!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 Supported species : B Zr 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 = B | a0 = 2.790480613708496 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 2.445838682079299e+00 2.445838682078971e+00 3.28182e-13 8.72413e-12 2 -2.039729514309073e+00 -2.039729514309176e+00 1.03029e-13 2.68896e-12 3 -1.994469275218510e+00 -1.994469275219737e+00 1.22768e-12 2.37714e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 -2.410827399062841e+00 -2.410827399063330e+00 4.89386e-13 4.28644e-10 * 2 1.881754584738505e+00 1.881754584743094e+00 4.58900e-12 7.15330e-11 3 3.576917677577515e+00 3.576917677579492e+00 1.97620e-12 1.70021e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 2.258971239249395e-01 2.258971239369267e-01 1.19871e-11 4.36877e-11 2 9.282322227705245e-01 9.282322227714672e-01 9.42690e-13 2.68656e-11 3 -1.209998383812445e+00 -1.209998383813206e+00 7.61169e-13 1.26423e-11 ----------------------------------------------------------------------------------------------------- 4 B 1 3.017784464706226e+00 3.017784464705497e+00 7.29194e-13 3.84857e-11 2 4.364602454601631e+00 4.364602454600630e+00 1.00098e-12 1.83977e-11 3 2.812519073995225e+00 2.812519073996930e+00 1.70530e-12 8.30247e-11 ----------------------------------------------------------------------------------------------------- 5 B 1 8.647483458195960e-01 8.647483458195557e-01 4.03011e-14 2.94864e-12 2 1.206668759462163e+00 1.206668759463328e+00 1.16462e-12 1.44329e-12 3 1.224358108053435e+00 1.224358108053500e+00 6.48370e-14 4.78995e-12 ----------------------------------------------------------------------------------------------------- 6 B 1 -2.943134663186782e+00 -2.943134663203867e+00 1.70854e-11 6.13833e-11 2 1.088525845277474e+00 1.088525845361844e+00 8.43698e-11 6.61096e-08 * 3 2.969763881474158e+00 2.969763881581323e+00 1.07165e-10 1.42056e-09 * ----------------------------------------------------------------------------------------------------- 7 B 1 2.196610245158999e+00 2.196610245161509e+00 2.50999e-12 2.60800e-11 2 -5.147680847725452e+00 -5.147680847727979e+00 2.52687e-12 1.26716e-11 3 -8.140032177807868e+00 -8.140032177813323e+00 5.45519e-12 3.94014e-11 ----------------------------------------------------------------------------------------------------- 8 B 1 -5.692264735311817e+00 -5.692264735311909e+00 9.23706e-14 1.48758e-10 2 -3.393345608737515e+00 -3.393345608796932e+00 5.94178e-11 4.70294e-10 * 3 -2.194282122482329e+00 -2.194282122481373e+00 9.55236e-13 4.93738e-12 ----------------------------------------------------------------------------------------------------- 9 B 1 5.240114271408045e-01 5.240114271424515e-01 1.64702e-12 2.57394e-11 2 -5.165916324679699e+00 -5.165916324673988e+00 5.71099e-12 7.00942e-11 3 -9.877402147512162e-01 -9.877402147437256e-01 7.49056e-12 3.64937e-11 ----------------------------------------------------------------------------------------------------- 10 B 1 -2.357508407531815e+00 -2.357508407532257e+00 4.42757e-13 1.99929e-12 2 1.461765029728031e+00 1.461765029734428e+00 6.39755e-12 3.35945e-11 3 -1.196248541947827e+00 -1.196248541948248e+00 4.20997e-13 6.05058e-11 ----------------------------------------------------------------------------------------------------- 11 B 1 -1.610661872837202e+00 -1.610661872828632e+00 8.56937e-12 1.52654e-10 2 -3.244820669326013e+00 -3.244820669327404e+00 1.39044e-12 9.23643e-11 3 -5.553673744269079e+00 -5.553673744270964e+00 1.88471e-12 4.44285e-11 ----------------------------------------------------------------------------------------------------- 