Model Extended KIM ID = === Verification check vc-dimer-continuity-c1 start (2023-06-12 16:23:48) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-dimer-continuity-c1 !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)! distinct dimers for all possible species combinations. (For example if N=3, there are 3+3!/2=6 dimers. If the species are A,B,C, the 6 dimers are AA, BB, CC, AB, AC, BC.) For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 Supported species : C Fe Mn Si ----------------------------------------------------------------------------------------------------- DIMER C--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.81998947e+00 -7.21371775e+00 30 60 none Cutoff separation: 5.00000000e+00 -6.23962630e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -6.23962630e-13 yes 1st-Deriv 1.15931471e+00 ** NO ** 2nd-Deriv 2.74958057e+03 ** NO ** 3rd-Deriv 5.24445475e+04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90999,5.00000] at 410 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CC.dat") ==> Suspected discontinuity encountered at r=4.95999474e+00 (|T^5| = 1.33353501e+00) ==> Suspected discontinuity encountered at r=4.96999474e+00 (|T^5| = 8.45556929e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CC.dat") ==> Suspected discontinuity encountered at r=4.87999474e+00 (|T^5| = 7.50204901e+00) ==> Suspected discontinuity encountered at r=4.88999474e+00 (|T^5| = 7.59641705e+00) ==> Suspected discontinuity encountered at r=4.89999474e+00 (|T^5| = 7.36595823e+00) ==> Suspected discontinuity encountered at r=4.90999474e+00 (|T^5| = 7.73709145e+00) ==> Suspected discontinuity encountered at r=4.92999474e+00 (|T^5| = 3.27597203e+00) ==> Suspected discontinuity encountered at r=4.93999474e+00 (|T^5| = 1.29931768e+01) ==> Suspected discontinuity encountered at r=4.94999474e+00 (|T^5| = 4.56943473e+01) ==> Suspected discontinuity encountered at r=4.95999474e+00 (|T^5| = 1.91435023e+02) ==> Suspected discontinuity encountered at r=4.96999474e+00 (|T^5| = 9.61043352e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CC.dat") ==> Suspected discontinuity encountered at r=9.29994736e-01 (|T^5| = 1.01584608e+01) ==> Suspected discontinuity encountered at r=9.39994736e-01 (|T^5| = 9.23397810e+00) ==> Suspected discontinuity encountered at r=9.49994736e-01 (|T^5| = 1.34566048e+00) ==> Suspected discontinuity encountered at r=9.69994736e-01 (|T^5| = 2.25714008e+00) ==> Suspected discontinuity encountered at r=9.79994736e-01 (|T^5| = 5.40749148e+00) ==> Suspected discontinuity encountered at r=9.89994736e-01 (|T^5| = 3.51076889e+00) ==> Suspected discontinuity encountered at r=1.02999474e+00 (|T^5| = 3.63182234e+00) ==> Suspected discontinuity encountered at r=1.03999474e+00 (|T^5| = 3.81704572e+00) ==> Suspected discontinuity encountered at r=1.05999474e+00 (|T^5| = 1.95496447e+00) ==> Suspected discontinuity encountered at r=1.06999474e+00 (|T^5| = 2.07276242e+00) ==> Suspected discontinuity encountered at r=1.07999474e+00 (|T^5| = 4.37870471e+00) ==> Suspected discontinuity encountered at r=1.08999474e+00 (|T^5| = 2.38763266e+00) ==> Suspected discontinuity encountered at r=1.09999474e+00 (|T^5| = 4.01292868e+00) ==> Suspected discontinuity encountered at r=1.10999474e+00 (|T^5| = 4.71377497e+00) ==> Suspected discontinuity encountered at r=1.11999474e+00 (|T^5| = 2.05953840e+00) ==> Suspected discontinuity encountered at r=1.12999474e+00 (|T^5| = 1.40989000e+00) ==> Suspected discontinuity encountered at r=1.13999474e+00 (|T^5| = 2.60243925e+00) ==> Suspected discontinuity encountered at r=1.14999474e+00 (|T^5| = 6.56317568e+00) ==> Suspected discontinuity encountered at r=1.15999474e+00 (|T^5| = 3.13059032e+00) ==> Suspected discontinuity encountered at r=1.16999474e+00 (|T^5| = 2.45848443e+00) ==> Suspected discontinuity encountered at r=1.17999474e+00 (|T^5| = 