!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Supported species : Ag Au Cu 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 = Ag | a0 = 4.089642333984376 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 7.128670737089694e-01 7.128670737249712e-01 1.60018e-11 6.47454e-11 2 -1.051437260912598e-01 -1.051437260846549e-01 6.60494e-12 1.25643e-10 3 -9.124322970334159e-02 -9.124322964888627e-02 5.44553e-11 3.42933e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.992322472274111e-01 -4.992322471954145e-01 3.19966e-11 1.11360e-09 2 4.567334617453246e-01 4.567334617569148e-01 1.15902e-11 3.72342e-10 3 6.966077794589299e-01 6.966077794635660e-01 4.63607e-12 5.48616e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.801955670084840e-01 1.801955670271994e-01 1.87153e-11 4.93515e-10 2 2.166491490111012e-01 2.166491489785201e-01 3.25812e-11 6.41441e-11 3 -3.946807865941281e-01 -3.946807866245787e-01 3.04506e-11 2.98011e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 7.838985943985224e-01 7.838985943642770e-01 3.42454e-11 8.87866e-11 2 9.570791445458499e-01 9.570791445658012e-01 1.99514e-11 1.59444e-10 3 7.498856368478374e-01 7.498856368333241e-01 1.45133e-11 1.89585e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.722974735581056e-01 2.722974735582340e-01 1.28453e-13 2.26411e-09 * 2 2.622595218617410e-01 2.622595218603298e-01 1.41120e-12 3.41445e-10 3 5.485789394253023e-01 5.485789393966405e-01 2.86619e-11 5.91526e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -8.537551873971987e-01 -8.537551874177933e-01 2.05946e-11 7.71228e-11 2 2.703137975798771e-01 2.703137975820516e-01 2.17454e-12 1.39958e-10 3 7.918448412347534e-01 7.918448412337544e-01 9.98979e-13 1.36742e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.046010660667264e-01 5.046010661028076e-01 3.60812e-11 1.88686e-10 2 -1.680605482529518e+00 -1.680605482538358e+00 8.83982e-12 7.87237e-11 3 -2.212488547344728e+00 -2.212488547302874e+00 4.18536e-11 2.47382e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.089938048623398e+00 -1.089938048650403e+00 2.70048e-11 1.09503e-10 2 -8.264720109106911e-01 -8.264720109488529e-01 3.81618e-11 1.33016e-10 3 -1.108551085366903e+00 -1.108551085351493e+00 1.54097e-11 2.14679e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -3.992247588953612e-01 -3.992247589084680e-01 1.31068e-11 4.67884e-11 2 -8.720607243031671e-01 -8.720607242418676e-01 6.12994e-11 3.62346e-10 3 -6.393778364396160e-02 -6.393778363526327e-02 8.69833e-12 1.72624e-09 * ----------------------------------------------------------------------------------------------------- 10 Ag 1 -5.602039934328296e-01 -5.602039934188500e-01 1.39796e-11 1.87080e-09 * 2 1.698438270996208e+00 1.698438271003417e+00 7.20846e-12 3.19542e-10 3 -1.439359312537916e+00 -1.439359312541984e+00 4.06852e-12 2.03400e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -9.374076936045648e-01 -9.374076935828966e-01 2.16682e-11 1.10140e-10 2 -1.829485832530717e+00 -1.829485832538411e+00 7.69429e-12 1.15490e-10 3 2.296902244144239e+00 2.296902244184271e+00 4.00324e-11 1.60711e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 5.863085076206468e-01 5.863085076224408e-01 1.79401e-12 2.06362e-09 * 2 -2.402746504959202e-01 -2.402746505037084e-01 7.78819e-12 7.53956e-10 3 3.342388958132159e-01 3.342388957721305e-01 4.10854e-11 1.14572e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -5.136882899660818e-02 -5.136882902778012e-02 3.11719e-11 5.58733e-09 * 2 -1.409189422292837e+00 -1.409189422281792e+00 1.10456e-11 1.94806e-10 3 -2.652665668381508e+00 -2.652665668430173e+00 4.86646e-11 2.70308e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -4.604786144267539e-01 -4.604786144306646e-01 3.91071e-12 9.38539e-11 2 -2.449883480879995e-01 -2.449883480961666e-01 8.16711e-12 2.32954e-10 3 4.555400957220002e-01 4.555400957400368e-01 1.80367e-11 6.90537e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.240745366907862e+00 2.240745366906873e+00 9.88543e-13 5.77018e-10 2 -8.523634885738975e-01 -8.523634885258246e-01 4.80730e-11 6.07028e-10 3 2.632634762386402e-02 2.632634761938919e-02 4.47483e-12 2.01625e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 7.500499999781134e-01 7.500499999268835e-01 5.12299e-11 4.65576e-10 2 1.757734271929493e+00 1.757734271951465e+00 2.19718e-11 1.73248e-10 3 1.074497362317565e+00 