!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdFe__MO_924736622203_000 Supported species : Fe Pd 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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.603625444986310e-01 3.603625444802180e-01 1.84130e-11 1.63028e-10 2 -5.247688920899892e-02 -5.247688923216176e-02 2.31628e-11 1.44822e-10 3 -4.185874882485584e-01 -4.185874882573116e-01 8.75316e-12 9.30654e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.849842539007918e-01 -5.849842538752593e-01 2.55325e-11 4.57248e-10 2 3.298131659587188e-01 3.298131659639599e-01 5.24103e-12 1.27349e-09 3 9.219244534041535e-01 9.219244533987075e-01 5.44598e-12 2.66349e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455203464581994e+00 1.455203464525233e+00 5.67606e-11 2.83453e-10 2 2.389395730185331e-01 2.389395729974668e-01 2.10663e-11 8.11545e-11 3 -1.418156599438065e+00 -1.418156599475750e+00 3.76850e-11 3.46997e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.632938245052713e-01 6.632938245148554e-01 9.58411e-12 1.33158e-10 2 3.479356900268888e-01 3.479356900355168e-01 8.62799e-12 6.93553e-10 3 5.349216129223890e-01 5.349216129091469e-01 1.32422e-11 2.68193e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.632709514668737e-02 9.632709514881339e-02 2.12602e-12 1.61155e-10 2 2.986770390189090e-01 2.986770390048060e-01 1.41031e-11 2.83278e-10 3 6.513995303269796e-01 6.513995303162353e-01 1.07443e-11 1.21001e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.789672506947908e-01 -7.789672507077214e-01 1.29307e-11 4.31003e-11 2 5.688902975393492e-01 5.688902975492098e-01 9.86067e-12 1.11990e-10 3 4.825924603435973e-01 4.825924603369948e-01 6.60244e-12 1.73557e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.218575816042547e-01 4.218575816191685e-01 1.49138e-11 2.13760e-11 2 -2.492627456533049e+00 -2.492627456538964e+00 5.91482e-12 2.03792e-10 3 -2.741121297342765e+00 -2.741121297345562e+00 2.79687e-12 2.07354e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.833051799998578e+00 -1.833051799992460e+00 6.11822e-12 4.81947e-10 2 -2.189921612970712e+00 -2.189921613008115e+00 3.74030e-11 6.76880e-10 3 -8.914919090887696e-01 -8.914919090895617e-01 7.92033e-13 1.25822e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.904453196997799e-01 1.904453196986871e-01 1.09285e-12 1.30481e-09 2 -1.667608245978356e+00 -1.667608246007620e+00 2.92637e-11 2.00221e-10 3 -1.468865432019208e+00 -1.468865432015436e+00 3.77209e-12 1.74833e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353660352543612e+00 -1.353660352588569e+00 4.49574e-11 3.61604e-11 2 1.084709933331861e+00 1.084709933326556e+00 5.30553e-12 1.78294e-10 3 -1.486882958552229e+00 -1.486882958547155e+00 5.07416e-12 1.12078e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.590614036607945e-01 -8.590614036856076e-01 2.48130e-11 1.19687e-09 2 -1.392543316414769e+00 -1.392543316433275e+00 1.85052e-11 1.88371e-10 3 1.268545715661784e+00 1.268545715651233e+00 1.05509e-11 1.30711e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246507685312014e-01 4.246507685095259e-01 2.16754e-11 8.66119e-11 2 1.557594392540139e+00 1.557594392553727e+00 1.35889e-11 1.78748e-10 3 1.157018925794620e+00 1.157018925763846e+00 3.07743e-11 1.72654e-09 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.044793381884267e+00 -1.044793381872881e+00 1.13858e-11 3.20958e-10 2 -2.238075775822822e+00 -2.238075775741026e+00 8.17963e-11 7.36091e-11 3 -3.166656448798348e+00 -3.166656448747109e+00 5.12386e-11 5.63790e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 4.035955497876411e-01 4.035955498168042e-01 2.91631e-11 1.57606e-10 2 6.067156430253515e-01 6.067156429675913e-01 5.77602e-11 7.23740e-10 3 1.558408972546059e-01 