!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoJimLee_2012_FeP__MO_179420363944_000 Supported species : Fe P 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 = P | a0 = 3.8563308715820312 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 3.818703362389390e-01 3.818703362337267e-01 5.21228e-12 4.82378e-11 2 5.825445469603984e-01 5.825445469668158e-01 6.41742e-12 7.91534e-11 3 3.421184591931376e-01 3.421184591904028e-01 2.73476e-12 5.00337e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 5.989315416734197e-01 5.989315416746384e-01 1.21869e-12 3.64172e-09 * 2 -1.205176668623621e+00 -1.205176668632099e+00 8.47789e-12 1.87729e-10 3 -1.431225315990128e+00 -1.431225315996239e+00 6.11156e-12 2.03523e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 6.825609595406036e-01 6.825609594955806e-01 4.50230e-11 1.86249e-10 2 -1.384978500400063e+00 -1.384978500392182e+00 7.88081e-12 6.53699e-11 3 5.929615394224745e-01 5.929615394295398e-01 7.06524e-12 1.41719e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 1.465616142240173e-01 1.465616142258192e-01 1.80192e-12 1.20344e-10 2 1.653019781367233e+00 1.653019781369406e+00 2.17359e-12 2.52729e-10 3 9.688340146669205e-01 9.688340146569970e-01 9.92351e-12 2.03024e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 1.249948843573279e-01 1.249948843611454e-01 3.81747e-12 5.47440e-10 2 1.407965382001771e+00 1.407965382019995e+00 1.82234e-11 5.62779e-11 3 1.334383642072452e+00 1.334383642073237e+00 7.85594e-13 4.04437e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -1.145951054878333e+00 -1.145951054876471e+00 1.86162e-12 2.09299e-11 2 -3.658710397391144e-01 -3.658710397372686e-01 1.84580e-12 1.92894e-10 3 1.389303464006931e+00 1.389303464015998e+00 9.06697e-12 3.67799e-10 ----------------------------------------------------------------------------------------------------- 7 P 1 -1.140953046236084e+00 -1.140953046298748e+00 6.26641e-11 5.15246e-11 2 1.154572536013837e+00 1.154572536011935e+00 1.90115e-12 1.25330e-09 3 -4.239506655341519e-01 -4.239506655315617e-01 2.59021e-12 2.03925e-10 ----------------------------------------------------------------------------------------------------- 8 P 1 -1.773149558430601e+00 -1.773149558408231e+00 2.23699e-11 2.95961e-10 2 4.430500967711579e-01 4.430500967647247e-01 6.43324e-12 9.33975e-11 3 -6.913617689734061e-01 -6.913617689338427e-01 3.95634e-11 2.92757e-10 ----------------------------------------------------------------------------------------------------- 9 P 1 9.073753287995105e-01 9.073753287872622e-01 1.22483e-11 1.13959e-10 2 4.032157499901288e-01 4.032157499883771e-01 1.75171e-12 5.15216e-11 3 8.368083958487231e-01 8.368083958536665e-01 4.94338e-12 1.70269e-09 * ----------------------------------------------------------------------------------------------------- 10 P 1 -8.723927661357417e-01 -8.723927661396976e-01 3.95595e-12 1.73584e-10 2 -1.228991476120193e+00 -1.228991476116321e+00 3.87246e-12 2.31173e-10 3 5.885027166170559e-01 5.885027166095593e-01 7.49656e-12 3.83062e-11 ----------------------------------------------------------------------------------------------------- 11 P 1 -1.873302599926110e+00 -1.873302599915998e+00 1.01115e-11 9.68521e-11 2 6.896020120105262e-01 6.896020120050104e-01 5.51581e-12 1.56468e-10 3 -7.649802280358311e-01 -7.649802280169937e-01 1.88374e-11 2.43549e-10 ----------------------------------------------------------------------------------------------------- 12 P 1 6.126624338525138e-01 6.126624338610851e-01 8.57125e-12 4.26584e-11 2 -5.679005253005663e-01 -5.679005252989255e-01 1.64080e-12 3.96685e-11 3 -1.109730820764204e+00 -1.109730820757997e+00 6.20726e-12 1.18666e-10 ----------------------------------------------------------------------------------------------------- 