!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 Supported species : Cu Fe random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.745433797343044e-01 2.745433797468638e-01 1.25594e-11 3.11172e-11 2 -5.595297820560207e-01 -5.595297820549122e-01 1.10845e-12 1.34317e-10 3 -8.170859627321043e-01 -8.170859627699554e-01 3.78511e-11 9.10597e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222630192352e+00 -2.230222630178172e+00 1.41807e-11 7.32410e-11 2 2.177954294281902e+00 2.177954294284057e+00 2.15516e-12 2.06168e-11 3 5.775715298678857e-01 5.775715298650507e-01 2.83507e-12 4.17479e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280974277197e+00 1.194280974279986e+00 2.78977e-12 1.85776e-11 2 3.786803570133325e-01 3.786803570167926e-01 3.46012e-12 1.31342e-10 3 -4.266925646736679e-01 -4.266925646788538e-01 5.18591e-12 3.85739e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123419700094e-01 6.700123419644815e-01 5.52791e-12 1.99444e-09 * 2 1.044210745105748e+00 1.044210745130228e+00 2.44804e-11 2.12206e-11 3 9.550672962261660e-01 9.550672962238936e-01 2.27240e-12 6.32411e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674601628760e+00 1.031674601626258e+00 2.50178e-12 6.25693e-11 2 -2.212814528525098e+00 -2.212814528518991e+00 6.10711e-12 7.05471e-11 3 5.120031497029663e-01 5.120031497071331e-01 4.16678e-12 9.77954e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184312117197179e-01 1.184312117289712e-01 9.25326e-12 6.02968e-11 2 1.095462401432048e+00 1.095462401438729e+00 6.68021e-12 5.17206e-11 3 1.880277507004906e-01 1.880277506992430e-01 1.24761e-12 3.92776e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446221271679e+00 1.151446221256868e+00 1.48117e-11 7.77529e-11 2 -3.122530986970882e+00 -3.122530986937682e+00 3.31992e-11 3.33387e-11 3 -3.229736313293790e+00 -3.229736313269075e+00 2.47149e-11 1.72413e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251624818760e+00 -2.152251624841476e+00 2.27169e-11 1.57181e-11 2 -7.771366105638252e-01 -7.771366105739769e-01 1.01517e-11 2.02478e-10 3 -7.346893576396191e-01 -7.346893576695883e-01 2.99692e-11 3.74002e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278451557975945e-02 -1.278451557020345e-02 9.55600e-12 6.39397e-10 2 -1.202047279508019e+00 -1.202047279481542e+00 2.64764e-11 2.74593e-10 3 -3.636053287291564e-01 -3.636053287283524e-01 8.04024e-13 8.73118e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061798308087e+00 -1.265061798297276e+00 1.08111e-11 5.57933e-10 2 1.373322470566937e+00 1.373322470507808e+00 5.91294e-11 1.99884e-10 3 -1.513021876775570e+00 -1.513021876781853e+00 6.28275e-12 2.43343e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660992388296481e-01 -3.660992388440303e-01 1.43823e-11 1.27458e-10 2 -1.526232123815146e+00 -1.526232123820520e+00 5.37415e-12 1.83978e-10 3 3.822281410616429e-01 3.822281410847212e-01 2.30783e-11 1.05010e-08 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245283531440227e-01 3.245283531671555e-01 2.31328e-11 6.40551e-09 * 2 7.671033472120464e-01 7.671033472118276e-01 2.18825e-13 3.69630e-11 3 6.709628189395491e-01 6.709628189491125e-01 9.56335e-12 8.67278e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171373908268712e+00 -1.171373908251198e+00 1.75133e-11 2.31684e-10 2 -2.577520287513674e+00 -2.577520287576427e+00 6.27534e-11 1.36099e-10 3 -3.321806603791901e+00 -3.321806603823699e+00 3.17981e-11 1.95465e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439247958804759e-01 2.439247958968026e-01 1.63266e-11 1.30202e-09 * 2 9.730163348795610e-01 9.730163348987776e-01 1.92166e-11 8.72004e-11 3 -1.608123414120059e-01 -1.608123414106109e-01 1.39502e-12 4.80376e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981312878023780e+00 2.981312877929084e+00 9.46967e-11 3.12425e-10 2 -1.424094790869627e+00 -1.424094790828436e+00 4.11908e-11 4.85529e-10 3 1.239371827758944e+00 1.239371827772493e+00 1.35489e-11 1.05290e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763363839813e+00 1.345763363833397e+00 6.41598e-12 9.70890e-11 2 2.082462513090631e+00 2.082462513116123e+00 2.54921e-11 8.69136e-11 3 1.631425074542906e+00 1.631425074575507e+00 3.26013e-11 8.82697e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766585369633743e-01 -6.766585369516293e-01 1.17450e-11 1.95715e-11 2 -6.174129784764505e-01 -6.174129784919217e-01 1.54712e-11 1.69604e-11 3 -4.965883521309116e-01 -4.965883521723961e-01 4.14845e-11 1.16488e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174665071497e-01 6.775174665531878e-01 4.60381e-11 1.25208e-10 2 1.068562651160894e+00 1.068562651169318e+00 8.42415e-12 1.37701e-10 3 -2.710241029755106e-01 -2.710241029311750e-01 4.43356e-11 3.70360e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306008134894606e-01 5.306008134724204e-01 1.70403e-11 5.16214e-09 * 2 2.035763794244483e-01 2.035763793403585e-01 8.40898e-11 7.63465e-10 3 -2.419492974370145e-01 -2.419492974127356e-01 2.42789e-11 1.09962e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573111382677126e-01 1.573111382571775e-01 1.05351e-11 3.20547e-10 2 1.159066857087585e+00 1.159066857074103e+00 1.34819e-11 1.93140e-10 3 2.442513741706142e-01 2.442513741430867e-01 2.75275e-11 9.49951e-12 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172041444147e+00 -1.981172041346085e+00 9.80620e-11 2.81495e-10 2 -1.312653838249158e-01 -1.312653838181130e-01 6.80284e-12 3.27684e-10 3 1.717357570026212e+00 1.717357569904834e+00 1.21378e-10 2.38843e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122548824512e+00 1.133122548859385e+00 3.48732e-11 1.74523e-10 2 3.124655603417887e+00 3.124655603413934e+00 3.95373e-12 9.50910e-11 3 2.741324787512866e+00 2.741324787512798e+00 6.75016e-14 1.50691e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649646418154531e-01 -6.649646418597478e-01 4.42947e-11 4.09048e-10 2 4.975395933194559e-01 4.975395933312375e-01 1.17816e-11 4.41897e-11 3 -5.934434449837348e-01 -5.934434450364334e-01 5.26986e-11 1.53702e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218384884506e-01 4.480218384109311e-01 7.75195e-11 2.31772e-10 2 -2.153418225771034e-01 -2.153418226087388e-01 3.16354e-11 1.58454e-10 3 -7.389792420287212e-01 -7.389792421224791e-01 9.37579e-11 3.78778e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532478732534e+00 -1.820532478698099e+00 3.44351e-11 5.09047e-10 2 -1.111381117607894e+00 -1.111381117559765e+00 4.81286e-11 1.68478e-10 3 2.132989033807757e-01 2.132989033330185e-01 4.77572e-11 1.41130e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976138385057e+00 -1.034976138426722e+00 4.16644e-11 3.11190e-10 2 1.595437433457798e+00 1.595437433436133e+00 2.16653e-11 4.95127e-10 3 -2.037243582692258e+00 -2.037243582709261e+00 1.70028e-11 2.77276e-08 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081308978222526e+00 2.081308978247171e+00 2.46443e-11 1.10995e-10 2 -3.762635274925514e+00 -3.762635274897978e+00 2.75362e-11 1.17634e-10 3 1.498109120254139e+00 1.498109120214773e+00 3.93661e-11 8.64908e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025805229884e+00 -1.666025805218799e+00 1.10854e-11 1.89581e-09 * 2 1.770745370627270e+00 1.770745370643366e+00 1.60969e-11 2.10888e-10 3 -3.258037772921600e-01 -3.258037772677960e-01 2.43640e-11 