1.074497362330816e+00 1.32516e-11 2.79397e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 4.827633058901493e-01 4.827633058928150e-01 2.66570e-12 2.66138e-11 2 6.056573013239125e-01 6.056573013242946e-01 3.82139e-13 1.49682e-09 * 3 -1.849244858877898e-01 -1.849244858773085e-01 1.04814e-11 7.42421e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -9.349756114552993e-01 -9.349756114985428e-01 4.32435e-11 1.88785e-10 2 6.534508841173333e-01 6.534508841605277e-01 4.31943e-11 4.18819e-09 * 3 8.331987576172709e-01 8.331987576198223e-01 2.55140e-12 2.59325e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.358063588523582e-01 2.358063588351523e-01 1.72059e-11 2.17860e-09 * 2 6.429460456051193e-01 6.429460456273466e-01 2.22273e-11 1.18512e-09 3 -5.209560662649115e-01 -5.209560662748577e-01 9.94616e-12 4.22216e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 8.379506597106348e-01 8.379506597121094e-01 1.47460e-12 1.26254e-10 2 3.003238590825630e-01 3.003238590684116e-01 1.41514e-11 1.08503e-09 3 -8.120366517135200e-01 -8.120366517214971e-01 7.97706e-12 3.15095e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.080229294166533e+00 -1.080229294120403e+00 4.61307e-11 2.15979e-10 2 5.115917161212981e-02 5.115917169320590e-02 8.10761e-11 5.57612e-10 3 8.603642237043695e-01 8.603642236836853e-01 2.06842e-11 3.03493e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 4.414158862854969e-01 4.414158862974795e-01 1.19826e-11 5.49014e-09 * 2 2.009178183293170e+00 2.009178183248845e+00 4.43250e-11 2.32448e-10 3 2.061520560643536e+00 2.061520560723757e+00 8.02203e-11 9.90870e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -7.128493576348889e-01 -7.128493576500060e-01 1.51171e-11 2.04429e-10 2 6.075244217295833e-01 6.075244217475916e-01 1.80083e-11 2.90071e-10 3 -5.651859277281109e-01 -5.651859277783212e-01 5.02103e-11 6.24974e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 2.220025297864957e-01 2.220025298645514e-01 7.80557e-11 8.86164e-11 2 7.827319128343432e-02 7.827319126123015e-02 2.22042e-11 1.43868e-10 3 -8.581814348630719e-01 -8.581814348532812e-01 9.79061e-12 6.47672e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 6.791747937368857e-01 6.791747937306579e-01 6.22780e-12 2.73300e-11 2 -5.286160450036518e-01 -5.286160450173892e-01 1.37375e-11 2.36577e-09 * 3 3.499476796269721e-02 3.499476793503650e-02 2.76607e-11 1.07654e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -8.901261718687803e-01 -8.901261718912150e-01 2.24347e-11 2.43002e-10 2 3.538597838596773e-01 3.538597838736914e-01 1.40141e-11 2.84570e-10 3 -8.527821591826295e-01 -8.527821591881134e-01 5.48395e-12 9.28422e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 7.701794812689187e-01 7.701794812827589e-01 1.38403e-11 6.48059e-11 2 -2.388250180922307e+00 -2.388250180919760e+00 2.54685e-12 1.87988e-09 * 3 -2.393119705271550e-03 -2.393119690967348e-03 1.43042e-11 2.43117e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -7.102304497769840e-01 -7.102304498043255e-01 2.73415e-11 1.74697e-10 2 6.943308058446810e-01 6.943308057988052e-01 4.58757e-11 5.99429e-11 3 -4.583349038709818e-01 -4.583349038994650e-01 2.84832e-11 2.08604e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -5.019137847342723e-01 -5.019137847765518e-01 4.22795e-11 2.63602e-10 2 -7.808471887931026e-01 -7.808471888001082e-01 7.00562e-12 6.43863e-11 3 1.210354582519100e+00 1.210354582573431e+00 5.43312e-11 6.98007e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -1.960042958831791e-01 -1.960042958501157e-01 3.30634e-11 1.91450e-10 2 6.461587513150917e-01 6.461587513367507e-01 2.16590e-11 9.86079e-11 3 8.466550589352803e-01 8.466550589741019e-01 3.88216e-11 1.56780e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 -3.368993259783644e-01 -3.368993259776971e-01 6.67300e-13 1.35834e-09 * 2 -6.436779062871163e-01 -6.436779062858371e-01 1.27920e-12 1.01225e-10 3 -5.735201495933839e-01 -5.735201495839755e-01 9.40847e-12 1.79422e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.145809993240585e-01 5.145809993655711e-01 4.15126e-11 5.03368e-11 2 1.399049900858940e-01 1.399049900935424e-01 7.64833e-12 2.56610e-10 3 -3.026878158780355e-02 -3.026878156856906e-02 1.92345e-11 1.51760e-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 = ----------------------- = 5.97722e-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. MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.080053329467774 