!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 2.745433797468635e-01 1.25591e-11 3.11168e-11 2 -5.595297820560207e-01 -5.595297820549118e-01 1.10889e-12 1.34317e-10 3 -8.170859627321043e-01 -8.170859627699547e-01 3.78504e-11 9.10602e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222630192352e+00 -2.230222630178170e+00 1.41820e-11 7.32419e-11 2 2.177954294281902e+00 2.177954294284056e+00 2.15383e-12 2.06186e-11 3 5.775715298678857e-01 5.775715298650502e-01 2.83551e-12 4.17479e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280974277197e+00 1.194280974279986e+00 2.78910e-12 1.85771e-11 2 3.786803570133325e-01 3.786803570167923e-01 3.45979e-12 1.31342e-10 3 -4.266925646736679e-01 -4.266925646788534e-01 5.18552e-12 3.85739e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123419700094e-01 6.700123419644817e-01 5.52769e-12 1.99444e-09 * 2 1.044210745105748e+00 1.044210745130227e+00 2.44793e-11 2.12188e-11 3 9.550672962261660e-01 9.550672962238927e-01 2.27329e-12 6.32411e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674601628760e+00 1.031674601626257e+00 2.50289e-12 6.25693e-11 2 -2.212814528525098e+00 -2.212814528518988e+00 6.10978e-12 7.05467e-11 3 5.120031497029663e-01 5.120031497071327e-01 4.16633e-12 9.77958e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184312117197179e-01 1.184312117289711e-01 9.25317e-12 6.02968e-11 2 1.095462401432048e+00 1.095462401438727e+00 6.67844e-12 5.17195e-11 3 1.880277507004906e-01 1.880277506992431e-01 1.24750e-12 3.92776e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446221271679e+00 1.151446221256867e+00 1.48128e-11 7.77525e-11 2 -3.122530986970882e+00 -3.122530986937681e+00 3.32010e-11 3.33382e-11 3 -3.229736313293790e+00 -3.229736313350663e+00 5.68732e-11 2.59216e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251624818760e+00 -2.152251624841475e+00 2.27156e-11 1.57181e-11 2 -7.771366105638252e-01 -7.771366105739764e-01 1.01512e-11 2.02478e-10 3 -7.346893576396191e-01 -7.346893576695878e-01 2.99687e-11 3.74003e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278451557975945e-02 -1.278451557020344e-02 9.55601e-12 6.39397e-10 2 -1.202047279508019e+00 -1.202047279481541e+00 2.64775e-11 2.74594e-10 3 -3.636053287291564e-01 -3.636053287283522e-01 8.04246e-13 8.73113e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061798308087e+00 -1.265061798297274e+00 1.08125e-11 5.57934e-10 2 1.373322470566937e+00 1.373322470507807e+00 5.91303e-11 1.99884e-10 3 -1.513021876775570e+00 -1.513021876781852e+00 6.28142e-12 2.43336e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660992388296481e-01 -3.660992388440301e-01 1.43820e-11 1.27458e-10 2 -1.526232123815146e+00 -1.526232123820519e+00 5.37304e-12 1.83977e-10 3 3.822281410616429e-01 3.822281410847214e-01 2.30785e-11 1.05010e-08 * ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245283531440227e-01 3.245283531671557e-01 2.31329e-11 6.40551e-09 * 2 7.671033472120464e-01 7.671033472118270e-01 2.19380e-13 3.69631e-11 3 6.709628189395491e-01 6.709628189491120e-01 9.56291e-12 8.67278e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171373908268712e+00 -1.171373908251197e+00 1.75149e-11 2.31684e-10 2 -2.577520287513674e+00 -2.577520287576426e+00 6.27525e-11 1.36100e-10 3 -3.321806603791901e+00 -3.321806603823696e+00 3.17955e-11 1.95467e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439247958804759e-01 2.439247958968027e-01 1.63268e-11 1.30202e-09 * 2 9.730163348795610e-01 9.730163348987768e-01 1.92159e-11 8.72002e-11 3 -1.608123414120059e-01 -1.608123414106107e-01 