1.558408972866704e-01 3.20645e-11 1.08233e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.130304944286408e+00 3.130304944272722e+00 1.36868e-11 1.04488e-10 2 2.849093484439221e-01 2.849093484934287e-01 4.95067e-11 3.91611e-11 3 1.090790609505084e+00 1.090790609518308e+00 1.32232e-11 8.75149e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.278195225040219e+00 1.278195225040262e+00 4.28546e-14 4.04358e-10 2 2.095665998961561e+00 2.095665998959111e+00 2.45004e-12 5.10194e-10 3 1.397283289954775e+00 1.397283289825737e+00 1.29039e-10 4.62871e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067680660994163e+00 -2.067680661001956e+00 7.79332e-12 1.08454e-10 2 -5.587534210001474e-01 -5.587534209888676e-01 1.12798e-11 2.10948e-10 3 3.623927972630796e-01 3.623927972884231e-01 2.53435e-11 1.18804e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.604969186266391e+00 1.604969186121865e+00 1.44526e-10 4.76654e-10 2 1.556717093175062e+00 1.556717093060443e+00 1.14620e-10 7.33654e-10 3 5.350822865335171e-01 5.350822865573071e-01 2.37900e-11 8.90194e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.458583044280134e-01 4.458583044472796e-01 1.92661e-11 4.67890e-10 2 4.776941733644940e-02 4.776941731177571e-02 2.46737e-11 3.47859e-10 3 9.239180520246779e-02 9.239180520401877e-02 1.55098e-12 3.13791e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.689449318553899e-01 6.689449318110926e-01 4.42973e-11 7.09018e-11 2 4.705368904410663e-01 4.705368905398558e-01 9.87895e-11 2.42048e-09 * 3 -4.757479019811366e-01 -4.757479020050325e-01 2.38959e-11 6.28954e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071101359250699e+00 -1.071101359263398e+00 1.26990e-11 1.74091e-09 * 2 4.580379132770130e-01 4.580379132828963e-01 5.88329e-12 2.73426e-10 3 7.810759657901692e-01 7.810759656778130e-01 1.12356e-10 1.54282e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.531607446309632e-01 1.531607445938939e-01 3.70692e-11 2.16233e-10 2 2.405092061895199e+00 2.405092061887884e+00 7.31504e-12 6.93827e-11 3 2.723783060691449e+00 2.723783060671299e+00 2.01505e-11 1.68726e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.250285454188724e-01 -6.250285454111624e-01 7.71005e-12 2.93489e-10 2 6.525366130567040e-01 6.525366130667273e-01 1.00233e-11 1.34185e-10 3 -4.603732081492655e-01 -4.603732081291446e-01 2.01209e-11 2.28199e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.782501645706616e-01 3.782501646237193e-01 5.30577e-11 5.08816e-10 2 4.735608723011420e-01 4.735608723460634e-01 4.49213e-11 3.20752e-10 3 -8.726124037889926e-01 -8.726124037760844e-01 1.29082e-11 7.34521e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.965843060862506e-01 -3.965843061146448e-01 2.83942e-11 3.52626e-09 * 2 -7.145855076456158e-01 -7.145855076501823e-01 4.56646e-12 2.20406e-11 3 7.434322252217302e-01 7.434322252016217e-01 2.01086e-11 7.36630e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468472146637810e+00 -1.468472146658048e+00 2.02385e-11 1.24955e-08 * 2 7.101985431626159e-01 7.101985431563242e-01 6.29163e-12 1.43534e-10 3 -1.173607388038364e+00 -1.173607388062963e+00 2.45999e-11 4.52852e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495632672181243e+00 1.495632672101817e+00 7.94258e-11 7.41211e-10 2 -3.120680976496767e+00 -3.120680976526432e+00 2.96652e-11 1.78165e-10 3 4.522794000244959e-02 4.522794004200912e-02 3.95595e-11 4.64260e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544951164208623e+00 -1.544951164202845e+00 5.77804e-12 3.23748e-10 2 1.436879958243248e+00 1.436879958239572e+00 3.67573e-12 3.47788e-10 3 -3.877380358747281e-01 -3.877380358826089e-01 7.88075e-12 2.03355e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.775498194300416e-01 -3.775498194325123e-01 