!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 Supported species : Au Cd 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 = Au | a0 = 4.0505218505859375 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -5.640243314563202e-01 -5.640243314562177e-01 1.02585e-13 3.91664e-12 2 -7.769501608832935e-01 -7.769501608838874e-01 5.93858e-13 1.82088e-12 3 -1.174072736679749e+00 -1.174072736680143e+00 3.94573e-13 2.27218e-12 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.136961991770671e+00 -1.136961991771158e+00 4.86944e-13 6.68732e-12 2 2.830476221162936e+00 2.830476221163646e+00 7.10543e-13 1.42863e-12 3 -5.309876798261639e-01 -5.309876798264807e-01 3.16747e-13 1.30995e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 5.002529229973446e-01 5.002529229974939e-01 1.49325e-13 3.08897e-12 2 -8.694816179644100e-01 -8.694816179641197e-01 2.90323e-13 7.08433e-13 3 1.728166185107227e+00 1.728166185105719e+00 1.50879e-12 8.81473e-12 ----------------------------------------------------------------------------------------------------- 4 Au 1 -5.611694392791365e-01 -5.611694392794758e-01 3.39284e-13 4.25937e-12 2 9.743998592912864e-01 9.743998592922876e-01 1.00120e-12 1.45517e-12 3 9.182338019071938e-01 9.182338019069700e-01 2.23821e-13 1.30185e-12 ----------------------------------------------------------------------------------------------------- 5 Au 1 2.250286621605086e+00 2.250286621604033e+00 1.05249e-12 7.28217e-12 2 -1.947991494979628e+00 -1.947991494979146e+00 4.82725e-13 1.35181e-12 3 -4.343619493622236e-01 -4.343619493619073e-01 3.16303e-13 1.63408e-12 ----------------------------------------------------------------------------------------------------- 6 Au 1 1.530798034043494e-01 1.530798034039020e-01 4.47392e-13 3.26228e-12 2 8.079511948343294e-01 8.079511948348288e-01 4.99378e-13 4.21896e-12 3 -8.413891174346042e-01 -8.413891174352821e-01 6.77902e-13 1.26420e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 9.211390848839756e-01 9.211390848839838e-01 8.21565e-15 3.19411e-12 2 -3.706217544438009e+00 -3.706217544437804e+00 2.04725e-13 4.62963e-12 3 -2.863060305099708e+00 -2.863060305098420e+00 1.28830e-12 4.34808e-12 ----------------------------------------------------------------------------------------------------- 8 Au 1 -2.748589090528734e+00 -2.748589090527803e+00 9.31699e-13 6.45661e-12 2 -9.283250434190468e-01 -9.283250434193091e-01 2.62346e-13 4.10383e-12 3 -2.704786727175559e-01 -2.704786727175095e-01 4.64073e-14 1.47476e-12 ----------------------------------------------------------------------------------------------------- 9 Au 1 -8.860788232038631e-01 -8.860788232036795e-01 1.83631e-13 2.12375e-12 2 -1.185640215200570e+00 -1.185640215200391e+00 1.78524e-13 9.53460e-13 3 -1.631866838783693e+00 -1.631866838783479e+00 2.13829e-13 1.47593e-12 ----------------------------------------------------------------------------------------------------- 10 Au 1 -6.280904653531898e-01 -6.280904653532950e-01 1.05249e-13 2.50766e-12 2 1.204615483625435e+00 1.204615483624455e+00 9.79217e-13 1.19205e-11 3 -1.507747946919924e+00 -1.507747946920205e+00 2.81331e-13 3.06932e-11 * ----------------------------------------------------------------------------------------------------- 11 Au 1 2.195134098831666e+00 2.195134098832666e+00 9.99645e-13 1.76836e-12 2 -1.176725247794029e+00 -1.176725247794432e+00 4.02567e-13 7.44649e-12 3 6.246249945141568e-01 6.246249945151461e-01 9.89320e-13 7.11431e-13 ----------------------------------------------------------------------------------------------------- 12 Au 1 -4.701291148878930e-01 -4.701291148881878e-01 2.94764e-13 5.45530e-12 2 1.147596702204143e+00 1.147596702203176e+00 9.66560e-13 2.97073e-12 3 8.147128461568953e-01 8.147128461564562e-01 4.39093e-13 6.38267e-13 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.939991463722206e+00 -1.939991463722304e+00 9.83658e-14 5.34905e-13 2 -2.139785672639796e+00 -2.139785672639344e+00 4.52083e-13 5.00266e-12 3 -3.730268372644392e+00 -3.730268372644712e+00 3.20188e-13 1.92779e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 7.594853078156424e-01 7.594853078164004e-01 7.58060e-13 2.73526e-12 2 1.557205965674381e+00 1.557205965674911e+00 5.30020e-13 2.50755e-12 3 -9.426252575208769e-01 -9.426252575207769e-01 1.00031e-13 5.33940e-12 ----------------------------------------------------------------------------------------------------- 15 Au 1 3.714032911366727e+00 3.714032911366260e+00 4.66738e-13 6.59561e-12 2 -1.695132252733230e+00 -1.695132252735284e+00 2.05391e-12 5.36127e-12 3 1.807343402601265e+00 1.807343402601123e+00 1.42553e-13 1.82077e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 3.260878251628208e-01 3.260878251633299e-01 5.09093e-13 4.86461e-12 2 2.478307778884950e+00 2.478307778884986e+00 3.59712e-14 1.99356e-11 3 1.904336974403981e+00 1.904336974406205e+00 2.22400e-12 3.05889e-12 ----------------------------------------------------------------------------------------------------- 17 Au 1 -8.649446267736737e-01 -8.649446267726134e-01 1.06026e-12 8.07143e-12 2 -3.775872855515010e-01 -3.775872855514016e-01 9.94205e-14 2.99649e-12 3 -8.851413052737584e-01 -8.851413052735136e-01 2.44804e-13 2.93310e-12 ----------------------------------------------------------------------------------------------------- 18 Au 1 4.074072813917240e-01 4.074072813915981e-01 1.25899e-13 1.42331e-12 2 1.647925932347548e+00 1.647925932347729e+00 1.80744e-13 7.49956e-12 3 -3.805713466028976e-01 -3.805713466015065e-01 1.39111e-12 3.73324e-12 ----------------------------------------------------------------------------------------------------- 19 Au 1 8.551295552399066e-01 8.551295552387276e-01 1.17906e-12 2.29117e-12 2 -9.153786678915796e-01 -9.153786678913989e-01 1.80744e-13 6.63636e-12 3 8.078931909436196e-01 8.078931909442414e-01 6.21836e-13 8.56326e-12 ----------------------------------------------------------------------------------------------------- 20 Au 1 -1.006040831914985e-01 -1.006040831895157e-01 1.98272e-12 2.08684e-12 2 1.006282024074957e+00 1.006282024074100e+00 8.56648e-13 1.99796e-12 3 1.331455876204009e-01 1.331455876202185e-01 1.82465e-13 1.15995e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 -2.141842799156341e+00 -2.141842799156771e+00 4.30767e-13 9.60565e-13 2 -5.747625764416737e-01 -5.747625764415905e-01 8.32667e-14 3.94484e-12 3 1.774365672085175e-01 1.774365672079520e-01 5.65492e-13 1.39505e-12 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.188332284822714e+00 1.188332284822631e+00 8.34888e-14 1.63090e-11 2 3.310103763380726e+00 3.310103763379035e+00 1.69109e-12 6.24611e-12 3 2.916194928650238e+00 2.916194928649375e+00 8.63309e-13 6.23146e-12 ----------------------------------------------------------------------------------------------------- 23 Au 1 3.614519695984225e-01 3.614519696005889e-01 2.16643e-12 5.37914e-12 2 8.793850245081793e-02 8.793850245172902e-02 9.11091e-13 4.45828e-12 3 4.801217206395570e-01 4.801217206386951e-01 