!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeShim_2004_NiCu__MO_409065472403_002 Supported species : Cu Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.802305036285645e+00 -1.802305036282772e+00 2.87326e-12 2.98830e-11 2 3.312368745502601e-01 3.312368745186935e-01 3.15666e-11 4.47422e-11 3 -1.713300062980399e+00 -1.713300062978071e+00 2.32769e-12 1.77300e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.221669649017856e+00 1.221669649007886e+00 9.96936e-12 2.99698e-11 2 2.643913825447134e-01 2.643913825253936e-01 1.93198e-11 1.96750e-10 3 -1.277440391868809e+00 -1.277440391858029e+00 1.07794e-11 3.48639e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 2.776800477442771e+00 2.776800477460262e+00 1.74909e-11 1.23954e-09 * 2 -2.355267966798683e+00 -2.355267966857406e+00 5.87232e-11 6.72636e-09 * 3 2.862646012751742e+00 2.862646012726538e+00 2.52038e-11 1.61614e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.127110982988807e+00 -1.127110983001327e+00 1.25198e-11 2.64626e-10 2 9.296425675220168e-01 9.296425675375058e-01 1.54891e-11 5.99091e-11 3 1.830837081340020e+00 1.830837081331406e+00 8.61400e-12 4.12748e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.443209722887851e-02 6.443209721342089e-02 1.54576e-11 7.96908e-11 2 8.896856264934381e-01 8.896856264924377e-01 1.00042e-12 4.66371e-10 3 6.740487004400751e-01 6.740487004786767e-01 3.86016e-11 4.19298e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.757722945480572e-02 -1.757722944306733e-02 1.17384e-11 6.48709e-11 2 4.212344374838504e+00 4.212344374811323e+00 2.71809e-11 3.19320e-10 3 -3.472104396805039e+00 -3.472104396800459e+00 4.57989e-12 2.23354e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 9.519685791414539e-01 9.519685790588459e-01 8.26080e-11 1.82671e-10 2 -4.143336873930378e+00 -4.143336874026462e+00 9.60840e-11 1.25896e-10 3 1.844404400434257e+00 1.844404400432766e+00 1.49125e-12 2.66322e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.110768636683277e+00 1.110768636854883e+00 1.71606e-10 2.02082e-10 2 1.840527168720998e+00 1.840527168502317e+00 2.18680e-10 5.27157e-10 3 -2.008768876104220e+00 -2.008768876162671e+00 5.84510e-11 2.11427e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.730731851881617e+00 -1.730731851910719e+00 2.91018e-11 1.79111e-10 2 -7.417631304685285e+00 -7.417631304677283e+00 8.00249e-12 2.86048e-10 3 -5.910497826614387e+00 -5.910497826608118e+00 6.26876e-12 1.45962e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.613347553613520e+00 1.613347553626804e+00 1.32840e-11 1.61624e-10 2 1.409283125527643e+00 1.409283125513334e+00 1.43094e-11 1.45439e-10 3 -1.212396473022749e+00 -1.212396472989298e+00 3.34515e-11 8.93099e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -4.247851411840748e+00 -4.247851411796750e+00 4.39977e-11 1.00377e-10 2 8.132642938213084e-01 8.132642938791750e-01 5.78666e-11 6.33007e-10 3 -4.956295809136379e+00 -4.956295809116784e+00 1.95950e-11 1.76328e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.176278040244844e-01 -5.176278039986402e-01 2.58442e-11 2.99754e-10 2 6.153497823431398e+00 6.153497823418763e+00 1.26352e-11 1.08971e-10 3 7.587239680637197e+00 7.587239680630836e+00 6.36025e-12 3.30848e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 8.287735694065423e-01 8.287735694137737e-01 7.23133e-12 7.96871e-11 2 -8.012942015957959e-01 -8.012942015953090e-01 4.86944e-13 8.40944e-11 3 1.063897326267589e+00 