2.47063e-12 3.88247e-10 2 -8.702239295761267e-01 -8.702239295138708e-01 6.22559e-11 6.27438e-10 3 1.428825738609075e+00 1.428825738620902e+00 1.18270e-11 1.43972e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378680916462782e-01 -5.378680916556946e-01 9.41636e-12 1.24235e-10 2 5.597649975911514e-02 5.597649976149889e-02 2.38375e-12 1.90410e-10 3 -4.541456258184389e-02 -4.541456259939100e-02 1.75471e-11 3.79319e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.211205920907877e-02 8.211205919511094e-02 1.39678e-11 1.63089e-10 2 -9.844293720048365e-01 -9.844293719817708e-01 2.30657e-11 5.47016e-10 3 -7.904215612716213e-02 -7.904215613577507e-02 8.61294e-12 3.71353e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290590155531742e+00 1.290590155509161e+00 2.25810e-11 3.71649e-10 2 6.007695591393505e-01 6.007695591563147e-01 1.69642e-11 8.48709e-11 3 7.137684755475078e-01 7.137684755882590e-01 4.07512e-11 2.28074e-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 = 3: |F_model - F_numer| error = ----------------------- = 8.74670e-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 = Pd | a0 = 3.889087677001953 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 -4.411622586685644e+00 -4.411622586673065e+00 1.25784e-11 3.68114e-11 2 -1.996411324817122e+00 -1.996411324831445e+00 1.43234e-11 1.99724e-10 3 -4.744105079046743e+00 -4.744105079034192e+00 1.25508e-11 1.10021e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.746059676424013e+00 1.746059676461717e+00 3.77034e-11 9.68476e-11 2 2.319486206615006e+00 2.319486206613436e+00 1.57030e-12 4.33031e-11 3 -2.439831580427471e+00 -2.439831580424189e+00 3.28226e-12 3.00175e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 6.331458191453660e+00 6.331458191419079e+00 3.45803e-11 4.52743e-10 2 -2.255336588612878e+00 -2.255336588630788e+00 1.79101e-11 8.97230e-10 3 4.587044651855613e+00 4.587044651828807e+00 2.68061e-11 5.54268e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.509832545396259e+00 -1.509832545419038e+00 2.27787e-11 4.73545e-10 2 1.879298381624722e+00 1.879298381621888e+00 2.83462e-12 2.06579e-10 3 3.866086719383564e+00 3.866086719366709e+00 1.68545e-11 1.94432e-09 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.305384616809824e+00 -1.305384616758681e+00 5.11424e-11 2.44829e-10 2 -8.313679852046356e-01 -8.313679851999375e-01 4.69813e-12 3.76542e-10 3 -8.131425400363468e-02 -8.131425400456650e-02 9.31824e-13 1.30805e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 6.152954381791944e-01 6.152954382617349e-01 8.25405e-11 1.78403e-10 2 1.052131276484870e+00 1.052131276491950e+00 7.08034e-12 2.76295e-10 3 5.159695954898268e-01 5.159695954820835e-01 7.74325e-12 1.36717e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -8.146261467063211e-01 -8.146261467056187e-01 7.02327e-13 2.87480e-11 2 1.352182828787194e+00 1.352182828804232e+00 1.70379e-11 5.73115e-11 3 1.719167115154343e-01 1.719167115164472e-01 1.01286e-12 7.76711e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.179974894352221e+00 2.179974894316834e+00 3.53872e-11 4.01878e-10 2 -2.025847002845624e+00 -2.025847002828785e+00 1.68394e-11 2.97578e-10 3 3.148596751859284e+00 3.148596751847208e+00 1.20752e-11 5.15041e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 8.950061702812731e-02 8.950061705033784e-02 2.22105e-11 2.96255e-10 2 9.911436790006561e-01 9.911436790215916e-01 2.09355e-11 3.38152e-10 3 -4.975991774972813e-01 -4.975991774941057e-01 3.17563e-12 2.10615e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 6.899650631044862e-03 6.899650633673523e-03 2.62866e-12 3.34552e-11 2 1.001947342944220e-01 1.001947343058858e-01 1.14638e-11 1.06456e-10 3 -9.991080907983003e-01 -9.991080908003602e-01 2.05991e-12 