13 P 1 1.404968845787353e+00 1.404968845842182e+00 5.48293e-11 1.57099e-10 2 3.998180008492228e-01 3.998180008424699e-01 6.75288e-12 1.29164e-10 3 -3.356786115199968e-01 -3.356786114333404e-01 8.66563e-11 8.91207e-11 ----------------------------------------------------------------------------------------------------- 14 P 1 -7.469398466931025e-01 -7.469398466907141e-01 2.38842e-12 7.28008e-10 2 -8.465766973857441e-01 -8.465766973782450e-01 7.49911e-12 2.86926e-11 3 9.077845300493455e-01 9.077845300454033e-01 3.94218e-12 1.31871e-10 ----------------------------------------------------------------------------------------------------- 15 P 1 -5.914877787042228e-01 -5.914877787184897e-01 1.42669e-11 7.83782e-11 2 1.385057784322591e-01 1.385057784039103e-01 2.83488e-11 1.07806e-10 3 -2.296192375473102e-01 -2.296192374902040e-01 5.71062e-11 8.50435e-11 ----------------------------------------------------------------------------------------------------- 16 P 1 6.304458719993221e-01 6.304458719711518e-01 2.81704e-11 1.86295e-10 2 -5.595153780827344e-01 -5.595153780925226e-01 9.78817e-12 1.01092e-10 3 1.653807859836165e+00 1.653807859814702e+00 2.14628e-11 3.59620e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 1.193248725200934e+00 1.193248725188851e+00 1.20830e-11 3.30797e-10 2 8.261897985992428e-01 8.261897985515468e-01 4.76960e-11 3.71057e-09 * 3 2.689632810376923e-01 2.689632809615063e-01 7.61860e-11 7.73424e-11 ----------------------------------------------------------------------------------------------------- 18 P 1 -1.570778252968561e+00 -1.570778252967636e+00 9.25038e-13 1.59466e-11 2 -2.592475196522078e+00 -2.592475196501990e+00 2.00879e-11 1.09729e-08 * 3 -2.067027218507527e+00 -2.067027218416144e+00 9.13825e-11 2.27895e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -4.348461824777446e-01 -4.348461824881691e-01 1.04245e-11 1.12265e-10 2 7.499854436346103e-01 7.499854436259697e-01 8.64053e-12 1.16844e-10 3 -1.055741074482573e+00 -1.055741074482889e+00 3.15525e-13 2.29635e-09 * ----------------------------------------------------------------------------------------------------- 20 P 1 7.699656012674709e-01 7.699656012645836e-01 2.88736e-12 6.94990e-11 2 -4.374126495816812e-01 -4.374126495880075e-01 6.32627e-12 4.65829e-09 * 3 -1.186900298555495e+00 -1.186900298552994e+00 2.50022e-12 2.14847e-10 ----------------------------------------------------------------------------------------------------- 21 P 1 3.996688914112774e-01 3.996688914233901e-01 1.21127e-11 4.41316e-10 2 1.118104445413466e-01 1.118104445361345e-01 5.21211e-12 9.65619e-11 3 -5.736954203372618e-01 -5.736954202898940e-01 4.73679e-11 4.34658e-11 ----------------------------------------------------------------------------------------------------- 22 P 1 -2.181773714878716e-01 -2.181773715144913e-01 2.66197e-11 5.56181e-10 2 3.993572728941545e-01 3.993572728844826e-01 9.67187e-12 2.55029e-10 3 9.422664424960462e-01 9.422664424780531e-01 1.79931e-11 7.91511e-09 * ----------------------------------------------------------------------------------------------------- 23 P 1 -4.688023888367562e-01 -4.688023888308765e-01 5.87969e-12 4.75256e-09 * 2 -1.260063849694237e-01 -1.260063850014911e-01 3.20674e-11 1.27600e-10 3 -2.893886118990954e-01 -2.893886119066769e-01 7.58149e-12 3.07560e-12 ----------------------------------------------------------------------------------------------------- 24 P 1 2.280726497166974e+00 2.280726497193994e+00 2.70197e-11 5.33568e-10 2 1.172438926701522e+00 1.172438926696381e+00 5.14078e-12 1.00370e-10 3 1.501456363818611e+00 1.501456363850208e+00 3.15967e-11 5.45719e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 -9.622589023934289e-01 -9.622589023553341e-01 