8.61977e-13 3.85081e-12 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.894274371105574e-01 1.894274371104681e-01 8.93730e-14 1.09507e-12 2 5.572985816663056e-01 5.572985816659952e-01 3.10418e-13 2.03626e-11 3 7.910355473870880e-02 7.910355473872929e-02 2.04975e-14 1.53795e-12 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.594889436812588e+00 -1.594889436813761e+00 1.17373e-12 5.10259e-12 2 -1.642700860178225e+00 -1.642700860176995e+00 1.23057e-12 4.13092e-12 3 -2.354435242614454e-01 -2.354435242611686e-01 2.76834e-13 4.49349e-12 ----------------------------------------------------------------------------------------------------- 26 Au 1 -6.381586873442672e-01 -6.381586873439653e-01 3.01870e-13 6.44029e-12 2 1.753392041655455e+00 1.753392041656200e+00 7.44960e-13 2.73537e-12 3 -1.697102569285574e+00 -1.697102569284196e+00 1.37867e-12 9.61675e-13 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.952781671582938e+00 1.952781671582494e+00 4.43867e-13 5.85754e-13 2 -4.312593372045505e+00 -4.312593372046078e+00 5.72875e-13 6.44684e-11 * 3 1.292487882004425e+00 1.292487882003262e+00 1.16351e-12 5.09548e-12 ----------------------------------------------------------------------------------------------------- 28 Au 1 -2.659144217913063e+00 -2.659144217916109e+00 3.04601e-12 5.05684e-12 2 2.841467284499934e+00 2.841467284498990e+00 9.43690e-13 1.98721e-11 3 7.740900955939337e-01 7.740900955940122e-01 7.84928e-14 3.69449e-12 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.308123631657876e+00 -1.308123631658337e+00 4.61631e-13 2.64810e-12 2 -1.349802729272922e+00 -1.349802729272019e+00 9.02611e-13 6.46816e-13 3 5.886449998204624e-01 5.886449998203215e-01 1.40887e-13 8.98615e-13 ----------------------------------------------------------------------------------------------------- 30 Au 1 1.302748967759877e-01 1.302748967754866e-01 5.01099e-13 6.77458e-12 2 1.131163827218092e+00 1.131163827217783e+00 3.08864e-13 7.74025e-12 3 1.420592579266682e-01 1.420592579264591e-01 2.09083e-13 8.61938e-12 ----------------------------------------------------------------------------------------------------- 31 Au 1 1.405552855591939e+00 1.405552855591407e+00 5.32463e-13 2.40075e-12 2 -1.305779918815932e+00 -1.305779918815772e+00 1.60094e-13 7.24398e-12 3 8.671489283066453e-01 8.671489283077983e-01 1.15308e-12 2.63145e-12 ----------------------------------------------------------------------------------------------------- 32 Au 1 9.328856748695216e-01 9.328856748685092e-01 1.01241e-12 2.88825e-12 2 1.568729497278055e+00 1.568729497278290e+00 2.35145e-13 7.40608e-12 3 1.069372704268671e+00 1.069372704267239e+00 1.43152e-12 1.12006e-11 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.97081e-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 = Cd | a0 = 4.179781913757324 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -5.288288283831690e-01 -5.288288283829633e-01 2.05724e-13 4.00657e-12 2 -4.894529859045013e-01 -4.894529859043661e-01 1.35170e-13 4.65572e-13 3 -1.213688027368887e-01 -1.213688027369302e-01 4.14807e-14 5.25080e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 7.170742449078989e-01 7.170742449078586e-01 4.03011e-14 2.16027e-12 2 5.795797448520399e-01 5.795797448521014e-01 6.15064e-14 2.03082e-12 3 -3.577958985233455e-01 -3.577958985231918e-01 1.53710e-13 7.29139e-13 ----------------------------------------------------------------------------------------------------- 3 Cd 1 2.127695918595771e-01 2.127695918595749e-01 