2.72944e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777094497039e+00 -1.050777094408061e+00 8.89779e-11 5.35602e-10 2 -9.031986992509551e-01 -9.031986991925675e-01 5.83876e-11 7.62165e-11 3 1.872393072924642e-01 1.872393072912902e-01 1.17401e-12 4.02193e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931839011344896e-01 -2.931839011213371e-01 1.31525e-11 3.85026e-11 2 8.245221845390371e-01 8.245221845352657e-01 3.77143e-12 1.37874e-10 3 5.521839021173441e-01 5.521839021048194e-01 1.25248e-11 1.42497e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780474150127139e-01 7.780474150287937e-01 1.60798e-11 2.69775e-10 2 -9.806248743089876e-01 -9.806248743059713e-01 3.01625e-12 3.15052e-10 3 7.261834107178274e-01 7.261834107111389e-01 6.68854e-12 1.00159e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244236033897009e+00 1.244236033926879e+00 2.98699e-11 1.12016e-09 2 9.874480041775273e-01 9.874480041702632e-01 7.26408e-12 5.15456e-09 * 3 1.235876184315331e+00 1.235876184318031e+00 2.69940e-12 1.58785e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 7.47467e-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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.566409223487502e-01 -2.566409223485282e-01 2.22045e-13 7.89521e-11 2 1.777782685384155e-01 1.777782685506432e-01 1.22277e-11 2.37622e-10 3 -4.965339378247572e-01 -4.965339378592269e-01 3.44697e-11 1.84083e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.625139709751963e-01 2.625139709632958e-01 1.19005e-11 1.01272e-10 2 3.798516537148913e-01 3.798516536769367e-01 3.79546e-11 1.15067e-10 3 -3.541651016669577e-01 -3.541651017137027e-01 4.67450e-11 2.28525e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.525654787329317e+00 2.525654787314156e+00 1.51603e-11 2.03891e-10 2 -1.675758908608953e+00 -1.675758908610970e+00 2.01705e-12 1.08880e-10 3 1.205811705863153e+00 1.205811705859971e+00 3.18234e-12 1.00569e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.463622347582927e+00 -1.463622347548592e+00 3.43345e-11 5.46789e-11 2 2.031436742241783e+00 2.031436742247717e+00 5.93392e-12 2.80735e-11 3 7.041987765642996e-01 7.041987765685062e-01 4.20652e-12 5.50163e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.124166792495833e-01 -2.124166792481394e-01 1.44390e-12 1.24834e-10 2 6.560806820631737e-01 6.560806820630318e-01 1.41887e-13 1.80041e-09 3 8.290912449273177e-01 8.290912449253603e-01 1.95732e-12 3.98179e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.687663799013815e-01 -7.687663799045794e-01 3.19789e-12 1.32548e-05 * 2 3.530823940086896e-01 3.530823940447360e-01 3.60464e-11 2.86811e-11 3 7.143060466154766e-01 7.143060466143308e-01 1.14575e-12 1.71848e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.862769906247044e-01 1.862769906214557e-01 3.24876e-12 1.55162e-10 2 7.730530054509329e-01 7.730530054628257e-01 1.18928e-11 5.15081e-11 3 -8.815466664899551e-01 -8.815466665514516e-01 6.14966e-11 1.52734e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.790496312710866e+00 1.790496312663074e+00 4.77915e-11 9.15565e-11 2 -1.697724438917512e+00 -1.697724438953674e+00 3.61620e-11 3.69758e-11 3 -9.207996212350191e-01 -9.207996211941638e-01 4.08553e-11 7.00386e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.269423845018231e-01 -3.269423844940098e-01 7.81331e-12 3.16505e-10 2 -4.331009127498611e+00 -4.331009127524124e+00 2.55138e-11 5.35101e-11 3 -2.783794479801683e+00 -2.783794479893579e+00 9.18958e-11 2.77622e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.135828190375110e+00 2.135828190372601e+00 2.50822e-12 1.44711e-10 2 -1.631434814198785e-02 -1.631434815963627e-02 1.76484e-11 