1.063897326260265e+00 7.32459e-12 6.09331e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.775499210239696e-01 -1.775499210426722e-01 1.87026e-11 1.19709e-11 2 -5.547766940094179e-01 -5.547766940081409e-01 1.27698e-12 7.09681e-11 3 7.312190969439717e-01 7.312190969891886e-01 4.52169e-11 9.88769e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -8.884298991138759e-01 -8.884298991582110e-01 4.43351e-11 9.25048e-09 * 2 1.341314974845577e+00 1.341314974820048e+00 2.55287e-11 2.46200e-10 3 -1.082467219061209e+00 -1.082467219033552e+00 2.76565e-11 3.32113e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.895570544342849e+00 -1.895570544283310e+00 5.95397e-11 3.09713e-10 2 -1.174794624581088e+00 -1.174794624581381e+00 2.93543e-13 2.37287e-10 3 -9.481348779222737e-01 -9.481348778941013e-01 2.81724e-11 2.71693e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.593519001707517e+00 -1.593519001711400e+00 3.88289e-12 2.53200e-10 2 9.599896606623175e-01 9.599896606355849e-01 2.67326e-11 1.36184e-10 3 -2.418747956546316e+00 -2.418747956519533e+00 2.67835e-11 3.39571e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.176077623577216e-01 -1.176077625026921e-01 1.44970e-10 3.55713e-08 * 2 -7.113950940642762e+00 -7.113950940584107e+00 5.86544e-11 6.52716e-10 3 -4.078417765424631e+00 -4.078417765428310e+00 3.67884e-12 9.46858e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.604719849099532e+00 2.604719849087825e+00 1.17066e-11 4.00475e-11 2 2.811945827531478e-01 2.811945827578850e-01 4.73716e-12 5.02083e-10 3 1.754252038458583e+00 1.754252038485834e+00 2.72509e-11 5.27435e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.631225624710537e+00 -2.631225624736391e+00 2.58535e-11 3.70772e-10 2 -1.128900217938358e+00 -1.128900218023078e+00 8.47205e-11 2.68865e-10 3 2.383631960216220e+00 2.383631960185533e+00 3.06870e-11 1.21935e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -4.121932136241072e+00 -4.121932136384802e+00 1.43730e-10 2.26846e-10 2 -2.853561467208556e+00 -2.853561467240410e+00 3.18541e-11 2.20616e-10 3 3.205967222243639e+00 3.205967222213800e+00 2.98388e-11 8.99318e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.155081766275803e+00 3.155081766260880e+00 1.49232e-11 1.28367e-09 * 2 2.093604378359209e+00 2.093604378379707e+00 2.04974e-11 1.66048e-10 3 -2.199121828310978e+00 -2.199121828436585e+00 1.25607e-10 8.58217e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 5.590066771521669e-01 5.590066771490644e-01 3.10252e-12 2.59227e-11 2 -1.700934838819091e+00 -1.700934838805181e+00 1.39095e-11 2.77878e-10 3 1.022878012448255e+00 1.022878012447215e+00 1.03961e-12 1.54646e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.564196413510593e+00 -3.564196413502982e+00 7.61080e-12 1.87650e-10 2 2.928340087269843e-02 2.928340091095681e-02 3.82584e-11 1.67217e-10 3 2.597367806183397e+00 2.597367806230515e+00 4.71183e-11 1.22068e-08 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.095825421901150e+00 -2.095825421984238e+00 8.30886e-11 3.74452e-11 2 1.481021241629451e+00 1.481021241609279e+00 2.01719e-11 1.00989e-10 3 -2.607435958384422e+00 -2.607435958394138e+00 9.71623e-12 4.39311e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 8.328945151504853e-01 8.328945151687803e-01 1.82950e-11 2.54233e-10 2 6.038894445939293e-02 6.038894442811560e-02 3.12773e-11 2.81018e-10 3 1.356716267239179e+00 1.356716267241123e+00 1.94467e-12 