2.19269e-15 3.42670e-13 2 -5.190424398924669e-01 -5.190424398924562e-01 1.06581e-14 1.60738e-12 3 1.253975616413622e-02 1.253975616419196e-02 5.57384e-14 5.06642e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.029241124272994e-01 -4.029241124274466e-01 1.47271e-13 7.29178e-12 * 2 -2.800465703844192e-01 -2.800465703843579e-01 6.12843e-14 3.37286e-13 3 6.031413834526334e-01 6.031413834526970e-01 6.36158e-14 2.18969e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.615108705500874e-01 -1.615108705500305e-01 5.68157e-14 3.61988e-13 2 -2.012677503001231e-01 -2.012677503001563e-01 3.31402e-14 2.42362e-13 3 7.624870163833079e-02 7.624870163830473e-02 2.60625e-14 1.62398e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 3.018993742595347e-01 3.018993742593668e-01 1.67866e-13 4.00291e-13 2 3.063784008632670e-03 3.063784008652851e-03 2.01809e-14 8.37046e-13 3 7.392504774046192e-02 7.392504774058305e-02 1.21125e-13 3.84193e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.243949387491468e-01 2.243949387491180e-01 2.88103e-14 5.33906e-13 2 -1.542160138639705e-01 -1.542160138638972e-01 7.33025e-14 2.22056e-12 3 -4.495527295717817e-01 -4.495527295715729e-01 2.08722e-13 1.50280e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 2.735289313564753e-01 2.735289313566445e-01 1.69254e-13 1.12022e-12 2 3.286750389716470e-01 3.286750389716810e-01 3.40283e-14 1.17578e-12 3 -3.889483801052399e-01 -3.889483801051952e-01 4.46865e-14 9.80449e-12 * ----------------------------------------------------------------------------------------------------- 9 Cd 1 -4.125071617417440e-01 -4.125071617417120e-01 3.19744e-14 2.62212e-12 2 3.126988354078129e-01 3.126988354077416e-01 7.12763e-14 8.50431e-13 3 -6.196454152784142e-01 -6.196454152783625e-01 5.17364e-14 1.08169e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 2.434976889104938e-01 2.434976889105548e-01 6.09790e-14 3.38146e-13 2 5.101272142866868e-01 5.101272142871970e-01 5.10147e-13 1.76492e-12 3 -5.420276889619162e-01 -5.420276889618190e-01 9.72555e-14 1.54998e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 9.673606032202554e-01 9.673606032198244e-01 4.30989e-13 2.40574e-12 2 -5.939697574203688e-01 -5.939697574201031e-01 2.65787e-13 2.32958e-12 3 8.032274329600327e-01 8.032274329597752e-01 2.57572e-13 2.19342e-11 * ----------------------------------------------------------------------------------------------------- 12 Cd 1 -5.292192643690188e-01 -5.292192643688074e-01 2.11386e-13 8.44991e-13 2 5.863465472324405e-01 5.863465472322917e-01 1.48770e-13 2.85894e-12 3 -2.111343606542405e-01 -2.111343606541966e-01 4.39093e-14 1.98425e-13 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -2.519677700604966e-01 -2.519677700602972e-01 1.99396e-13 7.30860e-13 2 1.320611589198645e-01 1.320611589199625e-01 9.79772e-14 2.58724e-12 3 1.449404113029190e-04 1.449404112906077e-04 1.23113e-14 3.57467e-13 ----------------------------------------------------------------------------------------------------- 14 Cd 1 1.376442230384735e-02 1.376442230382116e-02 2.61822e-14 1.78517e-12 2 -3.156937034723080e-02 -3.156937034735840e-02 1.27599e-13 9.95579e-13 3 -1.371057178839291e-02 -1.371057178839131e-02 1.59421e-15 1.04276e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 1.696162187260289e-01 1.696162187264937e-01 4.64767e-13 2.47824e-12 2 -2.350000193106965e-01 -2.350000193101647e-01 5.31797e-13 1.57538e-12 3 -1.748415660266186e-01 -1.748415660267701e-01 1.51490e-13 2.16022e-13 