1.98103e-10 3 -8.589628911485012e-01 -8.589628911551689e-01 6.66767e-12 1.17574e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.518831775204175e+00 -3.518831775190840e+00 1.33356e-11 1.20064e-10 2 1.086801490599884e+00 1.086801490643684e+00 4.38001e-11 8.97491e-11 3 -3.551151408365123e+00 -3.551151408293057e+00 7.20664e-11 3.12697e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -7.155057139426340e-01 -7.155057139551683e-01 1.25343e-11 1.31723e-10 2 3.505753030237670e+00 3.505753030291980e+00 5.43103e-11 1.78243e-10 3 4.715615453612352e+00 4.715615453674906e+00 6.25544e-11 6.22738e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.043769937349819e-01 -1.043769937296910e-01 5.29085e-12 5.67016e-10 2 -2.918489731766639e-01 -2.918489731565058e-01 2.01581e-11 1.02327e-10 3 1.104992325651494e+00 1.104992325631712e+00 1.97822e-11 1.98711e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.481530321762343e-01 -3.481530321766896e-01 4.55247e-13 9.40694e-10 2 -3.024293337445118e-01 -3.024293337326527e-01 1.18590e-11 5.25159e-10 3 5.709848583411248e-01 5.709848583549905e-01 1.38657e-11 4.60995e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.721971656016179e-01 -8.721971655943267e-01 7.29117e-12 7.37522e-11 2 4.935111824095140e-01 4.935111824244479e-01 1.49338e-11 6.04907e-11 3 -4.641632057203500e-01 -4.641632056512897e-01 6.90603e-11 2.01502e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.632390724645423e-01 2.632390724937352e-01 2.91929e-11 6.61249e-11 2 -9.439679376125421e-01 -9.439679376271161e-01 1.45740e-11 1.75149e-10 3 -8.002245404893672e-01 -8.002245404903569e-01 9.89653e-13 2.68732e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.180615805790508e-01 3.180615805849312e-01 5.88041e-12 4.21586e-10 2 5.018519981299073e-01 5.018519981373699e-01 7.46259e-12 2.06803e-11 3 -3.580677797754383e-01 -3.580677797820220e-01 6.58368e-12 1.37415e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -5.462188808063299e-02 -5.462188816619648e-02 8.55635e-11 4.62008e-10 2 -3.082203595905310e+00 -3.082203595988950e+00 8.36398e-11 3.83594e-10 3 -2.283501201840536e+00 -2.283501201815614e+00 2.49223e-11 7.30791e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 6.565717936666868e-01 6.565717937155476e-01 4.88608e-11 2.41308e-10 2 5.136760053884157e-01 5.136760053996547e-01 1.12390e-11 5.56950e-10 3 -1.956335568808454e-01 -1.956335568285446e-01 5.23007e-11 9.24780e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.946932113067122e+00 -1.946932113220582e+00 1.53460e-10 1.95823e-10 2 -3.222585604868591e-02 -3.222585608715268e-02 3.84668e-11 3.38918e-12 3 1.512081303453833e+00 1.512081303429105e+00 2.47278e-11 2.42901e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.257580939447005e+00 -2.257580939415929e+00 3.10756e-11 1.12966e-08 * 2 -7.329676135142176e-01 -7.329676134995358e-01 1.46818e-11 2.02121e-10 3 1.053869996262311e+00 1.053869996225031e+00 3.72802e-11 1.03245e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.815688601341132e+00 1.815688601304220e+00 3.69127e-11 6.08863e-10 2 8.215627026664706e-01 8.215627026330873e-01 3.33833e-11 1.19653e-09 3 -9.719265982785956e-01 -9.719265983226927e-01 4.40971e-11 6.76616e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.631235733180835e-01 -6.631235733187290e-01 6.45484e-13 7.59776e-11 2 4.928634792388519e-01 4.928634792358115e-01 3.04040e-12 2.75956e-06 * 3 -4.885362833943902e-01 -4.885362833594133e-01 3.49769e-11 4.59041e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.928615478523725e-01 -7.928615479258982e-01 7.35257e-11 5.30251e-10 2 -4.686529980529925e-01 -4.686529980193322e-01 3.36604e-11 9.33716e-11 