2.43240e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.079282150138038e+00 2.079282150155511e+00 1.74731e-11 3.72992e-10 2 3.689909890306721e+00 3.689909890227129e+00 7.95919e-11 1.31046e-09 * 3 4.243567980817645e+00 4.243567980641100e+00 1.76545e-10 1.82728e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.941717446752158e-01 3.941717446731738e-01 2.04198e-12 1.24953e-10 2 -6.205372976565083e-01 -6.205372976177306e-01 3.87778e-11 2.00984e-10 3 -1.018596450885579e+00 -1.018596450904371e+00 1.87919e-11 8.67457e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 7.896814512570282e+00 7.896814512593645e+00 2.33626e-11 1.45625e-09 * 2 4.159570344375958e+00 4.159570343896553e+00 4.79405e-10 7.84314e-10 3 2.763550449960015e+00 2.763550449896271e+00 6.37441e-11 6.95754e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 7.469104338337096e-01 7.469104338293671e-01 4.34253e-12 3.04270e-10 2 -1.131021151195636e+00 -1.131021151058825e+00 1.36811e-10 4.74179e-10 3 5.810596354374021e-01 5.810596354706041e-01 3.32020e-11 2.06620e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 3.662531906572778e-01 3.662531906468059e-01 1.04719e-11 2.91896e-09 * 2 9.987227491381635e-01 9.987227491264159e-01 1.17476e-11 4.33840e-11 3 -9.714082191574579e-01 -9.714082191504699e-01 6.98797e-12 2.87465e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -6.738343607014113e-01 -6.738343606851942e-01 1.62171e-11 9.57575e-11 2 -9.428658257913543e-01 -9.428658257927078e-01 1.35358e-12 4.18343e-09 * 3 -6.281495595943402e-01 -6.281495596797686e-01 8.54284e-11 3.58542e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 1.30649e-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 Ni | a0 = 3.5665426663130346 | (Configuration in file "config-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -5.499051290563738e-01 -5.499051290560212e-01 3.52607e-13 8.36830e-10 2 6.975532118366414e-01 6.975532118351325e-01 1.50890e-12 3.52444e-11 3 -5.501402918926986e-01 -5.501402918844220e-01 8.27660e-12 7.11430e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.672564634985563e-01 4.672564635024104e-01 3.85414e-12 1.12129e-10 2 -8.341572486379438e-01 -8.341572486221180e-01 1.58258e-11 3.24374e-10 3 7.132868948644923e-01 7.132868948469585e-01 1.75338e-11 5.16154e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.869237972340067e-01 6.869237972415988e-01 7.59215e-12 2.35870e-10 2 6.011795616619673e-01 6.011795616402152e-01 2.17520e-11 1.60298e-10 3 3.969322227321174e-01 3.969322227170595e-01 1.50579e-11 1.97117e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.759220696032683e-01 7.759220696257830e-01 2.25148e-11 5.06564e-09 * 2 -1.415717618796653e+00 -1.415717618770792e+00 2.58615e-11 8.81881e-11 3 9.942947206687880e-01 9.942947207032206e-01 3.44326e-11 5.65282e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.722759429090682e-01 -4.722759429069785e-01 2.08966e-12 1.08665e-10 2 5.455987749722121e-01 5.455987749859130e-01 1.37009e-11 5.16432e-10 3 4.442688994717699e-01 4.442688994933027e-01 2.15328e-11 1.19299e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.822472224567664e-01 -9.822472224504870e-01 6.27942e-12 7.48335e-11 2 1.664135730143807e-01 1.664135729203001e-01 9.40806e-11 5.06286e-11 3 9.998890973691050e-01 9.998890974492578e-01 8.01528e-11 8.91489e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.984137079114089e-01 -4.984137079242087e-01 1.27999e-11 2.38733e-10 2 8.130642446945284e-01 