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -7.796745928947774e-01 -7.796745928951486e-01 3.71259e-13 5.76317e-13 2 3.218563591627440e-01 3.218563591634457e-01 7.01772e-13 6.43652e-13 3 -7.354478889060974e-01 -7.354478889060112e-01 8.61533e-14 9.30700e-13 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.669749065170540e-01 -1.669749065167931e-01 2.60930e-13 1.32913e-12 2 -4.653332849229250e-01 -4.653332849228974e-01 2.75890e-14 1.01008e-12 3 -4.678643636612123e-01 -4.678643636613263e-01 1.13964e-13 1.45189e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -4.781100654388308e-01 -4.781100654386665e-01 1.64369e-13 7.03715e-13 2 3.354371702430409e-01 3.354371702429408e-01 1.00087e-13 7.02716e-13 3 1.102417719252302e-01 1.102417719253397e-01 1.09537e-13 9.57359e-13 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -4.623191158820722e-02 -4.623191158823448e-02 2.72629e-14 2.16532e-12 2 -4.534328797269397e-01 -4.534328797266552e-01 2.84439e-13 3.94978e-12 3 5.328370784076998e-02 5.328370784011222e-02 6.57766e-13 5.26829e-13 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -9.814410725419531e-02 -9.814410725405436e-02 1.40957e-13 1.64177e-12 2 6.473315657700844e-01 6.473315657702087e-01 1.24234e-13 6.22613e-13 3 4.318705370861081e-01 4.318705370868753e-01 7.67275e-13 1.06809e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -5.672170338565194e-01 -5.672170338564709e-01 4.85167e-14 4.18776e-13 2 -3.637923890956616e-01 -3.637923890956323e-01 2.92544e-14 7.20701e-13 3 2.327952638555121e-01 2.327952638554039e-01 1.08163e-13 4.87665e-13 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.643874323784750e-01 1.643874323786884e-01 2.13357e-13 1.99724e-12 2 4.633067671649387e-01 4.633067671649166e-01 2.20934e-14 3.06200e-13 3 2.740923997192463e-01 2.740923997192913e-01 4.50195e-14 7.57228e-13 ----------------------------------------------------------------------------------------------------- 23 Cd 1 4.378746938232494e-02 4.378746938249945e-02 1.74513e-13 1.62551e-12 2 2.661730871354531e-02 2.661730871332852e-02 2.16781e-13 1.67704e-12 3 1.066013452870872e-01 1.066013452873935e-01 3.06227e-13 1.72426e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 5.371373281367701e-01 5.371373281368753e-01 1.05249e-13 2.07478e-12 2 2.639572563627803e-01 2.639572563628694e-01 8.90399e-14 3.11595e-12 3 2.100273720267273e-01 2.100273720268577e-01 1.30368e-13 1.32727e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.826553772384982e-01 -4.826553772384797e-01 1.84852e-14 6.78235e-13 2 -6.505888634912417e-01 -6.505888634916415e-01 3.99791e-13 1.23812e-12 3 -5.826593132375375e-02 -5.826593132379778e-02 4.40273e-14 1.34031e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.823915873638079e-01 1.823915873635948e-01 2.13135e-13 1.01105e-12 2 4.005779150232926e-01 4.005779150234645e-01 1.71918e-13 3.05717e-12 3 -2.126008212080283e-01 -2.126008212081157e-01 8.74578e-14 1.94753e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 2.689919971953366e-01 2.689919971954137e-01 7.70495e-14 3.63543e-13 2 -1.920432968693301e-01 -1.920432968693602e-01 3.01426e-14 2.26494e-12 3 7.282613504830595e-01 7.282613504824708e-01 5.88751e-13 1.90659e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -8.508202214142391e-02 -8.508202214136806e-02 5.58442e-14 8.43214e-13 2 8.029925399687177e-02 8.029925399747385e-02 6.02088e-13 1.14454e-12 3 5.283980107719816e-02 5.283980107741934e-02 2.21184e-13 8.13939e-13 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -3.324321864863213e-01 -3.324321864866825e-01 3.61211e-13 8.52818e-13 2 -7.429476847285755e-01 -7.429476847284698e-01 1.05693e-13 1.06926e-12 3 -2.192714233218112e-01 -2.192714233216218e-01 1.89321e-13 6.46677e-13 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.066047685952747e+00 1.066047685953357e+00 6.09512e-13 3.66818e-12 2 6.958382544318745e-01 6.958382544318402e-01 3.43059e-14 1.62692e-12 3 1.052526481873352e-01 1.052526481873552e-01 2.00395e-14 3.32942e-13 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.938443520088408e-01 2.938443520087800e-01 6.07847e-14 2.63989e-12 2 -5.965971041810477e-01 -5.965971041809242e-01 1.23568e-13 1.98053e-12 3 3.853911142083082e-01 3.853911142082578e-01 5.04596e-14 2.90856e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -3.570136557639180e-01 -3.570136557640281e-01 1.10134e-13 1.25150e-12 2 2.815262358912012e-01 2.815262358913182e-01 1.16962e-13 3.10080e-12 3 3.125912680042612e-01 3.125912680041505e-01 1.10745e-13 9.65283e-13 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 8.49403e-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. MIXED STRUCTURE -- Species = Au Cd | a0 = 4.157422829554436 | (Configuration in file "config-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.082946079494896e-01 1.082946079496809e-01 1.91278e-13 6.18200e-13 2 -3.622184330633014e-01 -3.622184330634145e-01 1.13132e-13 5.03542e-13 3 -4.621395114859225e-01 -4.621395114858930e-01 2.94764e-14 1.95038e-12 ----------------------------------------------------------------------------------------------------- 2 Au 1 -4.826932500487173e-02 -4.826932500528518e-02 4.13447e-13 2.73982e-13 2 -6.827779495912498e-01 -6.827779495911495e-01 1.00364e-13 5.93858e-13 3 -2.076882096804888e+00 -2.076882096804793e+00 9.50351e-14 2.18003e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 -1.149852816693580e+00 -1.149852816693927e+00 3.47056e-13 1.47815e-12 2 -1.675945680984326e+00 -1.675945680984379e+00 5.32907e-14 3.76441e-11 * 3 3.156378813852989e-01 3.156378813848806e-01 4.18277e-13 1.73178e-12 ----------------------------------------------------------------------------------------------------- 4 Au 1 -9.973046148562099e-01 -9.973046148567049e-01 4.94937e-13 3.00981e-12 2 3.688577832045828e-01 3.688577832046738e-01 9.09828e-14 1.39899e-12 3 1.042768453967994e+00 1.042768453968024e+00 3.04201e-14 4.67537e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 5.279517514548679e-02 5.279517514580467e-02 3.17885e-13 1.82340e-12 2 -6.641482304530911e-01 -6.641482304533669e-01 2.75779e-13 2.01594e-12 3 -6.295896862832149e-01 -6.295896862830401e-01 1.74749e-13 3.08165e-12 ----------------------------------------------------------------------------------------------------- 6 Au 1 6.427065790244524e-01 6.427065790246637e-01 2.11275e-13 5.89084e-13 2 -1.060714365400302e+00 -1.060714365401105e+00 8.03357e-13 2.99738e-12 3 -1.474776573181368e+00 -1.474776573181317e+00 5.04041e-14 1.51990e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 -8.221268762775800e-02 -8.221268762797494e-02 2.16938e-13 2.00569e-12 2 -6.036713305893131e-02 -6.036713305886586e-02 6.54476e-14 1.87772e-12 3 2.999827652416253e-01 2.999827652419272e-01 3.01925e-13 4.46809e-13 ----------------------------------------------------------------------------------------------------- 8 Au 1 1.696494988272238e+00 1.696494988272608e+00 3.70370e-13 3.41061e-12 2 -6.289828542928181e-01 -6.289828542927265e-01 9.15934e-14 8.38885e-13 3 1.167683830785292e+00 