1.39519e-12 4.80376e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981312878023780e+00 2.981312877929081e+00 9.46998e-11 3.12425e-10 2 -1.424094790869627e+00 -1.424094790828435e+00 4.11922e-11 4.85529e-10 3 1.239371827758944e+00 1.239371827772491e+00 1.35476e-11 1.05292e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763363839813e+00 1.345763363833396e+00 6.41731e-12 9.70886e-11 2 2.082462513090631e+00 2.082462513116120e+00 2.54894e-11 8.69140e-11 3 1.631425074542906e+00 1.631425074575506e+00 3.26004e-11 8.82697e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766585369633743e-01 -6.766585369516287e-01 1.17456e-11 1.95718e-11 2 -6.174129784764505e-01 -6.174129784919213e-01 1.54708e-11 1.69602e-11 3 -4.965883521309116e-01 -4.965883521723970e-01 4.14854e-11 1.16489e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174665071497e-01 6.775174665531871e-01 4.60374e-11 1.25208e-10 2 1.068562651160894e+00 1.068562651169318e+00 8.42348e-12 1.37701e-10 3 -2.710241029755106e-01 -2.710241029311747e-01 4.43359e-11 3.70360e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306008134894602e-01 5.306008134724206e-01 1.70396e-11 5.16214e-09 * 2 2.035763794244479e-01 2.035763793403582e-01 8.40897e-11 7.63465e-10 3 -2.419492974370146e-01 -2.419492974127354e-01 2.42792e-11 1.09962e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573111382677126e-01 1.573111382571774e-01 1.05352e-11 3.20547e-10 2 1.159066857087585e+00 1.159066857074102e+00 1.34832e-11 1.93142e-10 3 2.442513741706142e-01 2.442513741430863e-01 2.75278e-11 9.49946e-12 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172041444147e+00 -1.981172041346083e+00 9.80642e-11 2.81496e-10 2 -1.312653838249158e-01 -1.312653838181128e-01 6.80297e-12 3.27684e-10 3 1.717357570026212e+00 1.717357569904833e+00 1.21379e-10 2.38843e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122548824512e+00 1.133122548859384e+00 3.48721e-11 1.74524e-10 2 3.124655603417887e+00 3.124655603413931e+00 3.95639e-12 9.50919e-11 3 2.741324787512866e+00 2.741324787512791e+00 7.50511e-14 1.50695e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649646418154531e-01 -6.649646418597474e-01 4.42942e-11 4.09048e-10 2 4.975395933194559e-01 4.975395933312369e-01 1.17810e-11 4.41902e-11 3 -5.934434449837348e-01 -5.934434450364331e-01 5.26983e-11 1.53702e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218384884510e-01 4.480218384109307e-01 7.75203e-11 2.31772e-10 2 -2.153418225771029e-01 -2.153418226087386e-01 3.16356e-11 1.58454e-10 3 -7.389792420287212e-01 -7.389792421224786e-01 9.37573e-11 3.78778e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532478732534e+00 -1.820532478698097e+00 3.44367e-11 5.09048e-10 2 -1.111381117607894e+00 -1.111381117559765e+00 4.81293e-11 1.68478e-10 3 2.132989033807757e-01 2.132989033330184e-01 4.77573e-11 1.41129e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976138385057e+00 -1.034976138426721e+00 4.16638e-11 3.11191e-10 2 1.595437433457798e+00 1.595437433436132e+00 2.16667e-11 4.95128e-10 3 -2.037243582692258e+00 -2.037243582709261e+00 1.70037e-11 2.77276e-08 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081308978222526e+00 2.081308978247169e+00 2.46425e-11 1.10993e-10 2 -3.762635274925514e+00 -3.762635274897974e+00 2.75397e-11 1.17635e-10 3 1.498109120254139e+00 1.498109120214771e+00 3.93678e-11 8.64904e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025805229884e+00 -1.666025805218800e+00 1.10845e-11 1.89581e-09 * 2 1.770745370627270e+00 1.770745370643365e+00 1.60953e-11 2.10888e-10 3 -3.258037772921600e-01 -3.258037772677957e-01 2.43643e-11 2.72944e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777094497039e+00 -1.050777094408060e+00 8.89786e-11 5.35602e-10 2 -9.031986992509551e-01 -9.031986991925668e-01 5.83883e-11 7.62164e-11 3 1.872393072924642e-01 1.872393072912901e-01 1.17414e-12 4.02193e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931839011344896e-01 -2.931839011213373e-01 1.31523e-11 3.85031e-11 2 8.245221845390371e-01 8.245221845352649e-01 3.77220e-12 1.37874e-10 3 5.521839021173441e-01 5.521839021048186e-01 1.25255e-11 1.42497e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780474150127139e-01 7.780474150287929e-01 1.60790e-11 2.69775e-10 2 -9.806248743089876e-01 -9.806248743059708e-01 3.01681e-12 3.15052e-10 3 7.261834107178274e-01 7.261834107111385e-01 6.68898e-12 1.00159e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244236033897009e+00 1.244236033926878e+00 2.98690e-11 1.12016e-09 2 9.874480041775273e-01 9.874480041702638e-01 7.26352e-12 5.15456e-09 * 3 1.235876184315331e+00 1.235876184318030e+00 2.69829e-12 1.58786e-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 = ----------------------- = 7.47468e-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 -2.566409223485279e-01 2.22322e-13 7.89520e-11 2 1.777782685384155e-01 1.777782685506430e-01 1.22275e-11 2.37622e-10 3 -4.965339378247572e-01 -4.965339378592262e-01 3.44689e-11 1.84083e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.625139709751963e-01 2.625139709632955e-01 1.19008e-11 1.01272e-10 2 3.798516537148913e-01 3.798516536769364e-01 3.79549e-11 1.15066e-10 3 -3.541651016669577e-01 -3.541651017137023e-01 4.67446e-11 2.28525e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.525654787329317e+00 2.525654787314154e+00 1.51625e-11 2.03890e-10 2 -1.675758908608953e+00 -1.675758908610968e+00 2.01550e-12 1.08880e-10 3 1.205811705863153e+00 1.205811705859970e+00 3.18345e-12 1.00567e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.463622347582927e+00 -1.463622347548591e+00 3.43356e-11 5.46787e-11 2 2.031436742241783e+00 2.031436742247715e+00 5.93170e-12 2.80727e-11 3 7.041987765642996e-01 7.041987765685055e-01 4.20586e-12 5.50162e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.124166792495833e-01 -2.124166792481393e-01 1.44398e-12 1.24834e-10 2 6.560806820631737e-01 6.560806820630321e-01 1.41664e-13 1.80041e-09 3 8.290912449273177e-01 8.290912449253596e-01 1.95810e-12 3.98179e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.687663799013815e-01 -7.687663799045799e-01 3.19833e-12 1.32548e-05 * 2 3.530823940086896e-01 3.530823940447357e-01 3.60461e-11 2.86811e-11 3 7.143060466154766e-01 7.143060466143301e-01 1.14653e-12 1.71843e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.862769906247044e-01 1.862769906214555e-01 3.24893e-12 1.55162e-10 2 7.730530054509329e-01 7.730530054628256e-01 1.18927e-11 5.15092e-11 3 -8.815466664899551e-01 -8.815466665514508e-01 6.14957e-11 1.52735e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.790496312710866e+00 1.790496312663072e+00 4.77933e-11 9.15563e-11 2 -1.697724438917512e+00 -1.697724438953673e+00 3.61609e-11 3.69762e-11 3 -9.207996212350191e-01 -9.207996211941631e-01 4.08560e-11 7.00386e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.269423845018231e-01 -3.269423844940096e-01 7.81353e-12 3.16505e-10 2 -4.331009127498611e+00 -4.331009127524127e+00 2.55165e-11 5.35154e-11 3 -2.783794479801683e+00 -2.783794479893576e+00 9.18936e-11 2.77622e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.135828190375110e+00 