8.130642446558322e-01 3.86963e-11 3.79602e-10 3 -1.479497833356282e-01 -1.479497833003575e-01 3.52708e-11 1.68608e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 8.910202071485404e-01 8.910202071847749e-01 3.62346e-11 5.04937e-10 2 5.965778431766243e-01 5.965778432939332e-01 1.17309e-10 6.49360e-10 3 4.800015771940295e-01 4.800015772271080e-01 3.30784e-11 9.61736e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.415950496709176e-02 2.415950495764024e-02 9.45152e-12 2.35344e-11 2 1.446775559529385e+00 1.446775559497795e+00 3.15903e-11 1.54970e-10 3 -1.144328861446732e+00 -1.144328861442982e+00 3.75056e-12 1.27909e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.513315319179754e-01 3.513315319591638e-01 4.11884e-11 1.23757e-09 * 2 -5.651194241619417e-01 -5.651194241682568e-01 6.31506e-12 1.63548e-09 * 3 -3.686617840038943e-01 -3.686617839521178e-01 5.17765e-11 7.36546e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 7.494193960705245e-02 7.494193960976105e-02 2.70860e-12 3.72866e-10 2 -2.522470566941864e+00 -2.522470566997168e+00 5.53038e-11 1.98167e-10 3 -2.420892816836978e+00 -2.420892816856775e+00 1.97975e-11 1.42923e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.723312393435318e+00 -1.723312393421234e+00 1.40843e-11 1.88357e-10 2 8.996306077744490e-01 8.996306077578016e-01 1.66475e-11 5.94608e-11 3 1.321299248884543e+00 1.321299248871997e+00 1.25469e-11 2.79049e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -6.291669489446378e-01 -6.291669489298232e-01 1.48146e-11 6.29059e-11 2 -7.415426845517166e-01 -7.415426845557919e-01 4.07530e-12 6.42886e-11 3 2.702945996317476e-01 2.702945996397307e-01 7.98317e-12 1.77191e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.585390787998962e-02 -1.585390794784943e-02 6.78598e-11 4.95093e-11 2 4.932266175307581e-01 4.932266175107483e-01 2.00099e-11 1.17423e-10 3 3.996630183312761e-02 3.996630184100849e-02 7.88088e-12 1.17446e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -4.847841971409848e-01 -4.847841971238125e-01 1.71723e-11 7.01316e-10 2 -4.353114346488788e-01 -4.353114346422610e-01 6.61776e-12 2.05050e-10 3 6.572699660312902e-01 6.572699660242401e-01 7.05003e-12 1.35477e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.901940111199256e+00 1.901940111196470e+00 2.78622e-12 1.96027e-10 2 3.479221498211185e-01 3.479221498357544e-01 1.46360e-11 2.00976e-09 * 3 -5.580336612959641e-01 -5.580336612684664e-01 2.74977e-11 2.60771e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -9.734403585147062e-01 -9.734403585000191e-01 1.46871e-11 4.35874e-11 2 -1.336135867615669e+00 -1.336135867611165e+00 4.50395e-12 1.29320e-09 * 3 -1.577503604982231e+00 -1.577503604952849e+00 2.93827e-11 1.17919e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.569415584050974e+00 1.569415583996513e+00 5.44604e-11 2.64997e-10 2 -5.629864212536518e-01 -5.629864212603797e-01 6.72784e-12 5.41726e-09 * 3 -4.480926133916445e-01 -4.480926133997705e-01 8.12600e-12 8.33676e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -2.804056734245805e+00 -2.804056734261984e+00 1.61791e-11 6.21729e-11 2 -3.443691208402324e+00 -3.443691208368211e+00 3.41123e-11 1.07092e-10 3 -2.158827872718882e-01 -2.158827872974641e-01 2.55759e-11 1.70639e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -1.661952400449244e+00 -1.661952400427110e+00 2.21341e-11 2.71555e-10 2 -6.867936739111989e-02 -6.867936737326864e-02 1.78512e-11 