12 B 1 1.101232999753294e-01 1.101232999725435e-01 2.78597e-12 1.16979e-10 2 1.383591463307184e+00 1.383591463306366e+00 8.18678e-13 9.29923e-12 3 2.438671252611095e+00 2.438671252606190e+00 4.90497e-12 5.84088e-11 ----------------------------------------------------------------------------------------------------- 13 B 1 -1.464215091457432e+00 -1.464215091440596e+00 1.68359e-11 3.41474e-11 2 -4.185630313940233e+00 -4.185630313931015e+00 9.21752e-12 1.59082e-11 3 -7.003891789473966e+00 -7.003891789457788e+00 1.61773e-11 2.86766e-11 ----------------------------------------------------------------------------------------------------- 14 B 1 -1.977326873490622e+00 -1.977326873493877e+00 3.25584e-12 9.30322e-12 2 -1.552657653038907e+00 -1.552657653037326e+00 1.58074e-12 2.88218e-11 3 1.805574530082541e+00 1.805574530082588e+00 4.75175e-14 1.78655e-11 ----------------------------------------------------------------------------------------------------- 15 B 1 7.873197098033222e+00 7.873197098008253e+00 2.49685e-11 1.37639e-10 2 2.428171978037796e+00 2.428171977838149e+00 1.99647e-10 2.73234e-07 * 3 2.475922726200973e+00 2.475922726214785e+00 1.38116e-11 5.58161e-10 * ----------------------------------------------------------------------------------------------------- 16 B 1 4.632720902945609e+00 4.632720902942931e+00 2.67786e-12 9.78506e-12 2 4.365638273838869e+00 4.365638273811974e+00 2.68958e-11 1.85559e-09 * 3 2.124332539186888e+00 2.124332539179049e+00 7.83906e-12 9.85896e-11 ----------------------------------------------------------------------------------------------------- 17 B 1 1.774805453193029e-01 1.774805453191008e-01 2.02116e-13 5.46342e-11 2 -5.852533674468494e-01 -5.852533674436734e-01 3.17602e-12 4.17211e-12 3 -1.552464686980724e+00 -1.552464686979575e+00 1.14975e-12 7.61791e-12 ----------------------------------------------------------------------------------------------------- 18 B 1 2.764841887492394e+00 2.764841887475083e+00 1.73106e-11 2.08646e-10 2 1.366695992293001e+00 1.366695992421048e+00 1.28047e-10 5.15446e-10 * 3 1.864506728929902e+00 1.864506728927411e+00 2.49112e-12 5.21388e-10 * ----------------------------------------------------------------------------------------------------- 19 B 1 3.046526923403785e+00 3.046526923400686e+00 3.09885e-12 6.18652e-11 2 1.338624517516276e+00 1.338624517503761e+00 1.25149e-11 4.98723e-11 3 -1.735903338507674e+00 -1.735903338505264e+00 2.40985e-12 4.03257e-11 ----------------------------------------------------------------------------------------------------- 20 B 1 -9.930873329639365e-01 -9.930873329745843e-01 1.06478e-11 1.17553e-10 2 -1.195953163259584e-01 -1.195953163148971e-01 1.10613e-11 1.04969e-10 3 7.922812648615371e-02 7.922812649253376e-02 6.38005e-12 1.68377e-11 ----------------------------------------------------------------------------------------------------- 21 B 1 -5.921093525759715e+00 -5.921093525737065e+00 2.26494e-11 4.65414e-11 2 1.701804095343789e+00 1.701804095346262e+00 2.47335e-12 8.06235e-11 3 4.949296746529503e+00 4.949296746519537e+00 9.96625e-12 6.29923e-11 ----------------------------------------------------------------------------------------------------- 22 B 1 2.007911784202240e+00 2.007911784212666e+00 1.04259e-11 2.60130e-11 2 5.316039122070023e+00 5.316039122076152e+00 6.12843e-12 4.64988e-11 3 5.463784397880104e+00 5.463784397878449e+00 1.65468e-12 8.90870e-11 ----------------------------------------------------------------------------------------------------- 23 B 1 -2.958772911099986e+00 -2.958772911095596e+00 4.39071e-12 8.16014e-12 2 2.310397121073009e+00 2.310397121064821e+00 8.18812e-12 3.34563e-11 3 -1.761382317028316e+00 -1.761382317017452e+00 1.08633e-11 1.58420e-11 ----------------------------------------------------------------------------------------------------- 24 B 1 6.255865533581967e-01 6.255865533297177e-01 2.84790e-11 2.29038e-10 2 -3.301543831744865e+00 -3.301543831745911e+00 1.04627e-12 1.79257e-10 3 -3.170300941736791e+00 -3.170300941740606e+00 3.81517e-12 6.13567e-11 ----------------------------------------------------------------------------------------------------- 25 B 1 -3.951928310686249e+00 -3.951928310688516e+00 2.26708e-12 2.07780e-11 2 2.687890404637985e-01 2.687890404764240e-01 1.26256e-11 5.62992e-11 3 -7.863098902232890e-01 -7.863098902138373e-01 9.45166e-12 1.62618e-11 ----------------------------------------------------------------------------------------------------- 26 B 1 -2.050507483682313e+00 -2.050507483698726e+00 1.64126e-11 2.22945e-10 2 3.055898843106411e+00 3.055898843108749e+00 2.33769e-12 9.54703e-12 3 3.430088927938038e-01 3.430088927741398e-01 1.96640e-11 1.68599e-10 ----------------------------------------------------------------------------------------------------- 27 B 1 6.445406113265774e+00 6.445406113272298e+00 6.52367e-12 4.65826e-10 * 2 -4.909985462736157e+00 -4.909985462731907e+00 4.24993e-12 1.12915e-10 3 3.031105452374508e+00 3.031105452374670e+00 1.62093e-13 5.89573e-11 ----------------------------------------------------------------------------------------------------- 28 B 1 -2.411213168326952e+00 -2.411213168328971e+00 2.01927e-12 8.12594e-12 2 2.707372934763701e+00 2.707372934764257e+00 5.56000e-13 1.11480e-11 3 -1.240184345289409e+00 -1.240184345289579e+00 1.70308e-13 6.78912e-11 ----------------------------------------------------------------------------------------------------- 29 B 1 2.289664378064962e-02 2.289664378839682e-02 7.74720e-12 3.05710e-11 2 -1.196811475563205e+00 -1.196811475538808e+00 2.43969e-11 1.17593e-10 3 3.891153341860069e+00 3.891153341873918e+00 1.38494e-11 3.58287e-11 ----------------------------------------------------------------------------------------------------- 30 B 1 -2.303231568966978e+00 -2.303231568963229e+00 3.74900e-12 1.36766e-10 2 1.799832251711496e+00 1.799832251710223e+00 1.27298e-12 2.82114e-11 3 -3.241910258186120e+00 -3.241910258199102e+00 1.29821e-11 2.12279e-11 ----------------------------------------------------------------------------------------------------- 31 B 1 -8.436847351757437e-01 -8.436847351765300e-01 7.86260e-13 3.26666e-11 2 -3.980621523658373e+00 -3.980621523658889e+00 5.15588e-13 1.40505e-11 3 2.787867868143354e+00 2.787867868144612e+00 1.25810e-12 1.16207e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 2.907876038934023e+00 2.907876038936583e+00 2.55973e-12 3.03535e-11 2 -1.508126208713843e-01 -1.508126208733258e-01 1.94153e-12 9.17444e-12 3 -6.921931646366117e-02 -6.921931646536139e-02 1.70022e-12 7.46872e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 3.38355e-10 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 = Zr | a0 = 4.5471906661987305 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 4.176226723383355e-01 4.176226723390397e-01 7.04214e-13 4.93561e-11 2 6.832158141604349e-01 6.832158141611250e-01 6.90115e-13 2.40864e-11 3 8.847952855730569e-01 8.847952855700180e-01 3.03890e-12 4.25437e-12 ----------------------------------------------------------------------------------------------------- 2 Zr 1 7.486796194121181e-01 