8.20707612e+00) ==> Suspected discontinuity encountered at r=1.18999474e+00 (|T^5| = 6.57476593e+00) ==> Suspected discontinuity encountered at r=1.20999474e+00 (|T^5| = 1.74837152e+00) ==> Suspected discontinuity encountered at r=1.21999474e+00 (|T^5| = 2.77239821e+00) ==> Suspected discontinuity encountered at r=1.22999474e+00 (|T^5| = 1.30891767e+00) ==> Suspected discontinuity encountered at r=1.25999474e+00 (|T^5| = 3.01697491e+00) ==> Suspected discontinuity encountered at r=1.26999474e+00 (|T^5| = 1.57686855e+00) ==> Suspected discontinuity encountered at r=1.29999474e+00 (|T^5| = 1.93297249e+00) ==> Suspected discontinuity encountered at r=1.30999474e+00 (|T^5| = 1.66034997e+00) ==> Suspected discontinuity encountered at r=1.32999474e+00 (|T^5| = 1.78552441e+00) ==> Suspected discontinuity encountered at r=1.36999474e+00 (|T^5| = 1.99269386e+00) ==> Suspected discontinuity encountered at r=1.37999474e+00 (|T^5| = 1.04427725e+00) ==> Suspected discontinuity encountered at r=1.40999474e+00 (|T^5| = 1.27347475e+00) ==> Suspected discontinuity encountered at r=1.41999474e+00 (|T^5| = 1.09690271e+00) ==> Suspected discontinuity encountered at r=1.43999474e+00 (|T^5| = 1.17536041e+00) ==> Suspected discontinuity encountered at r=1.47999474e+00 (|T^5| = 1.30732297e+00) ==> Suspected discontinuity encountered at r=1.50999474e+00 (|T^5| = 3.34002637e+00) ==> Suspected discontinuity encountered at r=1.51999474e+00 (|T^5| = 5.62830764e+00) ==> Suspected discontinuity encountered at r=1.52999474e+00 (|T^5| = 1.17952889e+01) ==> Suspected discontinuity encountered at r=1.53999474e+00 (|T^5| = 3.76311261e+01) ==> Suspected discontinuity encountered at r=1.54999474e+00 (|T^5| = 3.39042982e+01) ==> Suspected discontinuity encountered at r=1.55999474e+00 (|T^5| = 1.12891659e+01) ==> Suspected discontinuity encountered at r=1.56999474e+00 (|T^5| = 1.11028309e+00) ==> Suspected discontinuity encountered at r=1.58999474e+00 (|T^5| = 1.52386263e+00) ==> Suspected discontinuity encountered at r=4.86999474e+00 (|T^5| = 3.70883384e+01) ==> Suspected discontinuity encountered at r=4.87999474e+00 (|T^5| = 1.31649632e+03) ==> Suspected discontinuity encountered at r=4.88999474e+00 (|T^5| = 4.14702387e+03) ==> Suspected discontinuity encountered at r=4.89999474e+00 (|T^5| = 4.18080574e+03) ==> Suspected discontinuity encountered at r=4.90999474e+00 (|T^5| = 1.34425500e+03) ==> Suspected discontinuity encountered at r=4.91999474e+00 (|T^5| = 1.68472228e+02) ==> Suspected discontinuity encountered at r=4.92999474e+00 (|T^5| = 5.06785131e+02) ==> Suspected discontinuity encountered at r=4.93999474e+00 (|T^5| = 1.65574160e+03) ==> Suspected discontinuity encountered at r=4.94999474e+00 (|T^5| = 5.88625660e+03) ==> Suspected discontinuity encountered at r=4.95999474e+00 (|T^5| = 3.23760976e+04) ==> Suspected discontinuity encountered at r=4.96999474e+00 (|T^5| = 2.34087431e+06) ----------------------------------------------------------------------------------------------------- DIMER Fe--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.17662480e+00 -1.64115434e+00 31 63 none Cutoff separation: 5.00000000e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.43650251e-02 ** NO ** 2nd-Deriv -1.90694835e-01 ** NO ** 3rd-Deriv 1.70864033e-01 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08831,5.00000] at 392 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeFe.dat") ==> Suspected discontinuity encountered at r=4.87831240e+00 (|T^5| = 1.00439047e+00) ==> Suspected discontinuity encountered at r=4.89831240e+00 (|T^5| = 2.64913866e+00) ==> Suspected discontinuity encountered at r=4.90831240e+00 (|T^5| = 1.77368620e+00) ==> Suspected discontinuity encountered at r=4.93831240e+00 (|T^5| = 1.88054246e+00) ==> Suspected discontinuity encountered at r=4.94831240e+00 (|T^5| = 6.43863699e+00) ==> Suspected discontinuity