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.149185110681137e+00 1.149185110674655e+00 6.48126e-12 5.28741e-11 2 1.247125940506034e+00 1.247125940523920e+00 1.78861e-11 1.36777e-09 3 1.379606073314874e+00 1.379606073329301e+00 1.44273e-11 1.02750e-09 ----------------------------------------------------------------------------------------------------- 2 Au 1 -2.167191442265596e+00 -2.167191442259344e+00 6.25233e-12 1.78242e-09 * 2 -1.756668270750686e+00 -1.756668270689635e+00 6.10514e-11 3.61896e-10 3 -1.336072533562127e+00 -1.336072533708621e+00 1.46495e-10 2.19213e-09 * ----------------------------------------------------------------------------------------------------- 3 Au 1 7.448255863749430e-01 7.448255863046284e-01 7.03146e-11 4.52227e-10 2 -3.243852016690649e-01 -3.243852016270217e-01 4.20432e-11 1.23973e-10 3 -1.447574949801058e+00 -1.447574949845889e+00 4.48308e-11 4.60381e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 4.739632061779245e-01 4.739632061754053e-01 2.51921e-12 1.83900e-10 2 6.617276491897384e-03 6.617276485875753e-03 6.02163e-12 3.22734e-10 3 2.761904083703571e-02 2.761904086929865e-02 3.22629e-11 6.76155e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.884860160892939e-02 8.884860156166834e-02 4.72611e-11 1.44481e-10 2 1.531940077670937e+00 1.531940077683487e+00 1.25508e-11 5.38829e-10 3 1.358279884963762e+00 1.358279884956541e+00 7.22111e-12 1.98187e-09 * ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.508733403622127e+00 -1.508733403625029e+00 2.90146e-12 1.36104e-10 2 7.029878805523039e-02 7.029878809565503e-02 4.04246e-11 3.05219e-10 3 1.092562255916998e+00 1.092562255782408e+00 1.34591e-10 4.37332e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 -7.499162752420530e-01 -7.499162752257319e-01 1.63211e-11 2.76867e-10 2 8.218666022971933e-01 8.218666023538826e-01 5.66893e-11 2.06487e-10 3 -3.696600588569361e-01 -3.696600588435164e-01 1.34197e-11 1.25204e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 3.476714605336520e+00 3.476714605433905e+00 9.73852e-11 3.77877e-10 2 -3.714875934954522e+00 -3.714875934941343e+00 1.31788e-11 9.40013e-11 3 1.140234235229736e+00 1.140234235102997e+00 1.26739e-10 4.21121e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 9.783764815892013e-01 9.783764816087898e-01 1.95884e-11 2.28992e-10 2 -1.484449877700109e-01 -1.484449877835466e-01 1.35357e-11 1.35108e-09 3 1.364672972341017e+00 1.364672972301719e+00 3.92977e-11 3.86549e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -8.508208863520387e-03 -8.508208892139716e-03 2.86193e-11 2.91838e-09 * 2 -1.218175988748973e+00 -1.218175988628850e+00 1.20123e-10 1.40169e-09 3 1.365850507187623e+00 1.365850507172881e+00 1.47415e-11 1.53194e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -2.565319440646578e+00 -2.565319440667801e+00 2.12230e-11 1.03314e-10 2 3.460585530190277e+00 3.460585530136167e+00 5.41096e-11 2.17707e-10 3 -2.221680793386683e+00 -2.221680793478399e+00 9.17155e-11 5.38248e-10 ----------------------------------------------------------------------------------------------------- 12 Au 1 1.337967202647335e+00 1.337967202691523e+00 4.41887e-11 1.62002e-10 2 -1.159714182983450e+00 -1.159714182990593e+00 7.14295e-12 3.35276e-11 3 -5.141726543015401e-01 -5.141726543149127e-01 1.33725e-11 7.56767e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.595905145761644e+00 1.595905145779631e+00 1.79865e-11 2.58920e-10 2 2.356810265435437e+00 2.356810265472638e+00 3.72009e-11 5.39518e-10 3 -1.252943023448747e+00 -1.252943023418631e+00 3.01166e-11 1.26228e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.331654127696158e-01 -8.331654127877451e-01 1.81294e-11 6.85477e-10 2 -1.036548216921771e+00 -1.036548216936687e+00 1.49163e-11 1.36187e-10 3 1.026712991571821e+00 1.026712991600625e+00 2.88036e-11 1.71253e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 1.483935859079653e+00 1.483935859045346e+00 3.43079e-11 1.16175e-10 2 -1.025460765410234e+00 -1.025460765492008e+00 8.17739e-11 3.80852e-10 3 -7.309568932450736e-01 -7.309568932669230e-01 2.18494e-11 4.48033e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 -9.122660443983038e-01 -9.122660444844890e-01 8.61852e-11 6.75775e-09 * 2 1.595779956574331e+00 1.595779956587782e+00 1.34510e-11 3.69482e-10 3 -1.504395240125586e+00 -1.504395240125418e+00 1.68532e-13 2.72424e-08 * ----------------------------------------------------------------------------------------------------- 17 Au 1 4.031347659684069e-01 4.031347659557566e-01 1.26503e-11 5.07548e-10 2 1.191884460873085e+00 1.191884460873025e+00 5.97300e-14 3.48450e-10 3 8.766252243440584e-01 8.766252242320749e-01 1.11984e-10 5.13325e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.312405753640362e-02 -2.312405750008113e-02 3.63225e-11 4.65060e-10 2 -2.402254020215936e+00 -2.402254020073321e+00 1.42615e-10 1.84710e-10 3 2.832207653426447e+00 2.832207653355107e+00 7.13398e-11 7.39339e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.283854500839272e-01 -1.283854500561128e-01 2.78143e-11 1.81056e-10 2 1.101009714212590e+00 1.101009714277231e+00 6.46412e-11 2.55385e-09 * 3 -1.211600561924227e+00 -1.211600561915383e+00 8.84404e-12 1.78496e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.142753383963746e+00 1.142753384006210e+00 4.24640e-11 1.93614e-09 * 2 1.969666233443416e-02 1.969666233245907e-02 1.97509e-12 1.74955e-09 * 3 -1.254023255479867e+00 -1.254023255501999e+00 2.21321e-11 2.35538e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -6.284544059859605e-01 -6.284544060377009e-01 5.17404e-11 1.33522e-10 2 -2.102033175422199e-02 -2.102033176820463e-02 1.39826e-11 7.44973e-10 3 9.308000115726214e-02 9.308000119993826e-02 4.26761e-11 6.40965e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -7.434454586968733e-01 -7.434454586633339e-01 3.35394e-11 2.15947e-10 2 5.251768982230716e-01 5.251768982556038e-01 3.25322e-11 1.80824e-10 3 3.758642734516489e-01 3.758642734151009e-01 3.65479e-11 9.93120e-11 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.106156530291788e+00 -1.106156530269313e+00 2.24749e-11 1.25799e-10 2 1.043660205083307e+00 1.043660205071297e+00 1.20102e-11 2.46238e-10 3 -1.309465649214213e+00 -1.309465649213456e+00 7.56728e-13 7.72538e-12 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.824048761819512e-01 1.824048762127983e-01 3.08472e-11 1.51724e-10 2 5.865210920815441e-01 5.865210920978711e-01 1.63269e-11 2.49960e-10 3 -4.355075851492446e-01 -4.355075851295949e-01 1.96497e-11 2.44695e-09 * ----------------------------------------------------------------------------------------------------- 25 Au 1 -8.510503251162579e-01 -8.510503251309048e-01 1.46470e-11 9.75771e-10 2 5.346501848688940e-01 5.346501848839993e-01 1.51053e-11 7.01307e-10 3 7.096629837494790e-01 7.096629837183648e-01 3.11142e-11 2.01554e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -1.568219377596018e+00 -1.568219377676641e+00 8.06228e-11 9.79998e-09 * 2 1.793679502366677e+00 1.793679502415902e+00 4.92257e-11 5.15945e-11 3 1.349549882031348e+00 1.349549881975362e+00 5.59861e-11 3.68664e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 2.624016869944101e-02 2.624016870258197e-02 3.14096e-12 2.03365e-09 * 2 3.435399367889190e-01 3.435399367670084e-01 2.19106e-11 3.47048e-10 3 -9.608932355780726e-01 -9.608932355486196e-01 2.94530e-11 8.99090e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.092292217935802e+00 1.092292217932989e+00 2.81308e-12 4.97178e-11 2 -1.162538367043840e+00 -1.162538367063950e+00 2.01101e-11 1.45581e-10 3 -1.010686581175368e+00 -1.010686581155963e+00 1.94049e-11 5.61338e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.041671914528089e+00 1.041671914539311e+00 1.12224e-11 1.32177e-10 2 -1.667910330339136e+00 -1.667910330355767e+00 1.66307e-11 2.27238e-10 3 2.375596326821421e+00 2.375596326861742e+00 4.03211e-11 2.52219e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 -6.764991111396951e-01 -6.764991111185099e-01 2.11852e-11 1.50180e-10 2 -1.054941453767947e+00 -1.054941453790464e+00 2.25171e-11 3.03757e-10 3 5.931204444980245e-01 5.931204444666123e-01 3.14122e-11 4.77442e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 -9.717859226252314e-01 -9.717859226668478e-01 4.16164e-11 1.91179e-10 2 6.027074103829444e-02 6.027074107894560e-02 4.06512e-11 3.69170e-10 3 -1.014424297798485e+00 -1.014424297816468e+00 1.79832e-11 1.80429e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.240017403452287e-01 2.240017403623445e-01 1.71158e-11 1.86621e-10 2 -1.598175782762361e+00 -1.598175782780289e+00 1.79281e-11 3.45597e-11 3 -1.387187437795328e+00 -1.387187437801198e+00 5.86953e-12 2.20602e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.57077e-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. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.614960289001466 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 7.835396377609101e-01 7.835396377483511e-01 1.25590e-11 1.39306e-10 2 9.855586887417743e-01 9.855586887330960e-01 8.67828e-12 1.13243e-10 3 9.535426101466469e-01 9.535426101490790e-01 2.43217e-12 3.85421e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.948465803038523e-01 -6.948465801896661e-01 1.14186e-10 3.34270e-10 2 -6.939656501042790e-01 -6.939656501247754e-01 2.04964e-11 1.68540e-10 3 -7.883041091948063e-01 -7.883041092009334e-01 6.12710e-12 2.73248e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.487827726320276e-01 -7.487827726318451e-01 1.82521e-13 1.54681e-10 2 -5.769109356261217e-01 -5.769109356332432e-01 7.12153e-12 2.98214e-10 3 -8.778665706208775e-01 -8.778665707256073e-01 1.04730e-10 1.05803e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 1.008543481233340e+00 1.008543481232328e+00 1.01230e-12 1.69927e-10 2 -2.812113679027383e-01 -2.812113679314330e-01 2.86947e-11 2.36278e-09 * 3 6.760637271768770e-01 6.760637271884027e-01 1.15257e-11 1.38528e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -4.971677744665278e-01 -4.971677744823184e-01 1.57906e-11 3.21448e-10 2 1.032383780785283e+00 1.032383780819755e+00 3.44718e-11 1.50572e-10 3 5.837160019061138e-01 5.837160018754824e-01 3.06314e-11 2.33519e-09 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.101301737688854e-01 -7.101301736692294e-01 9.96561e-11 1.18514e-10 2 -3.449206675867795e-01 -3.449206676533814e-01 6.66019e-11 3.97148e-10 3 8.718278029598331e-01 8.718278030048734e-01 4.50403e-11 7.14306e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 4.562278036945446e-02 4.562278050779901e-02 1.38345e-10 6.73844e-10 2 3.086719648337071e-01 3.086719648817820e-01 4.80749e-11 1.06811e-10 3 2.476714369324577e-01 2.476714368979745e-01 3.44833e-11 1.83277e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 6.373349391059798e-01 6.373349389173134e-01 1.88666e-10 3.88335e-10 2 1.047292851623827e+00 1.047292851651263e+00 2.74361e-11 6.17818e-10 3 -2.994707908144867e-01 -2.994707908252616e-01 1.07749e-11 7.45071e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.495668938144442e-01 5.495668938138207e-01 6.23501e-13 5.79033e-10 2 6.670090245235033e-02 6.670090240255265e-02 4.97977e-11 3.42318e-09 * 3 5.531730760374447e-01 5.531730760358142e-01 1.63047e-12 2.05326e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 5.938186665631237e-01 5.938186665568472e-01 6.27642e-12 1.62934e-09 2 -9.323169672489062e-02 -9.323169668553115e-02 3.93595e-11 7.20233e-09 * 3 -6.154686276929698e-01 -6.154686276881915e-01 4.77829e-12 2.55948e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.526654910131469e+00 -1.526654910141401e+00 9.93228e-12 6.68572e-11 2 -2.166547238455928e+00 -2.166547238560490e+00 1.04561e-10 5.69038e-10 3 1.167940820827686e+00 1.167940820849835e+00 2.21494e-11 4.41284e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.516354060796058e+00 -2.516354060781856e+00 1.42015e-11 2.78541e-10 2 9.420723278592426e-02 9.420723276733063e-02 1.85936e-11 3.95762e-10 3 -2.104584998652853e+00 -2.104584998650162e+00 2.69162e-12 3.59058e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -5.828128747808554e-01 -5.828128747644052e-01 1.64502e-11 4.86595e-10 2 -3.553042597589205e-01 -3.553042596134137e-01 1.45507e-10 8.12433e-11 3 -1.532232643342428e+00 -1.532232643364378e+00 2.19500e-11 1.48527e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.509979889388585e-01 -5.509979889756951e-01 3.68365e-11 1.19800e-09 2 -5.463515901224706e-01 -5.463515901396143e-01 1.71437e-11 6.44200e-10 3 7.966618331066407e-01 7.966618331120819e-01 5.44120e-12 1.74887e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.447432038406171e+00 2.447432038341463e+00 6.47082e-11 1.25389e-10 2 -3.418955669280480e-01 -3.418955668396421e-01 8.84059e-11 6.11456e-10 3 -1.697689578654334e+00 -1.697689578631233e+00 2.31013e-11 2.33155e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.546467998226058e+00 1.546467998416380e+00 1.90322e-10 7.65091e-10 2 1.328583003472236e+00 1.328583003448591e+00 2.36444e-11 4.59325e-10 3 3.531241761151130e-02 3.531241765833219e-02 4.68209e-11 2.50701e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 