7.486796194057691e-01 6.34903e-12 1.50202e-10 2 7.094947691985765e-01 7.094947691916004e-01 6.97609e-12 4.10785e-11 3 -1.255850718487655e+00 -1.255850718496934e+00 9.27880e-12 6.18834e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 9.215304783016574e-01 9.215304782965394e-01 5.11791e-12 9.03225e-11 2 3.495008403946166e-01 3.495008404017732e-01 7.15661e-12 3.83371e-11 3 1.399627477043629e+00 1.399627477049131e+00 5.50204e-12 2.57927e-11 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -1.382430071628530e-01 -1.382430071624365e-01 4.16528e-13 1.29456e-11 2 -3.528676766673634e-01 -3.528676766679096e-01 5.46230e-13 1.82040e-11 3 1.453618063531994e+00 1.453618063535201e+00 3.20743e-12 9.71132e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.400520123190008e-01 -4.400520123146256e-01 4.37522e-12 1.16035e-09 * 2 1.157412718712272e+00 1.157412718714210e+00 1.93778e-12 7.22773e-11 3 1.305106949682681e+00 1.305106949682471e+00 2.10942e-13 7.17220e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -1.270653896661058e+00 -1.270653896666472e+00 5.41367e-12 3.29543e-11 2 -1.160837201515257e-01 -1.160837201520143e-01 4.88623e-13 1.11329e-11 3 1.035529024167738e+00 1.035529024163438e+00 4.30034e-12 6.17992e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.389338012178346e+00 -1.389338012170777e+00 7.56906e-12 6.60110e-11 2 1.247246069847074e+00 1.247246069847512e+00 4.37428e-13 7.29306e-12 3 5.854495206046432e-02 5.854495206098397e-02 5.19654e-13 4.42635e-12 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.149848739146216e+00 1.149848739145023e+00 1.19393e-12 4.77298e-11 2 -1.330870384317477e+00 -1.330870384306291e+00 1.11864e-11 6.43829e-11 3 1.017583574218498e+00 1.017583574236333e+00 1.78342e-11 1.61735e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 9.341874880555896e-01 9.341874880566967e-01 1.10711e-12 1.10802e-11 2 3.783962201360239e-01 3.783962201338032e-01 2.22072e-12 1.78205e-10 3 4.243770177285000e-01 4.243770177281206e-01 3.79363e-13 1.59380e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -3.348799852881564e-01 -3.348799852858035e-01 2.35290e-12 1.32955e-11 2 -2.441024420336046e-01 -2.441024420274769e-01 6.12768e-12 2.76348e-11 3 5.127106716158708e-01 5.127106716189195e-01 3.04867e-12 1.18708e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -2.203691839295643e+00 -2.203691839297463e+00 1.81943e-12 1.97435e-10 2 -1.355116645860211e+00 -1.355116645857005e+00 3.20610e-12 4.61622e-11 3 1.155601261892473e+00 1.155601261889866e+00 2.60658e-12 7.52707e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 5.882688089392433e-01 5.882688088862020e-01 5.30412e-11 2.89429e-10 2 -3.350782375674745e-01 -3.350782375674503e-01 2.42584e-14 1.74769e-10 3 -3.570371920733987e-01 -3.570371920724854e-01 9.13325e-13 1.06263e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 3.474634704178919e-01 3.474634703989179e-01 1.89740e-11 2.01857e-11 2 -1.666537717691233e+00 -1.666537717720624e+00 2.93912e-11 5.41376e-11 3 -7.429739838106221e-01 -7.429739838098043e-01 8.17790e-13 9.77962e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 3.381095042171209e-01 3.381095042176944e-01 5.73486e-13 2.66229e-11 2 1.868296918428022e-01 1.868296918403546e-01 2.44763e-12 5.84857e-11 3 9.822620666859424e-01 9.822620666953984e-01 9.45599e-12 2.07624e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 8.168263156700205e-02 8.168263156709725e-02 9.52016e-14 2.58359e-10 2 6.676249452455123e-01 6.676249452436918e-01 1.82054e-12 2.87800e-11 3 -1.196575576580136e+00 -1.196575576599960e+00 1.98235e-11 