3 1.743538082866119e+00 1.743538082912455e+00 4.63360e-11 1.94634e-09 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 4.101541342995113e-01 4.101541343321312e-01 3.26199e-11 6.59245e-09 * 2 3.159858322933634e-01 3.159858324249193e-01 1.31556e-10 2.79716e-10 3 1.630574590877931e-01 1.630574591387801e-01 5.09871e-11 8.01027e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.230161661251868e-01 -2.230161661066403e-01 1.85466e-11 1.89586e-10 2 7.269063202403013e-02 7.269063198063408e-02 4.33961e-11 7.96025e-09 * 3 6.550000750416223e-01 6.550000750610460e-01 1.94237e-11 2.34204e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -9.673011043361304e-01 -9.673011042972068e-01 3.89235e-11 1.14280e-09 2 2.154205715731476e-01 2.154205714840720e-01 8.90756e-11 6.49666e-10 3 1.127630181555380e+00 1.127630181521214e+00 3.41658e-11 1.27047e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.498359900396382e-01 7.498359900286158e-01 1.10224e-11 7.45160e-10 2 -6.119262709632201e-01 -6.119262709699127e-01 6.69265e-12 1.52936e-10 3 -6.586947887944254e-01 -6.586947888001837e-01 5.75828e-12 7.85146e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.538414053337372e+00 5.538414053316023e+00 2.13491e-11 1.82709e-09 2 3.156726206315597e+00 3.156726206352288e+00 3.66911e-11 4.10977e-10 3 1.626978176363218e+00 1.626978176285832e+00 7.73865e-11 2.62870e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.327679442193052e-01 2.327679441961701e-01 2.31350e-11 2.92483e-10 2 -6.908460149524931e-01 -6.908460150460763e-01 9.35833e-11 1.65075e-10 3 -6.482044569643921e-01 -6.482044569992131e-01 3.48210e-11 9.09971e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.168333168495494e-01 -5.168333168693736e-01 1.98243e-11 8.88175e-10 2 -8.840386377320031e-02 -8.840386377190154e-02 1.29877e-12 6.00992e-06 * 3 -1.060756542958342e+00 -1.060756542946990e+00 1.13520e-11 5.31189e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -8.757793786422413e-01 -8.757793786327067e-01 9.53460e-12 2.39324e-10 2 -5.818465959838368e-01 -5.818465960536318e-01 6.97949e-11 2.43453e-10 3 4.950737542318275e-02 4.950737536142656e-02 6.17562e-11 5.51614e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.56647e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Fe | a0 = 3.636635879769438 | (Configuration in file "config-CuFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.805265297494279e+00 -1.805265297496284e+00 2.00551e-12 5.34470e-11 2 -7.112945831519335e-01 -7.112945831383992e-01 1.35343e-11 8.29472e-11 3 -1.812081605938574e+00 -1.812081605886944e+00 5.16300e-11 3.95370e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.164059212819948e-01 9.164059212320438e-01 4.99510e-11 3.78935e-11 2 2.852583974436387e-01 2.852583974449403e-01 1.30157e-12 3.81045e-10 3 -6.074598307965200e-01 -6.074598307807267e-01 1.57933e-11 4.45320e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.190921098567544e+00 2.190921098570319e+00 2.77511e-12 1.24703e-09 * 2 -3.804529846462454e-01 -3.804529846371331e-01 9.11238e-12 4.01820e-11 3 2.610273653886506e+00 2.610273653910070e+00 2.35643e-11 2.40466e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -2.297346841625761e-02 -2.297346841976297e-02 3.50536e-12 5.61562e-11 2 1.226313358962035e+00 1.226313358957358e+00 4.67626e-12 6.07061e-10 3 4.933488732357374e-01 4.933488731993970e-01 3.63404e-11 2.69828e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -6.229903818406347e-01 -6.229903818521709e-01 1.15362e-11 2.75665e-10 2 1.952182113146204e-01 1.952182112959057e-01 1.87147e-11 1.83121e-10 3 5.536593496334686e-01 5.536593496233778e-01 1.00908e-11 