2.135828190372599e+00 2.51088e-12 1.44712e-10 2 -1.631434814198785e-02 -1.631434815963626e-02 1.76484e-11 1.98103e-10 3 -8.589628911485012e-01 -8.589628911551681e-01 6.66689e-12 1.17574e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.518831775204175e+00 -3.518831775190836e+00 1.33387e-11 1.20064e-10 2 1.086801490599884e+00 1.086801490643683e+00 4.37992e-11 8.97482e-11 3 -3.551151408365123e+00 -3.551151408293054e+00 7.20695e-11 3.12698e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -7.155057139426340e-01 -7.155057139551678e-01 1.25339e-11 1.31723e-10 2 3.505753030237670e+00 3.505753030291977e+00 5.43072e-11 1.78240e-10 3 4.715615453612352e+00 4.715615453674904e+00 6.25517e-11 6.22741e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.043769937349819e-01 -1.043769937296909e-01 5.29093e-12 5.67016e-10 2 -2.918489731766639e-01 -2.918489731565056e-01 2.01583e-11 1.02327e-10 3 1.104992325651494e+00 1.104992325631711e+00 1.97833e-11 1.98711e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.481530321762343e-01 -3.481530321766897e-01 4.55413e-13 9.40694e-10 2 -3.024293337445118e-01 -3.024293337326528e-01 1.18589e-11 5.25159e-10 3 5.709848583411248e-01 5.709848583549900e-01 1.38652e-11 4.60990e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.721971656016179e-01 -8.721971655943259e-01 7.29194e-12 7.37520e-11 2 4.935111824095140e-01 4.935111824244473e-01 1.49333e-11 6.04909e-11 3 -4.641632057203500e-01 -4.641632056512893e-01 6.90607e-11 2.01502e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.632390724645423e-01 2.632390724937350e-01 2.91927e-11 6.61252e-11 2 -9.439679376125421e-01 -9.439679376271153e-01 1.45732e-11 1.75149e-10 3 -8.002245404893672e-01 -8.002245404903562e-01 9.88987e-13 2.68731e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.180615805790508e-01 3.180615805849310e-01 5.88019e-12 4.21586e-10 2 5.018519981299073e-01 5.018519981373697e-01 7.46236e-12 2.06800e-11 3 -3.580677797754383e-01 -3.580677797820217e-01 6.58340e-12 1.37415e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -5.462188808063299e-02 -5.462188816619643e-02 8.55634e-11 4.62008e-10 2 -3.082203595905310e+00 -3.082203595988951e+00 8.36406e-11 3.83598e-10 3 -2.283501201840536e+00 -2.283501201815612e+00 2.49236e-11 7.30790e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 6.565717936666868e-01 6.565717937155471e-01 4.88602e-11 2.41308e-10 2 5.136760053884157e-01 5.136760053996542e-01 1.12385e-11 5.56950e-10 3 -1.956335568808454e-01 -1.956335568285445e-01 5.23008e-11 9.24780e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.946932113067122e+00 -1.946932113220581e+00 1.53459e-10 1.95823e-10 2 -3.222585604868591e-02 -3.222585608715278e-02 3.84669e-11 3.38903e-12 3 1.512081303453833e+00 1.512081303429103e+00 2.47291e-11 2.42900e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.257580939447005e+00 -2.257580939415930e+00 3.10747e-11 1.12966e-08 * 2 -7.329676135142176e-01 -7.329676134995351e-01 1.46825e-11 2.02121e-10 3 1.053869996262311e+00 1.053869996225030e+00 3.72811e-11 1.03246e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.815688601341132e+00 1.815688601304218e+00 3.69145e-11 6.08863e-10 2 8.215627026664706e-01 8.215627026330865e-01 3.33841e-11 1.19653e-09 3 -9.719265982785956e-01 -9.719265983226918e-01 4.40962e-11 6.76616e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.631235733180835e-01 -6.631235733187284e-01 6.44929e-13 7.59768e-11 2 4.928634792388519e-01 4.928634792358118e-01 3.04012e-12 2.75956e-06 * 3 -4.885362833943902e-01 -4.885362833594130e-01 