6.90512e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.107006609489601e+00 1.107006609489077e+00 5.24025e-13 9.15557e-12 2 2.518575162712442e+00 2.518575162723101e+00 1.06586e-11 4.63105e-11 3 -2.079455609608698e+00 -2.079455609617039e+00 8.34044e-12 1.64247e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 9.360169148235485e-01 9.360169148217730e-01 1.77558e-12 7.42638e-11 2 8.119185124269362e-01 8.119185124229409e-01 3.99536e-12 9.51539e-11 3 -8.923456682338003e-01 -8.923456682331965e-01 6.03850e-13 7.10697e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -2.899602243658445e+00 -2.899602243654186e+00 4.25926e-12 2.78937e-11 2 1.047709145460176e+00 1.047709145457456e+00 2.71960e-12 2.85039e-12 3 -3.797908169059523e+00 -3.797908169047141e+00 1.23821e-11 1.25498e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 5.888892526721545e-01 5.888892526660658e-01 6.08869e-12 7.76383e-11 2 9.278346897517660e-02 9.278346895554325e-02 1.96334e-11 1.39553e-10 3 -5.931001027108022e-01 -5.931001027131029e-01 2.30072e-12 2.75103e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.677061606313332e-01 -1.677061606335402e-01 2.20698e-12 1.43409e-11 2 -2.783086278541785e-01 -2.783086278472677e-01 6.91081e-12 4.69695e-10 * 3 4.533287074365730e-01 4.533287074435844e-01 7.01139e-12 1.37282e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 9.166440827415461e-01 9.166440827440562e-01 2.51010e-12 2.55731e-11 2 -5.405747438504633e-01 -5.405747438489826e-01 1.48070e-12 5.00208e-11 3 -1.280449502911564e+00 -1.280449502917618e+00 6.05382e-12 3.44385e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -1.602726826225132e-01 -1.602726826453358e-01 2.28226e-11 1.78804e-11 2 -1.523942933276421e+00 -1.523942933281458e+00 5.03775e-12 5.80758e-12 3 -1.092385448827878e+00 -1.092385448830617e+00 2.73870e-12 1.54754e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -8.977714164436145e-01 -8.977714164284392e-01 1.51753e-11 2.09081e-10 2 8.247302397099815e-01 8.247302397177739e-01 7.79243e-12 9.35318e-12 3 -5.284625835602951e-01 -5.284625835638513e-01 3.55627e-12 8.89488e-12 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.186081096484601e+00 2.186081096498099e+00 1.34981e-11 1.05974e-10 2 -6.669643657378592e-01 -6.669643657392020e-01 1.34281e-12 1.21416e-10 3 2.277839045733373e+00 2.277839045663105e+00 7.02673e-11 1.09607e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 3.690302714139001e-01 3.690302714108429e-01 3.05722e-12 9.16709e-11 2 -1.495684509748350e+00 -1.495684509759675e+00 1.13247e-11 3.78850e-11 3 -2.128582032528535e+00 -2.128582032536368e+00 7.83329e-12 1.47780e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -9.308943143694672e-01 -9.308943143670668e-01 2.40041e-12 4.23914e-11 2 1.160510173024751e+00 1.160510173021074e+00 3.67728e-12 1.02317e-10 3 -6.129549137213953e-01 -6.129549137190455e-01 2.34979e-12 5.36062e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -5.791888537896723e-01 -5.791888537973988e-01 7.72649e-12 2.00935e-11 2 -3.961577820118529e-01 -3.961577819898540e-01 2.19989e-11 6.05348e-10 * 3 6.657536286842977e-01 6.657536286519884e-01 3.23093e-11 7.85166e-11 ----------------------------------------------------------------------------------------------------- 28 Zr 1 5.651853029375015e-01 5.651853029320840e-01 5.41744e-12 2.81665e-11 2 8.627646979433570e-01 8.627646979461396e-01 2.78266e-12 2.21009e-11 3 8.713138641823445e-01 8.713138641845293e-01 2.18481e-12 1.59455e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -5.671846698276217e-01 -5.671846698153665e-01 1.22552e-11 7.27377e-11 2 -2.838246011055340e+00 -2.838246011042565e+00 1.27751e-11 4.93352e-11 3 2.638907566689053e+00 2.638907566693669e+00 4.61675e-12 3.67977e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -4.836517347289809e-01 -4.836517347315242e-01 2.54335e-12 9.92094e-11 2 -6.181045116078167e-01 -6.181045116096465e-01 1.82987e-12 3.13981e-11 3 -4.371627456644341e-02 -4.371627455682596e-02 9.61745e-12 1.48040e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 3.679196945116043e-01 3.679196945114457e-01 1.58540e-13 3.07389e-11 2 6.986564330896210e-01 6.986564330843048e-01 5.31619e-12 4.76639e-11 3 1.054682952024013e-01 1.054682952062200e-01 3.81870e-12 2.28570e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.010358084929285e-01 -1.010358084804013e-01 1.25272e-11 3.27439e-11 2 3.612714065514083e-01 3.612714065589442e-01 7.53592e-12 5.16721e-11 3 -6.405696754481426e-01 -6.405696754367807e-01 1.13619e-11 1.24696e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 2.19997e-10 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 = B Zr | a0 = 3.8929189465136007 | (Configuration in file "config-BZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 1.142400893811665e+00 1.142400893810472e+00 1.19327e-12 3.88312e-12 2 1.288419600992739e+00 1.288419600995538e+00 2.79865e-12 2.26028e-11 3 1.855264860476458e+00 1.855264860477513e+00 1.05471e-12 8.27716e-12 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -4.205968984852811e+00 -4.205968984845629e+00 7.18270e-12 3.19123e-11 2 2.624768053286873e+00 2.624768053281511e+00 5.36149e-12 1.24118e-11 3 9.803787804057360e-01 9.803787804061358e-01 3.99791e-13 1.45502e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -2.544888281067271e+00 -2.544888281056317e+00 1.09539e-11 9.23137e-11 2 5.068509845527950e-01 5.068509845476112e-01 5.18374e-12 1.47148e-10 3 3.930110191560683e+00 3.930110191565537e+00 4.85390e-12 1.25798e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 4.260154105341136e+00 4.260154105347245e+00 6.10889e-12 4.59632e-11 2 -5.139875339103877e+00 -5.139875339098309e+00 5.56888e-12 9.62119e-11 3 7.748298196823226e+00 7.748298196794657e+00 2.85691e-11 1.78064e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 7.177677322283119e-01 7.177677322280572e-01 2.54685e-13 1.69875e-11 2 -1.671107975105740e+00 -1.671107975109481e+00 3.74145e-12 2.12186e-11 3 -2.505005078243132e+00 -2.505005078251124e+00 7.99183e-12 2.76672e-11 ----------------------------------------------------------------------------------------------------- 6 B 1 -1.330786633146641e+00 -1.330786633149925e+00 3.28382e-12 9.19687e-12 2 1.944367330274217e-01 1.944367330261554e-01 1.26635e-12 2.06433e-11 3 1.104959558561504e+00 1.104959558561624e+00 1.19238e-13 8.76743e-12 ----------------------------------------------------------------------------------------------------- 7 Zr 1 4.738367909376794e+00 4.738367909370173e+00 6.62048e-12 2.79492e-11 2 -2.955732394729399e+00 -2.955732394734819e+00 5.41966e-12 3.52252e-12 3 -3.028855293433593e-01 -3.028855293416988e-01 1.66051e-12 7.30838e-12 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -8.643427714703259e+00 -8.643427714688329e+00 1.49303e-11 5.68345e-11 2 2.693095802344765e+00 2.693095802343069e+00 1.69598e-12 7.08096e-11 3 -2.937393107695199e+00 -2.937393107696293e+00 1.09424e-12 1.59174e-10 ----------------------------------------------------------------------------------------------------- 9 B 1 1.545215174749398e+00 1.545215174750775e+00 1.37779e-12 6.55853e-12 2 7.038496028666017e-01 7.038496028659811e-01 6.20615e-13 6.23546e-12 3 4.179895978859716e-01 