3.80949e-11 1.44747e-09 * 2 -2.144943212056591e+00 -2.144943212075081e+00 1.84905e-11 2.14460e-09 * 3 -1.735843928854993e+00 -1.735843928861894e+00 6.90048e-12 1.38147e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 -3.053481675240631e-01 -3.053481675558544e-01 3.17913e-11 2.11457e-10 2 4.689386887254485e-01 4.689386886928953e-01 3.25532e-11 1.39738e-09 * 3 -5.381884808982420e-02 -5.381884815697494e-02 6.71507e-11 2.57531e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 2.354916596812818e-01 2.354916596787297e-01 2.55210e-12 2.37292e-10 2 1.382551975685262e+00 1.382551975687077e+00 1.81499e-12 2.10857e-10 3 9.161695178855778e-02 9.161695179357918e-02 5.02140e-12 6.41705e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 4.369876514171981e-01 4.369876514261677e-01 8.96966e-12 3.45164e-10 2 1.732360608502967e+00 1.732360608520913e+00 1.79454e-11 2.26509e-10 3 2.024318843751284e+00 2.024318843745414e+00 5.86997e-12 3.84805e-09 * ----------------------------------------------------------------------------------------------------- 29 P 1 2.578371803598708e+00 2.578371803604066e+00 5.35794e-12 6.78022e-11 2 -1.893993096545723e-01 -1.893993096704930e-01 1.59207e-11 3.70271e-09 * 3 -5.771309694237186e-01 -5.771309693780095e-01 4.57091e-11 4.37219e-10 ----------------------------------------------------------------------------------------------------- 30 P 1 -1.306792280867864e+00 -1.306792280769349e+00 9.85159e-11 2.19373e-10 2 -1.144644517068899e+00 -1.144644517076142e+00 7.24287e-12 1.52367e-10 3 1.431273075093545e-01 1.431273075050046e-01 4.34991e-12 1.75133e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 4.116788302424430e-02 4.116788302463858e-02 3.94275e-13 2.62115e-10 2 -5.084669437115874e-01 -5.084669437367162e-01 2.51288e-11 1.09869e-10 3 -7.027479573785586e-01 -7.027479574017852e-01 2.32266e-11 1.96993e-10 ----------------------------------------------------------------------------------------------------- 32 P 1 -1.482033168061050e-02 -1.482033168570165e-02 5.09115e-12 1.18122e-10 2 -4.135685444642192e-01 -4.135685444647911e-01 5.71876e-13 3.76500e-11 3 -3.574128362206757e-01 -3.574128362236629e-01 2.98717e-12 1.26319e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 1.24772e-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 = Fe P | a0 = 3.5790050780068663 | (Configuration in file "config-FeP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -3.757177602993068e+00 -3.757177602999514e+00 6.44551e-12 1.18608e-10 2 -3.632346375687716e-01 -3.632346375580146e-01 1.07570e-11 6.50562e-11 3 -2.332744193259492e+00 -2.332744193259670e+00 1.77636e-13 1.31868e-11 ----------------------------------------------------------------------------------------------------- 2 P 1 -1.369482049209010e+00 -1.369482049221626e+00 1.26155e-11 1.65469e-10 2 8.565395403687776e-01 8.565395403610510e-01 7.72660e-12 1.41714e-10 3 -5.871305033475177e+00 -5.871305033521263e+00 4.60858e-11 1.88132e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 2.384936163426693e+00 2.384936163456659e+00 2.99658e-11 3.22014e-10 2 -2.619949161511608e+00 -2.619949161513111e+00 1.50324e-12 1.24087e-10 3 3.601696431568823e+00 3.601696431493115e+00 7.57083e-11 3.28859e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.134797194357798e+00 -1.134797194356076e+00 1.72173e-12 1.13123e-11 2 3.017778399970953e+00 3.017778399934698e+00 3.62546e-11 1.98271e-10 3 -1.111167561161842e+00 -1.111167561179102e+00 1.72595e-11 6.62292e-12 ----------------------------------------------------------------------------------------------------- 5 P 1 1.099282524825992e+00 1.099282524807011e+00 1.89804e-11 1.82063e-10 2 4.073040770531771e-01 4.073040770171374e-01 3.60397e-11 1.20572e-10 3 1.571613708368320e+00 1.571613708379622e+00 