1.167683830785347e+00 5.46230e-14 4.10783e-13 ----------------------------------------------------------------------------------------------------- 9 Au 1 -7.692572598437437e-01 -7.692572598438229e-01 7.91589e-14 2.79110e-13 2 -8.004377408069628e-01 -8.004377408066842e-01 2.78666e-13 7.55340e-12 3 -1.515645037982857e+00 -1.515645037984447e+00 1.58984e-12 1.26799e-11 * ----------------------------------------------------------------------------------------------------- 10 Au 1 -7.862371708436291e-01 -7.862371708435975e-01 3.16414e-14 1.84752e-12 2 1.696710543181443e-01 1.696710543180172e-01 1.27148e-13 2.49314e-12 3 -1.407278606721708e+00 -1.407278606721692e+00 1.59872e-14 3.54961e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -7.595696331057484e-01 -7.595696331060842e-01 3.35731e-13 1.07225e-12 2 1.725351036415446e+00 1.725351036415285e+00 1.60538e-13 2.19580e-12 3 1.424538304514002e+00 1.424538304514128e+00 1.25899e-13 7.32081e-13 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.637418766524008e-01 -1.637418766522724e-01 1.28370e-13 7.65971e-13 2 9.797558624926278e-01 9.797558624942058e-01 1.57796e-12 2.17948e-12 3 9.540154842014078e-01 9.540154842013335e-01 7.42739e-14 9.77884e-13 ----------------------------------------------------------------------------------------------------- 13 Au 1 -3.158759473301951e+00 -3.158759473304568e+00 2.61746e-12 2.37632e-12 2 -3.297601092859349e-01 -3.297601092861951e-01 2.60236e-13 6.08347e-13 3 -3.540988640969935e+00 -3.540988640969885e+00 5.01821e-14 3.29115e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 1.137660886322390e+00 1.137660886322469e+00 7.88258e-14 7.93055e-12 2 1.055522626863825e+00 1.055522626863877e+00 5.21805e-14 4.61697e-12 3 -4.316589543235948e-01 -4.316589543236727e-01 7.79377e-14 1.98935e-12 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.855500510593772e+00 2.855500510593176e+00 5.95968e-13 2.19504e-11 * 2 1.145578081763552e+00 1.145578081763706e+00 1.54321e-13 1.18445e-11 * 3 4.144214583234122e+00 4.144214583231717e+00 2.40519e-12 4.25260e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 8.090492438408535e-01 8.090492438412511e-01 3.97571e-13 3.67251e-12 2 5.993852470843573e-01 5.993852470843954e-01 3.81917e-14 2.88036e-12 3 2.176575252800972e+00 2.176575252802401e+00 1.42863e-12 2.27196e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.218531894888205e-01 1.218531894884766e-01 3.43947e-13 2.01578e-12 2 1.427454120438547e-01 1.427454120441050e-01 2.50300e-13 4.14368e-11 * 3 -1.147027988174827e-01 -1.147027988175698e-01 8.70692e-14 4.90552e-13 ----------------------------------------------------------------------------------------------------- 18 Au 1 4.167694350642746e-01 4.167694350638833e-01 3.91298e-13 3.25789e-12 2 -7.199010517588778e-01 -7.199010517584946e-01 3.83138e-13 1.22158e-12 3 -1.669674167095337e-01 -1.669674167089659e-01 5.67768e-13 2.65871e-13 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.514655661011038e+00 -1.514655661010748e+00 2.89546e-13 3.45413e-12 2 -1.406089295975180e+00 -1.406089295974841e+00 3.38618e-13 3.25060e-11 * 3 2.987752069934744e-01 2.987752069933065e-01 1.67977e-13 4.38810e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -4.147462144918396e-01 -4.147462144906793e-01 1.16029e-12 2.60708e-12 2 -5.113498787701440e-01 -5.113498787704356e-01 2.91545e-13 1.20837e-12 3 4.335165828025846e-01 4.335165828019287e-01 6.55975e-13 2.13513e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 2.515715393488421e-01 