4.179895978864853e-01 5.13645e-13 7.18442e-12 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -4.199630449648565e+00 -4.199630449653640e+00 5.07505e-12 6.27658e-11 2 1.725927378606289e+00 1.725927378605288e+00 1.00164e-12 3.59268e-12 3 -1.778945300350675e+00 -1.778945300346724e+00 3.95106e-12 3.43108e-11 ----------------------------------------------------------------------------------------------------- 11 B 1 1.430890505038340e+00 1.430890505043004e+00 4.66360e-12 1.88366e-10 2 -3.275675921380772e-01 -3.275675921394767e-01 1.39949e-12 1.42926e-11 3 -1.026847164826052e+00 -1.026847164827017e+00 9.65228e-13 2.24709e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -1.593185259616507e-01 -1.593185259620639e-01 4.13142e-13 9.24033e-12 2 -7.567277873938154e-01 -7.567277873976617e-01 3.84626e-12 2.75548e-11 3 9.666844499552635e-01 9.666844499543948e-01 8.68638e-13 1.67838e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 4.126879169611104e+00 4.126879169611461e+00 3.57048e-13 8.81695e-12 2 -5.109814528332791e+00 -5.109814528333239e+00 4.48530e-13 1.85896e-12 3 -1.747921485115504e+00 -1.747921485116783e+00 1.27853e-12 5.33051e-11 ----------------------------------------------------------------------------------------------------- 14 B 1 -9.035762605084767e-01 -9.035762605120583e-01 3.58158e-12 4.37359e-11 2 -7.756745847782820e-01 -7.756745847766875e-01 1.59450e-12 1.46305e-12 3 1.494146360293010e+00 1.494146360291857e+00 1.15263e-12 4.67049e-12 ----------------------------------------------------------------------------------------------------- 15 Zr 1 3.872785380498357e+00 3.872785380503031e+00 4.67404e-12 6.63181e-11 2 5.714147314740591e+00 5.714147314725857e+00 1.47331e-11 1.67431e-11 3 -4.143561953351617e+00 -4.143561953339309e+00 1.23084e-11 1.83684e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -7.864636823154123e-01 -7.864636823198963e-01 4.48397e-12 3.25771e-11 2 1.598114499758071e+00 1.598114499753353e+00 4.71778e-12 1.34470e-11 3 3.012915099926875e+00 3.012915099922918e+00 3.95728e-12 3.13870e-10 * ----------------------------------------------------------------------------------------------------- 17 B 1 5.005315480819772e+00 5.005315480814571e+00 5.20117e-12 5.38272e-11 2 1.157885646855911e+01 1.157885646855312e+01 5.98632e-12 5.52518e-11 3 -3.518372440981299e-01 -3.518372441032951e-01 5.16526e-12 3.79063e-12 ----------------------------------------------------------------------------------------------------- 18 B 1 -6.772728834636623e+00 -6.772728834637719e+00 1.09601e-12 9.79403e-11 2 -2.770734644021455e+00 -2.770734644040862e+00 1.94071e-11 7.51323e-11 3 -4.068828761724745e+00 -4.068828761739985e+00 1.52403e-11 6.05711e-11 ----------------------------------------------------------------------------------------------------- 19 B 1 5.763957000421165e-01 5.763957000410390e-01 1.07747e-12 1.38901e-11 2 2.618974750542092e-02 2.618974750510261e-02 3.18311e-13 2.87688e-11 3 -4.535951049759565e+00 -4.535951049756639e+00 2.92655e-12 3.36096e-11 ----------------------------------------------------------------------------------------------------- 20 B 1 -2.865730358245605e-01 -2.865730358289519e-01 4.39149e-12 1.50184e-11 2 -3.553905312661083e+00 -3.553905312658888e+00 2.19469e-12 1.45902e-10 3 -5.831645953363939e+00 -5.831645953359069e+00 4.86988e-12 7.63301e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -2.082524115001104e+00 -2.082524115004701e+00 3.59712e-12 1.06160e-11 2 -1.843225628267778e+00 -1.843225628251826e+00 1.59519e-11 9.67073e-11 3 4.516821935658894e+00 