1.50864e-10 3 1.690778697807630e+00 1.690778697798322e+00 9.30744e-12 3.88247e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.084806345090246e+00 1.084806345051609e+00 3.86366e-11 1.69746e-10 2 8.090381112848424e-01 8.090381113018023e-01 1.69599e-11 1.70614e-10 3 6.093926720945649e-01 6.093926720953954e-01 8.30447e-13 3.50753e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.081258700409686e+00 -1.081258700409030e+00 6.55476e-13 1.37948e-10 2 -5.750059320884094e-01 -5.750059321241693e-01 3.57598e-11 4.45633e-10 3 3.736205858962418e-01 3.736205859414621e-01 4.52203e-11 3.78103e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.519183685954797e-01 -9.519183685914316e-01 4.04810e-12 2.21217e-10 2 8.138177567563057e-01 8.138177567656650e-01 9.35929e-12 2.23197e-10 3 -7.599480627594329e-01 -7.599480627559130e-01 3.51996e-12 1.04331e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.832706574483776e+00 3.832706574477575e+00 6.20171e-12 9.93277e-11 2 3.232511089440273e+00 3.232511089420743e+00 1.95297e-11 1.44390e-10 3 -2.369028683678621e-01 -2.369028683459523e-01 2.19098e-11 1.31252e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 3.972450117050073e-01 3.972450117072963e-01 2.28895e-12 2.52929e-09 * 2 1.348877610579729e+00 1.348877610579153e+00 5.75984e-13 3.48814e-10 3 -6.110111121803327e-01 -6.110111121984164e-01 1.80838e-11 2.63406e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.730012110614079e+00 -1.730012110682431e+00 6.83520e-11 1.34590e-09 * 2 7.986793452297808e-01 7.986793451846093e-01 4.51715e-11 3.43356e-11 3 1.654401094517230e+00 1.654401094574241e+00 5.70113e-11 1.92830e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.178197994789083e+00 1.178197994807062e+00 1.79787e-11 4.59219e-10 2 1.559369039877642e+00 1.559369039869285e+00 8.35643e-12 3.44187e-10 3 -1.498516420060803e-01 -1.498516420324038e-01 2.63235e-11 5.13847e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 5.465338841519715e-01 5.465338841533038e-01 1.33238e-12 7.94936e-10 2 -6.483642166007305e-01 -6.483642165884743e-01 1.22562e-11 1.32970e-10 3 -6.497910120879001e-01 -6.497910120956686e-01 7.76845e-12 2.52965e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 2.469571687841082e+00 2.469571687710833e+00 1.30249e-10 1.13366e-09 * 2 -4.900883711924676e-01 -4.900883709229600e-01 2.69508e-10 3.28646e-10 3 9.530110345814715e-01 9.530110345565742e-01 2.48973e-11 1.38729e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.401680165524134e-01 -7.401680165841273e-01 3.17140e-11 2.96706e-10 2 -2.596328369603431e-01 -2.596328368865059e-01 7.38372e-11 2.62406e-10 3 -9.350163294608554e-01 -9.350163294741178e-01 1.32624e-11 5.15182e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.601184804426384e-01 -3.601184804457017e-01 3.06333e-12 8.20113e-11 2 -6.556103654887525e-01 -6.556103654890494e-01 2.96874e-13 2.20412e-10 3 -2.458523733376559e-01 -2.458523733084466e-01 2.92094e-11 4.07779e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -5.930880877292900e-01 -5.930880877505180e-01 2.12280e-11 2.96624e-10 2 -6.157215324481732e-01 -6.157215324576530e-01 9.47986e-12 3.10614e-11 3 -5.788480089203693e-01 -5.788480089340807e-01 1.37115e-11 1.92355e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 4.28032e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.28032e-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 4.28032e-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.