.727031751230419e-01 -6.727031749527023e-01 1.70340e-10 1.26779e-09 2 -5.269204795896487e-01 -5.269204794847820e-01 1.04867e-10 4.09875e-10 3 1.935636461604695e+00 1.935636461647729e+00 4.30338e-11 5.38753e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.383839332453075e-01 -2.383839333912255e-01 1.45918e-10 4.96513e-10 2 6.714837839798244e-01 6.714837840914645e-01 1.11640e-10 2.46090e-08 * 3 -1.864056463452986e+00 -1.864056463517062e+00 6.40761e-11 1.12180e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 8.572046094623967e-01 8.572046095039815e-01 4.15847e-11 3.83570e-10 2 -1.808420127428620e+00 -1.808420127488835e+00 6.02154e-11 3.24512e-10 3 5.922844501116269e-01 5.922844502936450e-01 1.82018e-10 1.09971e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.811558733678232e+00 1.811558733729606e+00 5.13740e-11 1.89606e-10 2 -3.140672194273263e-01 -3.140672193722556e-01 5.50707e-11 1.24888e-10 3 9.183964683396802e-01 9.183964683321174e-01 7.56284e-12 2.37771e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.683962788704966e-01 -8.683962788346568e-01 3.58399e-11 6.09521e-10 2 1.822229267992235e+00 1.822229267891056e+00 1.01179e-10 3.46276e-10 3 -1.267083721827177e-01 -1.267083720302057e-01 1.52512e-10 5.51081e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.240949669230494e+00 1.240949669286482e+00 5.59888e-11 2.77635e-10 2 9.826933677173221e-01 9.826933677218932e-01 4.57112e-12 2.78140e-10 3 -9.783912595133115e-01 -9.783912594349563e-01 7.83552e-11 5.86447e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -8.269910476459477e-01 -8.269910476833761e-01 3.74284e-11 5.00123e-10 2 -1.468055338279332e+00 -1.468055338287530e+00 8.19744e-12 7.98597e-10 3 -1.208767675779649e+00 -1.208767675946977e+00 1.67328e-10 9.76811e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.320394681164829e+00 -1.320394681037796e+00 1.27033e-10 7.36444e-11 2 1.346767300618860e+00 1.346767300536164e+00 8.26965e-11 5.85376e-10 3 -1.141082848564084e+00 -1.141082848532452e+00 3.16320e-11 1.27006e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 8.267571946502450e-02 8.267571938125699e-02 8.37675e-11 4.53403e-09 * 2 -6.506610834710540e-01 -6.506610835560734e-01 8.50194e-11 1.81188e-10 3 -5.791441050996358e-01 -5.791441053350500e-01 2.35414e-10 2.70421e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.016972380252534e+00 -1.016972380328761e+00 7.62268e-11 4.73794e-10 2 -4.136185953147507e+00 -4.136185952749123e+00 3.98384e-10 2.28586e-09 3 1.463923146657959e+00 1.463923146631545e+00 2.64140e-11 3.27899e-09 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.246238688989367e+00 3.246238688840354e+00 1.49014e-10 2.84883e-09 * 2 9.873268796632739e-01 9.873268798151537e-01 1.51880e-10 3.55139e-10 3 1.595759493325964e-01 1.595759491597047e-01 1.72892e-10 5.86756e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.109273509038579e-01 2.109273509183187e-01 1.44608e-11 8.07586e-10 2 8.610579340765674e-01 8.610579340759846e-01 5.82756e-13 1.20761e-09 3 -1.015741506387502e+00 -1.015741506422348e+00 3.48459e-11 5.48132e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -8.486279455722453e-01 -8.486279455629595e-01 9.28579e-12 6.51203e-10 2 4.331088078629572e-01 4.331088078956145e-01 3.26573e-11 5.72432e-10 3 1.511094273177699e+00 1.511094273250903e+00 7.32037e-11 4.30177e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.107963231308804e+00 1.107963231374102e+00 6.52978e-11 4.67675e-10 2 3.855176031685509e-01 3.855176035902118e-01 4.21661e-10 1.86060e-08 * 3 4.670190069484994e-01 4.670190067785010e-01 1.69998e-10 8.75716e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.410754287919472e-01 -7.410754289379891e-01 1.46042e-10 3.00425e-10 2 -1.457745399560197e+00 -1.457745399582191e+00 2.19933e-11 2.98950e-10 3 -9.871710279579691e-01 -9.871710279531482e-01 4.82092e-12 7.43939e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -8.377751680047532e-01 -8.377751675961216e-01 4.08632e-10 2.33656e-10 2 1.078834055098641e+00 1.078834055089890e+00 8.75100e-12 7.03258e-10 3 -9.672617118395441e-02 -9.672617089295808e-02 2.90996e-10 1.06299e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -8.206693446526543e-01 -8.206693445781393e-01 7.45149e-11 4.59046e-10 2 -1.481335096188952e+00 -1.481335096304324e+00 1.15372e-10 3.16039e-10 3 -6.161399620479159e-01 -6.161399620108611e-01 3.70548e-11 9.34388e-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 = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 3.00845e-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 Ni | a0 = 3.5376552111119968 | (Configuration in file "config-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.226529995858216e+00 1.226529995632261e+00 2.25954e-10 3.38668e-10 2 8.289318072731586e-01 8.289318072550232e-01 1.81354e-11 1.50254e-09 3 1.187561367296615e+00 1.187561367224023e+00 7.25922e-11 1.08649e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.842503321316696e+00 -3.842503321324193e+00 7.49711e-12 7.69825e-08 * 2 -4.301000863425480e-01 -4.301000863502651e-01 7.71710e-12 3.56052e-09 3 -4.096654480580037e+00 -4.096654480654277e+00 7.42402e-11 1.00079e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.378464124339150e+00 -4.378464124318115e+00 2.10347e-11 2.27392e-09 2 3.248282447224661e-01 3.248282447155219e-01 6.94422e-12 2.27004e-11 3 -2.196846484500517e+00 -2.196846484487238e+00 1.32792e-11 2.22365e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 6.900154837167363e-01 6.900154839194449e-01 2.02709e-10 1.29357e-09 2 -1.015147286663931e+00 -1.015147286908024e+00 2.44093e-10 2.07583e-10 3 9.874241142045723e-01 9.874241143148696e-01 1.10297e-10 8.69003e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.306679433176526e+00 -1.306679433182164e+00 5.63771e-12 1.41371e-09 2 -9.472536048828241e-01 -9.472536048873461e-01 4.52205e-12 1.66202e-08 * 3 -1.544935940538298e+00 -1.544935940647831e+00 1.09533e-10 1.20370e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -5.050805460296042e-01 -5.050805459920861e-01 3.75181e-11 3.78530e-10 2 1.215942881496162e+00 1.215942881420682e+00 7.54794e-11 9.03841e-10 3 3.188575603739081e-01 3.188575603685030e-01 5.40507e-12 5.51460e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.267865494748978e+00 1.267865494877113e+00 1.28135e-10 3.53961e-10 2 8.447354225323560e-02 8.447354234211854e-02 8.88829e-11 9.26952e-10 3 1.529664222374646e+00 1.529664222452227e+00 7.75806e-11 2.53960e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 4.198795533328336e+00 4.198795533176527e+00 1.51809e-10 5.77479e-10 2 2.874212858681542e+00 2.874212858689495e+00 7.95275e-12 7.85845e-09 * 3 4.347830438484432e+00 4.347830438500822e+00 1.63904e-11 9.52545e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.999113987331246e-01 3.999113987237464e-01 9.37822e-12 2.39613e-09 2 -1.171065652206569e+00 -1.171065652282124e+00 7.55551e-11 5.23488e-10 3 -4.547239154326044e-01 -4.547239154119216e-01 2.06828e-11 3.92798e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 7.127067437537991e-01 7.127067438500584e-01 9.62593e-11 4.03677e-10 2 8.313811308920003e-01 8.313811307736328e-01 1.18367e-10 3.49847e-10 3 -3.590637181887940e-01 -3.590637181374352e-01 5.13588e-11 7.22161e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 1.937848455597949e+00 1.937848455480062e+00 1.17887e-10 2.86718e-10 2 9.973011643126188e-01 9.973011642900735e-01 2.25453e-11 1.27010e-09 3 4.585439865259182e-01 4.585439863318430e-01 1.94075e-10 9.11437e-08 * ----------------------------------------------------------------------------------------------------- 12 Co 1 -8.144342728044502e-01 -8.144342727570199e-01 4.74304e-11 1.02010e-09 2 6.130994909665098e-01 6.130994909706518e-01 4.14191e-12 4.90189e-10 3 1.096568805449343e+00 1.096568805503531e+00 5.41884e-11 1.88054e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.035437393731715e+00 -1.035437394236328e+00 5.04612e-10 7.33235e-10 2 -1.839373711617097e+00 -1.839373711569708e+00 4.73890e-11 3.90109e-08 * 3 1.102654497621928e+00 1.102654497528726e+00 9.32026e-11 4.12281e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.123970979849226e-01 5.123970979628401e-01 2.20826e-11 4.13119e-10 2 9.528002752783691e-01 9.528002752032424e-01 7.51267e-11 3.36816e-10 3 7.275259671827490e-01 7.275259672235960e-01 4.08470e-11 3.43642e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.152848076582826e+00 1.152848076503069e+00 7.97571e-11 5.05631e-09 * 2 -3.669844638876204e+00 -3.669844638751437e+00 1.24767e-10 5.44980e-09 * 3 -9.424511251015198e-01 -9.424511253195041e-01 2.17984e-10 5.38397e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.756360886226920e+00 -4.756360886204059e+00 2.28617e-11 2.96512e-09 2 1.051403126139223e+00 1.051403126228814e+00 8.95908e-11 4.35617e-10 3 -1.919507069992537e+00 -1.919507070021806e+00 2.92695e-11 