2.580019060677823e-01 2.580019061475576e-01 7.97752e-11 2.17423e-10 2 3.342918905558563e-01 3.342918905572686e-01 1.41226e-12 2.57992e-10 3 -1.130384183500888e-01 -1.130384183547480e-01 4.65920e-12 2.02708e-09 * ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.646687003275050e+00 1.646687003468585e+00 1.93535e-10 1.75434e-10 2 6.633074047156424e-01 6.633074047422804e-01 2.66380e-11 4.45570e-10 3 -5.612743296044750e-01 -5.612743293769061e-01 2.27569e-10 5.78197e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.901116191256494e-01 1.901116191340460e-01 8.39656e-12 1.63701e-10 2 1.075337368185902e+00 1.075337368265629e+00 7.97267e-11 2.65640e-10 3 -1.155771271300627e+00 -1.155771271334430e+00 3.38030e-11 8.04226e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -5.202355849387980e-01 -5.202355849017307e-01 3.70672e-11 4.27243e-10 2 -1.570086400752160e+00 -1.570086400806455e+00 5.42952e-11 9.32180e-10 3 1.409221153345283e+00 1.409221153420692e+00 7.54090e-11 5.32451e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -3.109289194758800e+00 -3.109289194794271e+00 3.54716e-11 1.13429e-09 2 -1.998781914418073e+00 -1.998781914505961e+00 8.78884e-11 4.76536e-10 3 -1.265760350736323e+00 -1.265760350711755e+00 2.45686e-11 5.40545e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.789011497737897e+00 2.789011497760415e+00 2.25184e-11 9.83471e-09 * 2 1.043416452420983e+00 1.043416452389246e+00 3.17371e-11 4.05875e-09 * 3 -1.943497463149730e+00 -1.943497463130203e+00 1.95277e-11 3.03408e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.580342400148688e+00 1.580342400173161e+00 2.44726e-11 2.38976e-10 2 -1.319952761553989e+00 -1.319952761624403e+00 7.04143e-11 2.05888e-10 3 1.710387292056420e+00 1.710387292100035e+00 4.36151e-11 7.64062e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -4.368142944626132e+00 -4.368142944644155e+00 1.80229e-11 5.03941e-10 2 -8.230295512959860e-01 -8.230295513024207e-01 6.43474e-12 3.21818e-10 3 1.590614011775157e+00 1.590614011734917e+00 4.02400e-11 2.53760e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.898248572544577e+00 -1.898248572532914e+00 1.16631e-11 2.36600e-10 2 -1.043167706058311e+00 -1.043167706081692e+00 2.33804e-11 1.14484e-10 3 -2.663798064013006e+00 -2.663798063984274e+00 2.87321e-11 6.22293e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.696456689619860e+00 3.696456689606439e+00 1.34213e-11 4.63816e-10 2 1.334848850329111e+00 1.334848850252575e+00 7.65361e-11 1.69380e-11 3 1.963860756579591e+00 1.963860756507452e+00 7.21390e-11 3.74331e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.866507742865313e+00 2.866507742862363e+00 2.95053e-12 3.79452e-10 2 -2.716665145345188e+00 -2.716665145172942e+00 1.72246e-10 3.78233e-10 3 1.160204569406439e+00 1.160204569463797e+00 5.73572e-11 3.12744e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.881663218371318e+00 -1.881663218339873e+00 3.14453e-11 4.09617e-10 2 2.183438905868895e+00 2.183438905839544e+00 2.93512e-11 4.72473e-10 3 7.972795554589317e-01 7.972795553865802e-01 7.23515e-11 3.46031e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.463307024974407e+00 -4.463307024975387e+00 9.79661e-13 1.92623e-10 2 -6.619062319733919e-01 -6.619062319749427e-01 1.55076e-12 5.57488e-10 3 1.323267710014397e-01 1.323267711467415e-01 1.45302e-10 3.72165e-09 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.947211442631028e+00 1.947211442575114e+00 5.59146e-11 2.74627e-10 2 1.939723097806791e+00 1.939723097773391e+00 3.34004e-11 6.35076e-10 3 -1.943719256216138e+00 -1.943719256209997e+00 6.14131e-12 5.08616e-09 * ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.844434337314374e+00 3.844434337393686e+00 7.93121e-11 2.65502e-10 2 8.734140659064107e-01 8.734140659232912e-01 1.68805e-11 2.17308e-09 * 3 1.411443020846597e+00 1.411443020979134e+00 1.32537e-10 7.69847e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.362457398232556e+00 -2.362457398190149e+00 4.24070e-11 3.41236e-10 2 1.222752224122581e+00 1.222752224160882e+00 3.83007e-11 3.47027e-10 3 1.501229615168077e+00 1.501229615147002e+00 2.10749e-11 3.71388e-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 = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 3.03236e-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 = Ag Au Cu | a0 = 3.9631014014675383 | (Configuration in file "config-AgAuCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.359333678521733e-01 3.359333678363322e-01 1.58412e-11 5.46763e-10 2 9.964895568857685e-01 9.964895568685335e-01 1.72350e-11 1.02014e-10 3 4.466254245655186e-01 4.466254245425607e-01 2.29579e-11 2.64980e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 5.764127537608631e-01 5.764127537259948e-01 3.48683e-11 1.81397e-10 2 -4.435252666746021e-01 -4.435252667043039e-01 2.97017e-11 7.48325e-10 3 1.150668015489175e+00 1.150668015496651e+00 7.47646e-12 2.44522e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 9.788148414219315e-02 9.788148411346018e-02 2.87330e-11 3.52766e-10 2 7.987080400323766e-01 7.987080400157162e-01 1.66605e-11 1.13762e-09 3 9.999423960716066e-01 9.999423960382782e-01 3.33285e-11 1.60658e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 7.522007017632049e-01 7.522007017610315e-01 2.17337e-12 1.17120e-10 2 -2.850333061415868e-01 -2.850333061314652e-01 1.01216e-11 3.34336e-10 3 -4.831316263006547e-01 -4.831316263172182e-01 1.65635e-11 4.33643e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.935269956400254e-01 4.935269956751618e-01 3.51363e-11 2.54907e-10 2 1.210382287038011e+00 1.210382287020003e+00 1.80085e-11 1.80479e-10 3 5.352147344056281e-01 5.352147343995125e-01 6.11555e-12 1.46834e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 1.108793269781818e+00 1.108793269803494e+00 2.16762e-11 1.52498e-10 2 1.259331477752153e+00 1.259331477761032e+00 8.87890e-12 1.39129e-10 3 -2.647798611301547e+00 -2.647798611310257e+00 8.71081e-12 2.18011e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 2.777583083543803e-01 2.777583083739337e-01 1.95534e-11 2.39939e-10 2 -9.188440153961088e-01 -9.188440154057740e-01 9.66516e-12 1.25889e-10 3 9.927196559340927e-01 9.927196559507027e-01 1.66099e-11 7.27572e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -3.144835522225783e+00 -3.144835522215964e+00 9.81926e-12 3.67157e-09 * 2 9.050006036366502e-01 9.050006036065356e-01 3.01147e-11 1.94169e-10 3 1.839082564995992e+00 1.839082565016811e+00 2.08182e-11 4.57677e-09 * ----------------------------------------------------------------------------------------------------- 9 Ag 1 3.124182633123715e-01 3.124182633335411e-01 2.11696e-11 1.07970e-10 2 3.479110044425643e-03 3.479110006931390e-03 3.74943e-11 3.72412e-10 3 6.633339528589725e-01 6.633339528046897e-01 5.42828e-11 1.94904e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -8.792077339500302e-01 -8.792077338813290e-01 6.87012e-11 5.52631e-11 2 6.126003846340502e-01 6.126003846294313e-01 4.61886e-12 1.38337e-09 3 5.252941793876355e-01 5.252941792132184e-01 1.74417e-10 2.30184e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.415736508149103e+00 1.415736508126523e+00 2.25804e-11 5.80140e-09 * 2 -1.774717685543451e+00 -1.774717685564553e+00 2.11020e-11 8.84810e-11 3 2.831025692777671e-02 2.831025696171094e-02 3.39342e-11 2.60256e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -5.627338437326916e-01 -5.627338437373965e-01 4.70490e-12 3.28131e-10 2 4.960368982115212e-01 4.960368981870388e-01 2.44825e-11 5.27795e-10 3 1.429391745903485e-01 1.429391745939991e-01 3.65058e-12 2.14058e-09 * ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.471675219213853e+00 1.471675219311038e+00 9.71856e-11 5.93795e-10 2 -1.334361546774273e+00 -1.334361546794653e+00 2.03793e-11 3.19958e-10 3 1.036302547961941e+00 1.036302547940738e+00 2.12033e-11 1.08255e-09 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.175528908007141e+00 -1.175528908007465e+00 3.24407e-13 2.05611e-10 2 -8.085766577344363e-01 -8.085766577282688e-01 6.16751e-12 6.19698e-11 3 9.686343240769244e-01 9.686343240622411e-01 1.46833e-11 1.79888e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 -5.688787384601990e-01 -5.688787384320352e-01 2.81638e-11 1.00677e-10 2 -7.774143217848969e-01 -7.774143217625061e-01 2.23908e-11 4.63908e-10 3 -1.384451387656496e-01 -1.384451387657052e-01 5.56222e-14 4.27715e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -6.413095724285792e-01 -6.413095724180740e-01 1.05053e-11 4.18835e-10 2 -6.621120044849838e-01 -6.621120044565763e-01 2.84075e-11 3.86947e-10 3 -5.285846290782790e-01 -5.285846290676671e-01 1.06118e-11 3.94258e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 1.025054859800690e+00 1.025054859878928e+00 7.82387e-11 2.16789e-10 