1.30993e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -2.803431892051937e+00 -2.803431891994000e+00 5.79372e-11 3.24633e-10 2 -3.387549011995925e+00 -3.387549011941371e+00 5.45537e-11 1.58860e-10 3 2.093642031600474e+00 2.093642031614098e+00 1.36247e-11 3.69745e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.488848899809951e+00 -1.488848899827314e+00 1.73630e-11 2.84931e-10 2 1.469791117766571e+00 1.469791117771157e+00 4.58589e-12 7.12627e-10 3 -2.853228380719391e+00 -2.853228380699850e+00 1.95413e-11 2.04063e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 2.130348964903195e-02 2.130348965346758e-02 4.43564e-12 1.61254e-10 2 -9.459778822260128e-01 -9.459778822489802e-01 2.29674e-11 3.39148e-11 3 -3.281137265362100e+00 -3.281137265355541e+00 6.55964e-12 1.04984e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -7.721921791147979e-02 -7.721921791152227e-02 4.24799e-14 1.41170e-11 2 9.471789862209606e-02 9.471789862074859e-02 1.34748e-12 4.07201e-11 3 9.703122456929115e-01 9.703122456688394e-01 2.40721e-11 2.90389e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 9.521881479906728e-01 9.521881479845742e-01 6.09857e-12 1.26022e-10 2 -2.651271289176942e+00 -2.651271289175829e+00 1.11289e-12 1.98302e-10 3 -2.403407800773674e+00 -2.403407800769466e+00 4.20775e-12 3.70299e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 1.563116026103447e+00 1.563116025997740e+00 1.05707e-10 3.95138e-10 2 4.002450310405089e+00 4.002450310404118e+00 9.70779e-13 2.79003e-11 3 -2.392782260527846e+00 -2.392782260510891e+00 1.69558e-11 1.91299e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -4.906374539265040e-01 -4.906374539294751e-01 2.97107e-12 1.32357e-10 2 8.538604596205949e-01 8.538604596196427e-01 9.52127e-13 2.23855e-10 3 -5.658543819035428e-01 -5.658543819379789e-01 3.44361e-11 7.72301e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -6.752325480924118e+00 -6.752325480811288e+00 1.12830e-10 1.15630e-09 2 4.444154019178039e+00 4.444154019167079e+00 1.09601e-11 3.74828e-10 3 -6.868154132419472e+00 -6.868154132559259e+00 1.39787e-10 2.40723e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -2.020153187016718e+00 -2.020153186986115e+00 3.06031e-11 1.33001e-09 * 2 -8.866939152256115e-01 -8.866939151992308e-01 2.63807e-11 1.09322e-10 3 3.603870214919371e+00 3.603870214894923e+00 2.44476e-11 6.18136e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -1.933885433218966e-01 -1.933885433056941e-01 1.62025e-11 5.22589e-11 2 -1.336452195799454e+00 -1.336452195769385e+00 3.00688e-11 2.20634e-10 3 1.251187409557369e+00 1.251187409551746e+00 5.62239e-12 2.11062e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 3.232664833628304e+00 3.232664833655416e+00 2.71125e-11 4.30305e-11 2 -2.705830692087922e+00 -2.705830692118572e+00 3.06506e-11 7.21601e-10 3 -5.075841099478247e+00 -5.075841099461777e+00 1.64704e-11 3.36136e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 5.763485894787705e-01 5.763485894672919e-01 1.14786e-11 1.92853e-10 2 8.722405388916500e-01 8.722405388728415e-01 1.88085e-11 1.33081e-09 * 3 -2.168092212557954e+00 -2.168092212498759e+00 5.91953e-11 1.57412e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 4.315394950066538e-01 4.315394950140085e-01 7.35467e-12 2.06596e-10 2 -1.175115231622976e+00 -1.175115231617860e+00 5.11657e-12 7.91917e-10 3 8.859625801501592e-01 8.859625800532284e-01 9.69308e-11 1.90167e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 6.310370563326507e+00 6.310370563266569e+00 5.99378e-11 7.32095e-10 2 -5.717824493345434e-01 -5.717824493291346e-01 5.40878e-12 5.65794e-11 3 7.712604485190448e+00 7.712604485168232e+00 2.22160e-11 9.15502e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -1.977754002938631e+00 -1.977754002956909e+00 1.82783e-11 1.08962e-10 2 -5.400203711843055e+00 -5.400203711845192e+00 2.13696e-12 3.92726e-11 3 -3.129615365539181e+00 -3.129615365587115e+00 4.79341e-11 1.51608e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 1.527347447172722e+00 1.527347447132778e+00 3.99445e-11 2.19789e-10 2 1.946635841659974e+00 1.946635841698049e+00 3.80749e-11 2.76512e-10 3 1.528321001170489e+00 1.528321001235880e+00 6.53910e-11 2.27574e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -8.077462042069843e-01 -8.077462042267091e-01 1.97248e-11 2.29462e-10 2 -1.774590124088720e-01 -1.774590124094501e-01 5.78065e-13 6.53680e-10 3 3.696184310657041e-01 3.696184310365586e-01 2.91456e-11 1.33763e-09 * ----------------------------------------------------------------------------------------------------- 28 Pd 1 -5.372429039989830e-01 -5.372429039065296e-01 9.24534e-11 1.09040e-10 2 3.896661464367039e+00 3.896661464420077e+00 5.30371e-11 3.64115e-10 3 3.614183621123456e+00 3.614183621111069e+00 1.23865e-11 7.02913e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -4.741572170702686e+00 -4.741572170574116e+00 1.28570e-10 5.03038e-10 2 -2.889577451690126e+00 -2.889577451697938e+00 7.81197e-12 1.02940e-10 3 -2.240192542683788e-01 -2.240192543098591e-01 4.14803e-11 2.63530e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 2.743533689052854e+00 2.743533689106503e+00 5.36491e-11 2.87636e-10 2 3.384930692671077e+00 3.384930692669918e+00 1.15952e-12 3.82806e-10 3 2.313127580171827e+00 2.313127580125996e+00 4.58313e-11 4.00191e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 5.238563580020186e+00 5.238563580089965e+00 6.97797e-11 5.60841e-10 2 -4.855252504157072e+00 -4.855252504164077e+00 7.00506e-12 8.68816e-11 3 3.312933691820408e-01 3.312933692400249e-01 5.79842e-11 2.26205e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -3.634378477089474e+00 -3.634378477099374e+00 9.89964e-12 7.66466e-10 2 5.432248799059768e+00 5.432248799048994e+00 1.07745e-11 8.92018e-10 3 7.603529353952501e-01 7.603529353855208e-01 9.72922e-12 1.61630e-09 * ----------------------------------------------------------------------------------------------------- * 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 = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 3.80985e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Fe Pd | a0 = 3.7874366959690633 | (Configuration in file "config-FePd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.269826907665605e+00 -1.269826907679139e+00 1.35338e-11 3.78576e-10 2 -1.103255908663177e+00 -1.103255908645856e+00 1.73213e-11 2.37946e-10 3 -1.524846193140226e+00 -1.524846193140174e+00 5.26246e-14 1.55851e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.496235109649366e+00 1.496235109575635e+00 7.37319e-11 1.35764e-10 2 -2.697946312468600e+00 -2.697946312472359e+00 3.75833e-12 7.51164e-11 3 3.538574892052868e-02 3.538574892290395e-02 2.37527e-12 1.66242e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.148175528351126e-01 1.148175528387904e-01 3.67778e-12 1.36682e-10 2 2.397363425172733e+00 2.397363425174081e+00 1.34737e-12 1.47657e-10 3 -4.727355426302924e-01 -4.727355426154837e-01 1.48087e-11 1.21614e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.233987669194063e+00 1.233987669196206e+00 2.14273e-12 2.36839e-10 2 -2.369901365983954e+00 -2.369901365971956e+00 1.19980e-11 2.16415e-10 3 1.220681645700566e+00 1.220681645721998e+00 2.14317e-11 3.39186e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -3.133162378521507e+00 -3.133162378551284e+00 2.97771e-11 1.01295e-10 2 -1.520511396417803e+00 -1.520511396433061e+00 1.52576e-11 8.60529e-11 3 -1.557706526436799e+00 -1.557706526500604e+00 6.38056e-11 