1.13023e-11 9.36859e-11 ----------------------------------------------------------------------------------------------------- 6 P 1 -9.271667513506291e-01 -9.271667513880382e-01 3.74091e-11 2.16274e-10 2 9.828875183601498e-01 9.828875184133973e-01 5.32475e-11 2.18397e-10 3 1.358861964815743e+00 1.358861964795087e+00 2.06566e-11 1.33354e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.453103410056652e+00 -1.453103410064004e+00 7.35190e-12 1.86561e-10 2 1.037860619022390e+00 1.037860619019660e+00 2.73026e-12 7.46800e-11 3 -2.903434855451956e-01 -2.903434855502847e-01 5.08904e-12 1.93873e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.076904322094834e+00 3.076904322086327e+00 8.50697e-12 3.29320e-10 2 -2.179350651029043e+00 -2.179350651028830e+00 2.12275e-13 1.67276e-10 3 2.301016362194261e+00 2.301016362169841e+00 2.44196e-11 3.66881e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.132283771178856e-01 8.132283771305038e-01 1.26181e-11 7.17711e-10 2 9.047361976752991e-02 9.047361977826637e-02 1.07365e-11 1.12184e-10 3 7.874583208751469e-01 7.874583208789905e-01 3.84359e-12 6.76355e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -4.298833713576610e-01 -4.298833713434767e-01 1.41843e-11 3.89228e-10 2 -2.960344663423933e-01 -2.960344663709254e-01 2.85321e-11 6.76850e-11 3 -1.590378683776295e+00 -1.590378683761061e+00 1.52347e-11 1.36169e-10 ----------------------------------------------------------------------------------------------------- 11 P 1 1.074883261869591e+00 1.074883261820081e+00 4.95100e-11 2.65775e-10 2 9.671212965389195e-02 9.671212978423004e-02 1.30338e-10 1.63001e-10 3 9.143681426790471e-01 9.143681426895233e-01 1.04762e-11 1.18176e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.101769976550496e+00 -1.101769976545082e+00 5.41389e-12 6.02733e-11 2 -1.373075242093784e+00 -1.373075242088056e+00 5.72853e-12 1.11000e-10 3 1.426929665260991e+00 1.426929665257694e+00 3.29670e-12 3.13655e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.442223716800323e+00 2.442223716808798e+00 8.47455e-12 9.51514e-11 2 1.631318100150745e+00 1.631318100111995e+00 3.87494e-11 8.92588e-11 3 -6.444476106403347e-01 -6.444476106570245e-01 1.66898e-11 1.41733e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 -2.093952544157255e+00 -2.093952544166026e+00 8.77121e-12 9.90554e-11 2 -1.360028291669675e+00 -1.360028291689608e+00 1.99325e-11 4.49283e-11 3 1.281353490658023e+00 1.281353490641488e+00 1.65343e-11 9.15084e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 -1.017565778230755e+00 -1.017565778214476e+00 1.62790e-11 1.56193e-10 2 -1.981979367377582e-01 -1.981979367304471e-01 7.31107e-12 7.99846e-11 3 -1.968289838215327e+00 -1.968289838147588e+00 6.77394e-11 1.18779e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.888613782892967e+00 2.888613782900676e+00 7.70894e-12 2.12296e-10 2 4.126164361241806e-01 4.126164361782006e-01 5.40200e-11 1.55565e-09 * 3 -3.424987176481968e-01 -3.424987176248091e-01 2.33877e-11 4.13549e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.478680219239454e+00 -1.478680219259684e+00 2.02298e-11 6.68017e-11 2 -2.274030840231013e+00 -2.274030840234166e+00 3.15215e-12 6.46212e-11 3 1.396975018828151e+00 1.396975018925873e+00 9.77214e-11 1.55214e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 1.164699808427816e+00 1.164699808446284e+00 1.84672e-11 2.75850e-10 2 2.387178558626702e+00 2.387178558636560e+00 9.85789e-12 7.76417e-09 * 3 -4.460134661686149e+00 -4.460134661675419e+00 1.07292e-11 2.48812e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -4.267548790943456e+00 -4.267548790898337e+00 4.51195e-11 6.90036e-10 2 -8.598272316910652e-01 -8.598272316988782e-01 7.81297e-12 1.74517e-10 3 3.058547250641294e+00 3.058547250612713e+00 