2.515715393485064e-01 3.35731e-13 6.51346e-12 2 -6.487756989918995e-02 -6.487756989894110e-02 2.48856e-13 1.42016e-12 3 -5.534146864110686e-01 -5.534146864108993e-01 1.69309e-13 1.31695e-12 ----------------------------------------------------------------------------------------------------- 22 Au 1 -2.851605892918967e-01 -2.851605892919524e-01 5.56222e-14 3.72830e-12 2 5.536227886924996e-01 5.536227886924786e-01 2.09832e-14 4.63840e-12 3 -8.125083719960686e-01 -8.125083719964102e-01 3.41616e-13 5.03808e-12 ----------------------------------------------------------------------------------------------------- 23 Au 1 8.225577394230409e-02 8.225577394216410e-02 1.39985e-13 4.85956e-12 2 -6.177171748368321e-01 -6.177171748369948e-01 1.62759e-13 6.03906e-12 3 6.267930683059952e-01 6.267930683059717e-01 2.35367e-14 2.17613e-11 * ----------------------------------------------------------------------------------------------------- 24 Cd 1 1.539751036487156e+00 1.539751036487344e+00 1.88072e-13 3.21965e-12 2 1.543043751167341e+00 1.543043751166767e+00 5.74207e-13 3.93685e-12 3 6.183084305126683e-02 6.183084305112244e-02 1.44391e-13 2.15314e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.147220102031796e-01 -4.147220102023675e-01 8.12073e-13 7.48124e-13 2 2.393492778498431e-01 2.393492778495113e-01 3.31818e-13 1.54424e-12 3 -5.575163193308222e-01 -5.575163193307549e-01 6.73905e-14 2.16316e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 5.179204890941237e-01 5.179204890939080e-01 2.15716e-13 1.69254e-12 2 3.341780199569164e-02 3.341780199545142e-02 2.40225e-13 3.02483e-12 3 -3.008728488852835e-01 -3.008728488844973e-01 7.86204e-13 4.99306e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 3.465028919916838e-02 3.465028919949063e-02 3.22249e-13 1.79348e-12 2 4.715234484059514e-01 4.715234484059387e-01 1.26565e-14 6.09401e-13 3 2.025473867129333e-01 2.025473867128733e-01 5.99798e-14 1.13681e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -2.611129126534329e-01 -2.611129126532818e-01 1.51101e-13 4.19553e-13 2 1.390657957080884e-01 1.390657957078384e-01 2.49994e-13 8.06938e-13 3 4.722654469251517e-01 4.722654469254010e-01 2.49356e-13 1.17450e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 6.659551201354162e-01 6.659551201364105e-01 9.94205e-13 3.36775e-12 2 4.882758938688144e-01 4.882758938684658e-01 3.48666e-13 2.80992e-12 3 6.640678301855526e-01 6.640678301857821e-01 2.29483e-13 9.40026e-13 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -6.127285115555121e-02 -6.127285115527061e-02 2.80609e-13 5.43501e-12 2 -1.141663366222846e-01 -1.141663366223882e-01 1.03556e-13 1.45525e-12 3 -2.048059138554346e-01 -2.048059138553132e-01 1.21375e-13 1.39758e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.433972622597297e-01 2.433972622595307e-01 1.99035e-13 4.16395e-12 2 -3.911514144395077e-01 -3.911514144405001e-01 9.92317e-13 1.52028e-12 3 -2.088463295368999e-04 -2.088463295644450e-04 2.75451e-14 3.95583e-13 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -3.097510294316864e-01 -3.097510294312165e-01 4.69902e-13 2.34551e-12 2 4.354393573643143e-01 4.354393573642093e-01 1.04972e-13 2.55146e-12 3 -3.525661101895299e-02 -3.525661101874984e-02 2.03150e-13 2.78505e-12 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 1.31892e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.31892e-10 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 1.31892e-10 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.