2.61931e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -4.730702121163391e-01 -4.730702121177700e-01 1.43086e-12 1.18718e-10 2 8.740602196383320e-01 8.740602196461970e-01 7.86493e-12 2.07424e-09 * 3 1.479347386282950e+00 1.479347386292613e+00 9.66249e-12 1.09378e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 2.788839644573453e-01 2.788839644370009e-01 2.03443e-11 2.80053e-10 2 8.015290618621592e-01 8.015290618527908e-01 9.36839e-12 3.50913e-10 3 7.383007239086342e-02 7.383007224746731e-02 1.43396e-10 1.82496e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 4.365759823186102e+00 4.365759823130895e+00 5.52074e-11 1.88523e-09 * 2 3.017521789116760e+00 3.017521789138349e+00 2.15890e-11 6.33544e-10 3 4.739681928054277e+00 4.739681928094805e+00 4.05285e-11 1.66672e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -1.323862001520900e-01 -1.323862001665385e-01 1.44486e-11 1.17833e-10 2 2.741514774588968e+00 2.741514774645134e+00 5.61662e-11 6.18523e-11 3 -1.588775420656400e+00 -1.588775420661956e+00 5.55600e-12 2.41198e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 5.555382519362940e-01 5.555382519598124e-01 2.35184e-11 1.20959e-10 2 -2.438711240012045e+00 -2.438711240020705e+00 8.66063e-12 1.13751e-10 3 3.187017742554493e-01 3.187017743102343e-01 5.47850e-11 9.03049e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 1.948087267366344e+00 1.948087267384426e+00 1.80820e-11 4.16636e-10 2 -1.751185048930639e+00 -1.751185048868132e+00 6.25062e-11 7.28261e-09 * 3 -3.127685116300469e+00 -3.127685116298271e+00 2.19780e-12 1.57219e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -3.516080527326916e+00 -3.516080527307654e+00 1.92628e-11 1.33574e-10 2 1.756733002716168e+00 1.756733002735053e+00 1.88849e-11 8.85680e-11 3 1.400992638711525e+00 1.400992638709953e+00 1.57163e-12 4.86673e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -9.685929954852581e-01 -9.685929954813697e-01 3.88845e-12 1.15101e-10 2 4.742648927589362e-01 4.742648928026547e-01 4.37184e-11 1.69372e-10 3 -1.173440837325638e+00 -1.173440837319652e+00 5.98654e-12 2.75521e-09 * ----------------------------------------------------------------------------------------------------- 14 Pd 1 -6.260774661057787e-01 -6.260774661195845e-01 1.38057e-11 3.91756e-10 2 -2.775655829680878e-01 -2.775655829892254e-01 2.11376e-11 5.41251e-10 3 5.913425084868621e-01 5.913425086988472e-01 2.11985e-10 2.19618e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.298632528713939e+00 -1.298632528716843e+00 2.90412e-12 1.90787e-11 2 -1.342105876359434e+00 -1.342105876281379e+00 7.80549e-11 2.06483e-10 3 1.248229056358161e+00 1.248229056327496e+00 3.06650e-11 4.16300e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.495769911040614e+00 1.495769911035448e+00 5.16609e-12 2.92817e-10 2 4.837749225045300e-01 4.837749225139475e-01 9.41752e-12 9.48943e-11 3 2.262837746621305e-02 2.262837755173824e-02 8.55252e-11 1.74253e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.524519307351982e-01 -1.524519307344877e-01 7.10459e-13 8.73472e-11 2 -4.260053244999865e-01 -4.260053244708467e-01 2.91398e-11 1.74611e-10 3 -7.047470552925200e-01 -7.047470552948294e-01 2.30937e-12 1.39658e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 2.844924517007255e+00 2.844924517030689e+00 2.34341e-11 2.20725e-10 2 -2.686558931690413e+00 -2.686558931718798e+00 2.83853e-11 4.69265e-11 3 -2.363899818987869e+00 -2.363899818989446e+00 1.57652e-12 5.02768e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -5.088573773487851e-01 -5.088573773765305e-01 2.77454e-11 9.15692e-11 2 -1.100846807865056e+00 -1.100846807862100e+00 2.95519e-12 4.91384e-10 3 3.351071768156753e-01 3.351071768211083e-01 5.43299e-12 2.25322e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.219312969266529e+00 -1.219312969216227e+00 5.03018e-11 2.34548e-10 2 1.524016523625942e-01 1.524016522892206e-01 7.33736e-11 1.11128e-10 3 4.772233481338337e-01 4.772233481362424e-01 2.40874e-12 4.18806e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 9.927995200107405e-01 9.927995199816749e-01 2.90655e-11 1.01809e-09 2 5.074232885342960e-01 5.074232884847891e-01 4.95068e-11 7.28160e-10 3 2.940818825038173e-01 2.940818824999911e-01 3.82616e-12 6.63850e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.390912014139018e+00 -1.390912014240400e+00 1.01382e-10 4.72948e-11 2 -7.704500705686176e-02 -7.704500704974158e-02 7.12018e-12 2.47649e-10 3 1.585216831526508e-01 1.585216831468406e-01 5.81016e-12 1.11845e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.277582637202105e+00 -1.277582637220668e+00 1.85625e-11 1.39054e-10 2 8.338119046614760e-01 8.338119046663321e-01 4.85612e-12 1.06571e-09 3 -1.103559639597563e+00 -1.103559639591847e+00 5.71543e-12 1.07348e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.523117095715310e+00 1.523117095755390e+00 4.00806e-11 3.64701e-10 2 1.195963984123003e+00 1.195963984102393e+00 2.06106e-11 6.92307e-10 3 -1.702668941769640e-01 -1.702668941797518e-01 2.78780e-12 1.14846e-09 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.437110703773719e+00 -2.437110703735533e+00 3.81855e-11 9.93894e-11 2 3.946059211503960e+00 3.946059211427630e+00 7.63301e-11 4.59544e-11 3 1.391818533897950e+00 1.391818533894236e+00 3.71325e-12 7.62068e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.644322698921059e+00 -1.644322698975756e+00 5.46967e-11 5.56967e-09 * 2 -1.201833456741365e-01 -1.201833456659610e-01 8.17554e-12 3.73031e-10 3 1.687633944418933e+00 1.687633944485450e+00 6.65161e-11 1.93954e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 8.901758814518356e-01 8.901758815507425e-01 9.89069e-11 3.58341e-10 2 2.291810519885141e+00 2.291810519885111e+00 2.93099e-14 2.91022e-10 3 1.215246205151551e+00 1.215246205151848e+00 2.97540e-13 2.52182e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 3.465629366274082e-01 3.465629366635792e-01 3.61710e-11 4.87739e-10 2 -9.050951789437659e-01 -9.050951789455225e-01 1.75659e-12 4.46011e-10 3 -1.044991490448131e+00 -1.044991490476853e+00 2.87224e-11 9.13878e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 3.326467418422043e+00 3.326467418435051e+00 1.30078e-11 8.70708e-11 2 -1.158311528612978e+00 -1.158311528621989e+00 9.01079e-12 6.32407e-09 * 3 -8.089655864544223e-01 -8.089655864542754e-01 1.46883e-13 1.55405e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -4.861895716937333e-01 -4.861895717038153e-01 1.00820e-11 3.91056e-09 * 2 -5.220775018976942e-01 -5.220775018959694e-01 1.72484e-12 1.03577e-10 3 -3.114138964881110e-01 -3.114138965156052e-01 2.74943e-11 2.93576e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.049401009962685e-01 -6.049401009712595e-01 2.50090e-11 6.77122e-10 2 -3.124830534357373e-01 -3.124830534779002e-01 4.21628e-11 3.05933e-10 3 -6.883013715547414e-01 -6.883013716197693e-01 6.50280e-11 3.92819e-09 * ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.736176987359859e-01 -2.736176987630316e-01 2.70457e-11 3.60493e-10 2 -6.644432379486888e-01 -6.644432379659470e-01 1.72582e-11 3.57102e-10 3 -4.911852121165709e-02 -4.911852120704241e-02 4.61468e-12 4.04699e-09 * ----------------------------------------------------------------------------------------------------- * 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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 3.77955e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.77955e-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 3.77955e-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.