3.51662e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 5.417005800725478e-01 5.417005800770920e-01 4.54414e-12 2.37978e-10 2 -3.510485595967777e-02 -3.510485597769618e-02 1.80184e-11 6.69748e-11 3 7.314778517583720e-01 7.314778517168090e-01 4.15630e-11 4.02016e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.148727796225961e-01 -6.148727796513348e-01 2.87387e-11 3.93036e-10 2 3.690459353494198e-01 3.690459352940159e-01 5.54038e-11 5.26017e-11 3 -5.982026974845669e-01 -5.982026974915453e-01 6.97842e-12 9.33692e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -5.597080341187142e-01 -5.597080341614877e-01 4.27736e-11 4.30832e-10 2 -1.155481389937181e+00 -1.155481389918988e+00 1.81926e-11 1.43090e-10 3 -1.288844042037107e+00 -1.288844042040550e+00 3.44258e-12 7.47939e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.922043005208073e+00 -1.922043005226689e+00 1.86164e-11 1.24974e-10 2 -1.850933590333256e+00 -1.850933590373045e+00 3.97893e-11 5.86622e-11 3 -1.936379855290388e+00 -1.936379855286310e+00 4.07807e-12 2.15810e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.500321817807043e+00 1.500321817850004e+00 4.29607e-11 8.92797e-11 2 7.901684185683113e-01 7.901684185704948e-01 2.18348e-12 6.78621e-10 3 -1.292946528816730e+00 -1.292946528817239e+00 5.09592e-13 1.32943e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.594115860053991e+00 1.594115859980230e+00 7.37610e-11 1.86799e-10 2 -2.465995588313085e+00 -2.465995588299921e+00 1.31641e-11 3.29837e-10 3 1.993213609311259e+00 1.993213609342877e+00 3.16183e-11 3.66682e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.483527093288172e+00 -1.483527093280560e+00 7.61169e-12 6.62979e-11 2 2.011667041127721e+00 2.011667041144354e+00 1.66325e-11 2.39057e-10 3 2.370098877334482e+00 2.370098877326992e+00 7.49001e-12 4.36327e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.368616470662777e-01 -2.368616470410099e-01 2.52678e-11 8.03486e-11 2 1.029490136286123e+00 1.029490136306987e+00 2.08640e-11 1.62673e-10 3 2.061002948710158e-01 2.061002948913575e-01 2.03417e-11 3.71359e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.353339652930636e-01 4.353339652731312e-01 1.99324e-11 1.00010e-10 2 1.867489374906244e+00 1.867489374928262e+00 2.20175e-11 5.47637e-11 3 -2.797096460653977e+00 -2.797096460725701e+00 7.17235e-11 1.11546e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 8.692097818473749e-01 8.692097817765819e-01 7.07929e-11 3.46460e-10 2 -2.967144613566847e+00 -2.967144613563033e+00 3.81339e-12 2.87862e-10 3 2.241137949127057e+00 2.241137949112396e+00 1.46612e-11 1.09220e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.484174496976175e+00 -1.484174497008283e+00 3.21081e-11 4.09658e-10 2 1.159466302517793e+00 1.159466302415496e+00 1.02297e-10 1.93850e-10 3 6.612191290980153e-01 6.612191291163961e-01 1.83809e-11 2.27593e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.017304657261922e+00 -1.017304657268503e+00 6.58162e-12 7.72038e-11 2 -1.531111331667483e+00 -1.531111331723920e+00 5.64377e-11 1.57454e-09 * 3 -1.598774616674302e+00 -1.598774616658990e+00 1.53118e-11 1.31544e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -6.305997635186904e-01 -6.305997636150996e-01 9.64092e-11 1.43364e-08 * 2 2.407976716935308e+00 2.407976716975853e+00 4.05453e-11 1.15824e-10 3 -3.633663264053180e+00 -3.633663264005706e+00 4.74736e-11 9.13687e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -5.568500904775232e-01 -5.568500904963928e-01 1.88696e-11 1.65239e-09 * 2 -2.442569874069282e+00 -2.442569874120840e+00 5.15583e-11 1.34519e-10 3 3.195546726204088e+00 3.195546726229330e+00 2.52420e-11 