3.49772e-11 4.59042e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.928615478523725e-01 -7.928615479258975e-01 7.35250e-11 5.30251e-10 2 -4.686529980529925e-01 -4.686529980193317e-01 3.36608e-11 9.33716e-11 3 1.743538082866119e+00 1.743538082912453e+00 4.63343e-11 1.94634e-09 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 4.101541342995113e-01 4.101541343321314e-01 3.26201e-11 6.59245e-09 * 2 3.159858322933634e-01 3.159858324249192e-01 1.31556e-10 2.79716e-10 3 1.630574590877931e-01 1.630574591387800e-01 5.09869e-11 8.01027e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.230161661251868e-01 -2.230161661066401e-01 1.85468e-11 1.89586e-10 2 7.269063202403013e-02 7.269063198063411e-02 4.33960e-11 7.96025e-09 * 3 6.550000750416223e-01 6.550000750610454e-01 1.94231e-11 2.34204e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -9.673011043361304e-01 -9.673011042972064e-01 3.89240e-11 1.14280e-09 2 2.154205715731476e-01 2.154205714840718e-01 8.90758e-11 6.49666e-10 3 1.127630181555380e+00 1.127630181521213e+00 3.41669e-11 1.27048e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.498359900396382e-01 7.498359900286161e-01 1.10221e-11 7.45160e-10 2 -6.119262709632201e-01 -6.119262709699120e-01 6.69198e-12 1.52936e-10 3 -6.586947887944254e-01 -6.586947888001832e-01 5.75773e-12 7.85150e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.538414053337372e+00 5.538414053316028e+00 2.13438e-11 1.82709e-09 2 3.156726206315597e+00 3.156726206352285e+00 3.66880e-11 4.10977e-10 3 1.626978176363218e+00 1.626978176285830e+00 7.73881e-11 2.62870e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.327679442193052e-01 2.327679441961699e-01 2.31353e-11 2.92483e-10 2 -6.908460149524931e-01 -6.908460150460759e-01 9.35828e-11 1.65075e-10 3 -6.482044569643921e-01 -6.482044569992134e-01 3.48213e-11 9.09964e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.168333168495494e-01 -5.168333168693732e-01 1.98238e-11 8.88175e-10 2 -8.840386377320031e-02 -8.840386377190158e-02 1.29873e-12 6.00992e-06 * 3 -1.060756542958342e+00 -1.060756542946991e+00 1.13518e-11 5.31190e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -8.757793786422413e-01 -8.757793786327059e-01 9.53537e-12 2.39324e-10 2 -5.818465959838368e-01 -5.818465960536311e-01 6.97943e-11 2.43454e-10 3 4.950737542318275e-02 4.950737536142651e-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 -1.805265297496283e+00 2.00395e-12 5.34481e-11 2 -7.112945831519335e-01 -7.112945831383986e-01 1.35350e-11 8.29476e-11 3 -1.812081605938574e+00 -1.812081605886942e+00 5.16323e-11 3.95370e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.164059212819948e-01 9.164059212320430e-01 4.99518e-11 3.78931e-11 2 2.852583974436388e-01 2.852583974449400e-01 1.30118e-12 3.81045e-10 3 -6.074598307965198e-01 -6.074598307807260e-01 1.57938e-11 4.45317e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.190921098567544e+00 2.190921098570320e+00 2.77600e-12 1.24703e-09 * 2 -3.804529846462463e-01 -3.804529846371328e-01 9.11354e-12 4.01820e-11 3 2.610273653886505e+00 2.610273653910069e+00 2.35634e-11 2.40469e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -2.297346841625761e-02 -2.297346841976295e-02 3.50534e-12 5.61562e-11 2 1.226313358962035e+00 1.226313358957357e+00 4.67737e-12 6.07062e-10 3 4.933488732357374e-01 4.933488731993964e-01 3.63410e-11 2.69828e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -6.229903818406345e-01 -6.229903818521705e-01 1.15360e-11 2.75666e-10 2 1.952182113146203e-01 1.952182112959055e-01 1.87148e-11 1.83121e-10 3 