2 1.407012853842542e+00 1.407012853781243e+00 6.12983e-11 4.19972e-10 3 -2.040758432806357e-01 -2.040758432746655e-01 5.97014e-12 1.02970e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -3.142050847497449e-01 -3.142050847593204e-01 9.57545e-12 1.34065e-10 2 -5.453055958129089e-01 -5.453055958614413e-01 4.85324e-11 2.22493e-09 * 3 1.885872107699053e-01 1.885872107624507e-01 7.45462e-12 5.94033e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -4.930644749632557e-02 -4.930644754022880e-02 4.39032e-11 3.51168e-10 2 1.039834411809574e+00 1.039834411780848e+00 2.87261e-11 1.00984e-09 3 -1.095443828411520e+00 -1.095443828354785e+00 5.67351e-11 4.56144e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 9.943092767249717e-01 9.943092767200606e-01 4.91107e-12 7.09995e-10 2 -1.036075426257539e+00 -1.036075426246810e+00 1.07290e-11 2.01405e-10 3 -1.014126896484465e-01 -1.014126896752229e-01 2.67764e-11 4.23236e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -5.595673998337573e-01 -5.595673998404064e-01 6.64913e-12 1.29534e-10 2 3.326723570806359e-01 3.326723570658120e-01 1.48239e-11 4.33412e-10 3 4.323152337790714e-01 4.323152337034201e-01 7.56514e-11 1.41144e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -1.069166511508833e+00 -1.069166511498506e+00 1.03271e-11 3.43765e-10 2 6.626003351077829e-01 6.626003351068639e-01 9.19043e-13 4.66110e-10 3 -3.398152227453583e-01 -3.398152227521399e-01 6.78163e-12 1.40612e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 1.275136024991502e-01 1.275136024763721e-01 2.27781e-11 1.36111e-10 2 -7.853181360558559e-02 -7.853181368232322e-02 7.67376e-11 1.40032e-10 3 -4.574997458816968e-01 -4.574997458744209e-01 7.27590e-12 4.96627e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -7.855171928903404e-01 -7.855171929088581e-01 1.85177e-11 1.62389e-10 2 8.685800355886536e-01 8.685800355813608e-01 7.29283e-12 3.80388e-11 3 -7.356756679454426e-01 -7.356756679803829e-01 3.49403e-11 2.05363e-09 * ----------------------------------------------------------------------------------------------------- 25 Au 1 -5.627703362631196e-02 -5.627703363741419e-02 1.11022e-11 7.99793e-10 2 1.201534721068340e+00 1.201534721151603e+00 8.32630e-11 5.84079e-10 3 -8.918033102094947e-01 -8.918033101867011e-01 2.27935e-11 1.27289e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -5.996808417357998e-01 -5.996808418026447e-01 6.68449e-11 2.08070e-10 2 4.620377758364712e-01 4.620377758435920e-01 7.12086e-12 4.22575e-10 3 -4.036971768419575e-01 -4.036971769349825e-01 9.30250e-11 1.56480e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 -3.235264616697262e-01 -3.235264616433699e-01 2.63563e-11 3.38606e-10 2 -6.774895425612674e-01 -6.774895426170765e-01 5.58091e-11 1.39046e-09 3 4.800547719026192e-01 4.800547717736904e-01 1.28929e-10 5.06342e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.102163774916584e+00 1.102163774916520e+00 6.37268e-14 2.94412e-10 2 -1.171383268759880e+00 -1.171383268726995e+00 3.28844e-11 1.29722e-10 3 -9.748503902613077e-01 -9.748503902247615e-01 3.65462e-11 2.67617e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 1.437652954826835e+00 1.437652954868631e+00 4.17959e-11 1.79010e-10 2 -4.750521235812690e-01 -4.750521235562581e-01 2.50109e-11 5.59748e-10 3 -6.744971611809916e-01 -6.744971611885405e-01 7.54896e-12 3.21408e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -3.495679796015608e-01 -3.495679796295373e-01 2.79766e-11 2.15480e-10 2 -4.320176651913242e-01 -4.320176651843627e-01 6.96143e-12 4.44913e-10 3 3.841584259397584e-01 3.841584258932029e-01 4.65554e-11 4.79069e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -9.336071680844369e-01 -9.336071681023421e-01 1.79052e-11 1.47620e-11 2 -6.361463005120450e-01 -6.361463005062727e-01 5.77227e-12 8.84506e-11 3 -8.364075269535989e-01 -8.364075269635798e-01 9.98090e-12 1.03335e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 4.838850992630466e-01 4.838850992170489e-01 4.59977e-11 1.72431e-10 2 -1.997143077527980e-01 -1.997143077937175e-01 4.09195e-11 1.04263e-10 3 -3.010443008503859e-01 -3.010443008946425e-01 4.42565e-11 9.84861e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 1.07770e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.07770e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.07770e-08 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.