1.07546e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.025471259698277e+00 1.025471259763722e+00 6.54454e-11 6.33965e-10 2 1.290105940515942e+00 1.290105940527841e+00 1.18998e-11 6.87133e-10 3 -8.911459458532477e-01 -8.911459459768721e-01 1.23624e-10 4.01840e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -4.679918621507488e-01 -4.679918622130732e-01 6.23244e-11 9.66381e-10 2 -4.659323966208897e+00 -4.659323966223976e+00 1.50786e-11 8.13590e-10 3 9.580082998977192e-01 9.580082999026210e-01 4.90186e-12 8.77105e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 7.049410886434020e-01 7.049410885744314e-01 6.89706e-11 8.16571e-10 2 1.232325801106344e+00 1.232325801069973e+00 3.63709e-11 4.93906e-10 3 -1.228278143752839e+00 -1.228278143711354e+00 4.14846e-11 5.19718e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.946809405991192e-01 -3.946809405805873e-01 1.85318e-11 1.47340e-09 2 -1.111541660896618e+00 -1.111541660960183e+00 6.35649e-11 1.05242e-09 3 1.308324969122536e-01 1.308324969244888e-01 1.22352e-11 7.74414e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.512143285020075e+00 2.512143284870477e+00 1.49598e-10 7.26752e-11 2 6.779706495515230e-01 6.779706495170377e-01 3.44853e-11 1.01485e-09 3 3.413537400732662e+00 3.413537400688365e+00 4.42975e-11 2.89251e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -7.044049228185583e-01 -7.044049228436410e-01 2.50827e-11 1.30350e-10 2 -2.988903241546000e+00 -2.988903241421772e+00 1.24228e-10 1.14823e-09 3 -3.228023543893842e+00 -3.228023543818969e+00 7.48734e-11 7.89842e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 8.234779621451178e-01 8.234779620871490e-01 5.79689e-11 3.79828e-10 2 -8.522957036481997e-01 -8.522957037600932e-01 1.11893e-10 5.76059e-10 3 -3.212053599977134e-01 -3.212053598945562e-01 1.03157e-10 1.28821e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -2.130610424616068e+00 -2.130610424615321e+00 7.46514e-13 1.17709e-09 2 1.469712943224210e+00 1.469712943366552e+00 1.42341e-10 1.41006e-09 3 -1.061698005897291e+00 -1.061698005856182e+00 4.11089e-11 8.99449e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.600001232861900e-01 -4.600001231638440e-01 1.22346e-10 5.04589e-10 2 1.715992033699450e+00 1.715992033688148e+00 1.13023e-11 5.34450e-10 3 -5.330513784193713e-01 -5.330513784333410e-01 1.39697e-11 2.22746e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 5.943155955654447e-01 5.943155957127749e-01 1.47330e-10 6.63044e-10 2 -1.349556469112341e+00 -1.349556469097389e+00 1.49518e-11 6.26311e-10 3 1.450432539345623e+00 1.450432539248730e+00 9.68932e-11 3.79357e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.200499694949127e-01 -7.200499695263650e-01 3.14523e-11 6.06694e-09 * 2 1.320415884594930e+00 1.320415884578857e+00 1.60736e-11 3.95348e-10 3 7.092263203533847e-01 7.092263203570764e-01 3.69171e-12 1.60015e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.130013934911036e+00 1.130013934827938e+00 8.30986e-11 8.64403e-10 2 -9.539923768893541e-01 -9.539923770291746e-01 1.39820e-10 4.13983e-10 3 -7.730745018118436e-01 -7.730745017601308e-01 5.17127e-11 2.17606e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.195122793672224e+00 2.195122793318662e+00 3.53562e-10 1.90666e-09 2 2.389100751549867e+00 2.389100751422426e+00 1.27441e-10 8.09224e-11 3 -1.553118325139465e+00 -1.553118325104580e+00 3.48848e-11 7.37920e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.571161263070708e-01 8.571161261808886e-01 1.26182e-10 6.81232e-10 2 -5.815966955304477e-01 -5.815966954136519e-01 1.16796e-10 1.17106e-08 * 3 2.585315563346033e+00 2.585315563371588e+00 2.55551e-11 6.61785e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.403782874857836e-01 -9.403782874493608e-01 3.64228e-11 3.68735e-10 2 2.657630677486400e+00 2.657630677367864e+00 1.18536e-10 1.81334e-10 3 1.416159696474092e+00 1.416159696414324e+00 5.97677e-11 3.06370e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 5.155561818089069e-01 5.155561817395369e-01 6.93701e-11 3.69440e-10 2 -9.576341093229215e-01 -9.576341093315091e-01 8.58758e-12 2.86605e-10 3 -1.316365337475958e+00 -1.316365337646844e+00 1.70886e-10 1.36047e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.05220e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.00845e-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 3.00845e-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.