5.536593496334686e-01 5.536593496233772e-01 1.00915e-11 3.51665e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 5.417005800725478e-01 5.417005800770915e-01 4.54370e-12 2.37979e-10 2 -3.510485595967777e-02 -3.510485597769613e-02 1.80184e-11 6.69748e-11 3 7.314778517583720e-01 7.314778517168085e-01 4.15635e-11 4.02022e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.148727796225961e-01 -6.148727796513345e-01 2.87383e-11 3.93036e-10 2 3.690459353494198e-01 3.690459352940150e-01 5.54047e-11 5.26023e-11 3 -5.982026974845669e-01 -5.982026974915449e-01 6.97797e-12 9.33685e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -5.597080341187142e-01 -5.597080341614874e-01 4.27732e-11 4.30832e-10 2 -1.155481389937181e+00 -1.155481389901033e+00 3.61482e-11 4.69351e-10 3 -1.288844042037107e+00 -1.288844042040549e+00 3.44169e-12 7.47939e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.922043005208073e+00 -1.922043005226688e+00 1.86147e-11 1.24974e-10 2 -1.850933590333256e+00 -1.850933590373044e+00 3.97877e-11 5.86622e-11 3 -1.936379855290388e+00 -1.936379855286308e+00 4.07940e-12 2.15808e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.500321817807043e+00 1.500321817850003e+00 4.29594e-11 8.92773e-11 2 7.901684185683113e-01 7.901684185704942e-01 2.18292e-12 6.78621e-10 3 -1.292946528816730e+00 -1.292946528817239e+00 5.08704e-13 1.32938e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.594115860053990e+00 1.594115860015343e+00 3.86478e-11 7.19458e-11 2 -2.465995588313085e+00 -2.465995588299902e+00 1.31832e-11 3.29210e-10 3 1.993213609311260e+00 1.993213609342876e+00 3.16160e-11 3.66682e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.483527093288172e+00 -1.483527093280559e+00 7.61258e-12 6.62987e-11 2 2.011667041127721e+00 2.011667041144352e+00 1.66311e-11 2.39057e-10 3 2.370098877334482e+00 2.370098877326988e+00 7.49312e-12 4.36366e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.368616470662777e-01 -2.368616470410097e-01 2.52680e-11 8.03487e-11 2 1.029490136286123e+00 1.029490136306986e+00 2.08626e-11 1.62672e-10 3 2.061002948710158e-01 2.061002948913573e-01 2.03415e-11 3.71360e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 4.353339652930636e-01 4.353339652731308e-01 1.99328e-11 1.00010e-10 2 1.867489374906244e+00 1.867489374928260e+00 2.20157e-11 5.47640e-11 3 -2.797096460653977e+00 -2.797096460725700e+00 7.17222e-11 1.11548e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 8.692097818473749e-01 8.692097817765810e-01 7.07938e-11 3.46460e-10 2 -2.967144613566847e+00 -2.967144613563524e+00 3.32312e-12 1.90454e-10 3 2.241137949127057e+00 2.241137949112393e+00 1.46638e-11 1.09219e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.484174496976175e+00 -1.484174497008282e+00 3.21070e-11 4.09659e-10 2 1.159466302517793e+00 1.159466302415495e+00 1.02298e-10 1.93851e-10 3 6.612191290980153e-01 6.612191291163955e-01 1.83802e-11 2.27600e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.017304657261922e+00 -1.017304657268502e+00 6.58051e-12 7.72038e-11 2 -1.531111331667483e+00 -1.531111331723921e+00 5.64382e-11 1.57455e-09 * 3 -1.598774616674302e+00 -1.598774616658988e+00 1.53131e-11 1.31544e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -6.305997635186904e-01 -6.305997636151001e-01 9.64097e-11 1.43364e-08 * 2 2.407976716935310e+00 2.407976716975851e+00 4.05413e-11 1.15822e-10 3 -3.633663264053179e+00 -3.633663264005703e+00 4.74758e-11 9.13686e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -5.568500904775232e-01 -5.568500904963921e-01 1.88689e-11 1.65239e-09 * 2 -2.442569874069282e+00 -2.442569874120838e+00 5.15561e-11 1.34520e-10 3 3.195546726204088e+00 3.195546726229328e+00 2.52398e-11 1.57961e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.978661956062669e-02 7.978661956314054e-02 2.51385e-12 6.39619e-11 2 9.960009658853302e-01 9.960009658907875e-01 5.45730e-12 7.68451e-11 3 9.037370384085598e-01 9.037370384185637e-01 1.00039e-11 6.30309e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.431070871747169e+00 1.431070871671901e+00 7.52678e-11 4.03053e-10 2 -1.793532964541303e+00 -1.793532964492513e+00 4.87903e-11 2.12743e-10 3 -1.684063578347928e+00 -1.684063578276043e+00 7.18847e-11 1.72969e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.288031178718238e-01 7.288031177791393e-01 9.26845e-11 2.98987e-10 2 -5.329110207472607e-01 -5.329110208182164e-01 7.09557e-11 1.98503e-10 3 -9.910233148249082e-01 -9.910233147931339e-01 3.17744e-11 5.41373e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.071298537179743e+00 1.071298537163692e+00 1.60514e-11 9.45921e-11 2 -1.206597116879620e+00 -1.206597116956116e+00 7.64964e-11 1.77723e-10 3 4.008800002521267e-01 4.008800003179415e-01 6.58149e-11 1.71794e-09 * ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.458008381678815e-01 9.458008382054811e-01 3.75996e-11 4.48198e-11 2 9.444196761005215e-01 9.444196760533911e-01 4.71304e-11 3.19142e-10 3 1.190523644893493e+00 1.190523644898773e+00 5.27955e-12 7.83567e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.207059772312928e+00 -1.207059772313162e+00 2.34479e-13 3.10750e-10 2 5.043095812391913e-01 5.043095813158067e-01 7.66154e-11 2.19514e-10 3 -6.846445385314807e-01 -6.846445384969957e-01 3.44850e-11 1.29981e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.907573395479190e+00 2.907573395509839e+00 3.06488e-11 9.72384e-09 * 2 9.953171478869089e-01 9.953171479102082e-01 2.32993e-11 1.15361e-10 3 -4.007255215978198e+00 -4.007255215975290e+00 2.90790e-12 4.39361e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -3.383716507206981e+00 -3.383716507137996e+00 6.89844e-11 1.07620e-09 2 -1.391102052052634e-02 -1.391102047773392e-02 4.27924e-11 2.90778e-10 3 2.965443242319265e+00 2.965443242275449e+00 4.38161e-11 2.29544e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.221637995248131e+00 -2.221637995271756e+00 2.36255e-11 2.07825e-11 2 -6.263381551075213e-01 -6.263381551062328e-01 1.28852e-12 4.38353e-11 3 2.624827617237015e+00 2.624827617228104e+00 8.91154e-12 1.86105e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.974272431164061e+00 1.974272431018179e+00 1.45882e-10 2.22006e-10 2 9.653196214629557e-01 9.653196214123528e-01 5.06029e-11 3.61264e-10 3 -1.279570371057549e+00 -1.279570370999255e+00 5.82940e-11 1.36817e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.878877368823485e-01 -6.878877368665423e-01 1.58062e-11 2.21921e-10 2 -6.867190645046913e-02 -6.867190642137704e-02 2.90921e-11 1.25745e-10 3 -6.871195190547971e-01 -6.871195190896446e-01 3.48476e-11 2.27412e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -5.955378170429841e-02 -5.955378171529783e-02 1.09994e-11 9.44442e-11 2 8.877725919431485e-01 8.877725919060663e-01 3.70822e-11 1.40824e-10 3 1.600012257609346e+00 1.600012257630760e+00 2.14133e-11 7.26937e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.330411672549946e+00 1.330411672560673e+00 1.07270e-11 3.23604e-10 2 1.146817517962420e+00 1.146817517949437e+00 1.29825e-11 9.76188e-11 3 1.576253243604000e-01 1.576253243740175e-01 1.36174e-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.