1.57959e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.978661956062669e-02 7.978661956314058e-02 2.51389e-12 6.39619e-11 2 9.960009658853302e-01 9.960009658907883e-01 5.45819e-12 7.68444e-11 3 9.037370384085598e-01 9.037370384185645e-01 1.00047e-11 6.30309e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.431070871747169e+00 1.431070871671903e+00 7.52665e-11 4.03053e-10 2 -1.793532964541303e+00 -1.793532964492514e+00 4.87888e-11 2.12743e-10 3 -1.684063578347928e+00 -1.684063578276044e+00 7.18834e-11 1.72968e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.288031178718238e-01 7.288031177791390e-01 9.26849e-11 2.98988e-10 2 -5.329110207472607e-01 -5.329110208182167e-01 7.09560e-11 1.98502e-10 3 -9.910233148249082e-01 -9.910233147915829e-01 3.33253e-11 2.54597e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.071298537179743e+00 1.071298537163693e+00 1.60503e-11 9.45930e-11 2 -1.206597116879620e+00 -1.206597116956116e+00 7.64961e-11 1.77722e-10 3 4.008800002521267e-01 4.008800003179419e-01 6.58152e-11 1.71794e-09 * ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.458008381678815e-01 9.458008381614793e-01 6.40221e-12 7.55649e-10 2 9.444196761005215e-01 9.444196760533918e-01 4.71296e-11 3.19143e-10 3 1.190523644893493e+00 1.190523644898774e+00 5.28089e-12 7.83571e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.207059772312929e+00 -1.207059772313164e+00 2.34923e-13 3.10751e-10 2 5.043095812391913e-01 5.043095813158071e-01 7.66157e-11 2.19514e-10 3 -6.846445385314802e-01 -6.846445385781984e-01 4.67182e-11 2.68011e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.907573395479190e+00 2.907573395509837e+00 3.06470e-11 9.72384e-09 * 2 9.953171478869089e-01 9.953171479102090e-01 2.33000e-11 1.15361e-10 3 -4.007255215978198e+00 -4.007255216028682e+00 5.04841e-11 2.40418e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -3.383716507206981e+00 -3.383716507137999e+00 6.89813e-11 1.07620e-09 * 2 -1.391102052052634e-02 -1.391102047773394e-02 4.27924e-11 2.90778e-10 3 2.965443242319265e+00 2.965443242275450e+00 4.38147e-11 2.29547e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.221637995248131e+00 -2.221637995271760e+00 2.36291e-11 2.07843e-11 2 -6.263381551075213e-01 -6.263381551062331e-01 1.28819e-12 4.38354e-11 3 2.624827617237015e+00 2.624827617228106e+00 8.90932e-12 1.86104e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.974272431164061e+00 1.974272431018181e+00 1.45881e-10 2.22006e-10 2 9.653196214629556e-01 9.653196214123524e-01 5.06032e-11 3.61265e-10 3 -1.279570371057550e+00 -1.279570370999257e+00 5.82927e-11 1.36817e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.878877368823485e-01 -6.878877368665428e-01 1.58057e-11 2.21921e-10 2 -6.867190645046913e-02 -6.867190642137709e-02 2.90920e-11 1.25745e-10 3 -6.871195190547971e-01 -6.871195190896452e-01 3.48481e-11 2.27411e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -5.955378170429830e-02 -5.955378171529786e-02 1.09996e-11 9.44442e-11 2 8.877725919431485e-01 8.877725919060671e-01 3.70814e-11 1.40824e-10 3 1.600012257609346e+00 1.600012257630759e+00 2.14124e-11 7.26937e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.330411672549946e+00 1.330411672560674e+00 1.07283e-11 3.23604e-10 2 1.146817517962420e+00 1.146817517949438e+00 1.29821e-11 9.76188e-11 3 1.576253243604001e-01 1.576253243740176e-01 1.36175e-11 3.88053e-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 = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 3.07615e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.07615e-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 3.07615e-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.