2.85816e-11 1.87039e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.655403759475078e+00 1.655403759482792e+00 7.71339e-12 9.91629e-12 2 -1.166531865179421e+00 -1.166531865171176e+00 8.24496e-12 1.63086e-10 3 7.187478930348140e-01 7.187478930255221e-01 9.29190e-12 1.39003e-10 ----------------------------------------------------------------------------------------------------- 21 P 1 -1.230187921513466e+00 -1.230187921475238e+00 3.82274e-11 1.61680e-10 2 -2.687755492988595e+00 -2.687755493059487e+00 7.08917e-11 4.34370e-10 3 -7.977944558630286e+00 -7.977944558724889e+00 9.46034e-11 7.75900e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.462304723770469e-01 7.462304723676091e-01 9.43778e-12 2.09357e-09 * 2 -2.561609911366774e+00 -2.561609911347293e+00 1.94804e-11 5.31065e-10 3 6.522806818902692e-01 6.522806819516963e-01 6.14271e-11 1.97284e-10 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.679600025421920e+00 -1.679600025448748e+00 2.68272e-11 6.63962e-11 2 5.266375586122498e+00 5.266375586108561e+00 1.39373e-11 1.00020e-10 3 1.606108641521867e+00 1.606108641478681e+00 4.31861e-11 5.37093e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 6.957496571428920e+00 6.957496571406800e+00 2.21201e-11 4.98362e-10 2 8.052150839056711e-01 8.052150838427998e-01 6.28713e-11 1.23612e-09 * 3 4.596127046372070e+00 4.596127046339757e+00 3.23128e-11 3.94422e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 -4.849386294499602e+00 -4.849386294492175e+00 7.42784e-12 7.10086e-10 2 -2.433161871126465e+00 -2.433161871136895e+00 1.04299e-11 8.28715e-11 3 -3.118351850980736e+00 -3.118351851009824e+00 2.90874e-11 1.18370e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 3.869982536665966e+00 3.869982536717643e+00 5.16773e-11 2.11613e-10 2 3.389256448423351e+00 3.389256448453762e+00 3.04112e-11 1.34806e-10 3 1.074673525337677e+00 1.074673525346629e+00 8.95239e-12 2.22763e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 3.044131243404271e-01 3.044131243525139e-01 1.20868e-11 3.01483e-10 2 -2.749791286611587e+00 -2.749791286589969e+00 2.16183e-11 3.90335e-10 3 8.183805541761362e-01 8.183805541676294e-01 8.50675e-12 3.84165e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 8.495940479043682e-02 8.495940479033015e-02 1.06665e-13 6.55415e-11 2 9.542459054729434e-01 9.542459055087847e-01 3.58413e-11 5.08757e-09 * 3 2.125858620940047e+00 2.125858621031400e+00 9.13527e-11 2.02910e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -2.277248371220744e+00 -2.277248371225003e+00 4.25970e-12 1.96132e-10 2 -1.277785722488990e-01 -1.277785722532343e-01 4.33534e-12 1.21278e-09 * 3 5.634369998405924e-01 5.634369998015060e-01 3.90864e-11 3.36450e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.241227570468778e-01 -1.241227570586545e-01 1.17766e-11 9.18331e-10 2 8.392281614640873e-01 8.392281614772301e-01 1.31428e-11 1.54129e-10 3 7.048051231757910e-01 7.048051232259592e-01 5.01682e-11 1.65572e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.381620124399541e-03 3.381620116387973e-03 8.01157e-12 2.99754e-10 2 3.254708750460888e-01 3.254708751001257e-01 5.40369e-11 5.10283e-10 3 6.112511795773419e-01 6.112511795636237e-01 1.37181e-11 3.75617e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.250336114904684e-01 6.250336115046516e-01 1.41832e-11 2.15031e-10 2 7.498963988637151e-01 7.498963989044091e-01 4.06940e-11 2.12519e-10 3 -1.462884426737376e+00 -1.462884426742113e+00 4.73710e-12 1.93502e-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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 2.36915e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.36915e-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 2.36915e-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.