4.516821935650646e+00 8.24762e-12 4.77849e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 2.807144844960418e+00 2.807144844950856e+00 9.56168e-12 2.17577e-10 2 -5.309752255883816e-01 -5.309752255894614e-01 1.07980e-12 9.49707e-12 3 7.607745392409098e+00 7.607745392408280e+00 8.18012e-13 3.62492e-11 ----------------------------------------------------------------------------------------------------- 23 B 1 -4.870018386439772e-01 -4.870018386410984e-01 2.87886e-12 8.42126e-12 2 3.158080761300586e-01 3.158080761291210e-01 9.37528e-13 1.09510e-10 3 -7.632306150450567e-01 -7.632306150473047e-01 2.24798e-12 1.57441e-11 ----------------------------------------------------------------------------------------------------- 24 B 1 8.329002731823900e-01 8.329002731810677e-01 1.32228e-12 2.60795e-10 * 2 -6.695484624189264e-01 -6.695484624140886e-01 4.83780e-12 1.33553e-10 3 -1.253927022076200e+00 -1.253927022077922e+00 1.72262e-12 8.85980e-12 ----------------------------------------------------------------------------------------------------- 25 Zr 1 2.448235250155793e+00 2.448235250164620e+00 8.82672e-12 9.80727e-12 2 -2.393672568609598e+00 -2.393672568615380e+00 5.78160e-12 1.44444e-11 3 -5.182945282869274e-02 -5.182945283081768e-02 2.12495e-12 8.84867e-12 ----------------------------------------------------------------------------------------------------- 26 B 1 -1.661663224794779e+00 -1.661663224810729e+00 1.59504e-11 3.54195e-10 * 2 -3.147300595591427e-01 -3.147300595576648e-01 1.47793e-12 1.64731e-11 3 -6.510511365665856e-01 -6.510511365772264e-01 1.06407e-11 1.46699e-10 ----------------------------------------------------------------------------------------------------- 27 B 1 -5.915295527941834e-01 -5.915295527943344e-01 1.50990e-13 2.81164e-12 2 1.623103862522989e+00 1.623103862522153e+00 8.36220e-13 1.21292e-11 3 -7.949356173027152e-01 -7.949356173045178e-01 1.80256e-12 8.43814e-12 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.761354714195526e+00 1.761354714193448e+00 2.07745e-12 2.86644e-11 2 -4.593693529531448e-01 -4.593693529508818e-01 2.26297e-12 1.73050e-11 3 -3.674227944579466e-01 -3.674227944584840e-01 5.37403e-13 1.15772e-11 ----------------------------------------------------------------------------------------------------- 29 B 1 6.016153314374092e-01 6.016153314423761e-01 4.96692e-12 9.69419e-11 2 1.188204005299085e+00 1.188204005309063e+00 9.97780e-12 2.59916e-06 * 3 5.004176611073609e-01 5.004176611100780e-01 2.71716e-12 4.37703e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 3.282306593178191e+00 3.282306593147863e+00 3.03282e-11 2.29936e-10 2 -1.059932854649934e+00 -1.059932854659329e+00 9.39471e-12 7.86313e-11 3 -1.745649605488633e+00 -1.745649605493888e+00 5.25513e-12 2.56541e-11 ----------------------------------------------------------------------------------------------------- 31 B 1 -1.028949143734559e+00 -1.028949143717104e+00 1.74554e-11 1.03005e-10 2 1.067031967614172e+00 1.067031967610795e+00 3.37685e-12 3.77542e-11 3 -1.178700357887920e+00 -1.178700357877016e+00 1.09035e-11 1.57983e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -3.464698780992852e+00 -3.464698780995903e+00 3.05089e-12 2.19331e-11 2 -2.516209787495547e+00 -2.516209787507762e+00 1.22156e-11 1.26095e-11 3 1.901837144461588e+00 1.901837144460155e+00 1.43285e-12 8.50653e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 4.09988e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.38355e-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 3.38355e-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.