encountered at r=4.95831240e+00 (|T^5| = 2.52257986e+01) ==> Suspected discontinuity encountered at r=4.96831240e+00 (|T^5| = 2.42849632e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeFe.dat") ==> Suspected discontinuity encountered at r=1.10831240e+00 (|T^5| = 3.23618494e+00) ==> Suspected discontinuity encountered at r=1.11831240e+00 (|T^5| = 1.10019811e+02) ==> Suspected discontinuity encountered at r=1.12831240e+00 (|T^5| = 2.18953768e+02) ==> Suspected discontinuity encountered at r=1.13831240e+00 (|T^5| = 8.25227270e+01) ==> Suspected discontinuity encountered at r=1.14831240e+00 (|T^5| = 6.23186717e+01) ==> Suspected discontinuity encountered at r=1.15831240e+00 (|T^5| = 5.67679983e+01) ==> Suspected discontinuity encountered at r=1.16831240e+00 (|T^5| = 6.40346679e+01) ==> Suspected discontinuity encountered at r=1.17831240e+00 (|T^5| = 5.43966850e+01) ==> Suspected discontinuity encountered at r=1.18831240e+00 (|T^5| = 2.97219375e+01) ==> Suspected discontinuity encountered at r=1.19831240e+00 (|T^5| = 5.94346814e+01) ==> Suspected discontinuity encountered at r=1.20831240e+00 (|T^5| = 2.12046146e+01) ==> Suspected discontinuity encountered at r=1.21831240e+00 (|T^5| = 5.72562220e+00) ==> Suspected discontinuity encountered at r=1.22831240e+00 (|T^5| = 1.53566952e+00) ==> Suspected discontinuity encountered at r=1.23831240e+00 (|T^5| = 2.18285200e+01) ==> Suspected discontinuity encountered at r=1.24831240e+00 (|T^5| = 2.15032511e+01) ==> Suspected discontinuity encountered at r=1.25831240e+00 (|T^5| = 4.36386700e+00) ==> Suspected discontinuity encountered at r=1.28831240e+00 (|T^5| = 1.04137709e+01) ==> Suspected discontinuity encountered at r=1.29831240e+00 (|T^5| = 1.63651364e+01) ==> Suspected discontinuity encountered at r=1.30831240e+00 (|T^5| = 5.50290485e+00) ==> Suspected discontinuity encountered at r=1.31831240e+00 (|T^5| = 2.29395768e+00) ==> Suspected discontinuity encountered at r=1.32831240e+00 (|T^5| = 4.23046632e+00) ==> Suspected discontinuity encountered at r=1.33831240e+00 (|T^5| = 1.45350544e+01) ==> Suspected discontinuity encountered at r=1.34831240e+00 (|T^5| = 1.43800091e+01) ==> Suspected discontinuity encountered at r=1.35831240e+00 (|T^5| = 4.76713497e+00) ==> Suspected discontinuity encountered at r=1.36831240e+00 (|T^5| = 1.24080086e+01) ==> Suspected discontinuity encountered at r=1.37831240e+00 (|T^5| = 8.67677966e+00) ==> Suspected discontinuity encountered at r=1.38831240e+00 (|T^5| = 1.04466921e+01) ==> Suspected discontinuity encountered at r=1.40831240e+00 (|T^5| = 1.64314991e+01) ==> Suspected discontinuity encountered at r=1.41831240e+00 (|T^5| = 1.26507599e+01) ==> Suspected discontinuity encountered at r=1.42831240e+00 (|T^5| = 1.33425434e+00) ==> Suspected discontinuity encountered at r=1.43831240e+00 (|T^5| = 2.36430002e+00) ==> Suspected discontinuity encountered at r=1.44831240e+00 (|T^5| = 1.13061116e+01) ==> Suspected discontinuity encountered at r=1.45831240e+00 (|T^5| = 1.40811490e+01) ==> Suspected discontinuity encountered at r=1.47831240e+00 (|T^5| = 8.69395776e+00) ==> Suspected discontinuity encountered at r=1.48831240e+00 (|T^5| = 6.06396679e+00) ==> Suspected discontinuity encountered at r=1.49831240e+00 (|T^5| = 7.04279447e+00) ==> Suspected discontinuity encountered at r=1.50831240e+00 (|T^5| = 1.28855293e+00) ==> Suspected discontinuity encountered at r=1.51831240e+00 (|T^5| = 1.04830212e+01) ==> Suspected discontinuity encountered at r=1.52831240e+00 (|T^5| = 8.92974294e+00) ==> Suspected discontinuity encountered at r=1.53831240e+00 (|T^5| = 1.34913970e+00) ==> Suspected discontinuity encountered at r=1.54831240e+00 (|T^5| = 1.21019056e+00) ==> Suspected discontinuity encountered at r=1.55831240e+00 (|T^5| = 6.58787961e+00) ==> Suspected discontinuity encountered at r=1.56831240e+00 (|T^5| = 8.72921280e+00) ==> Suspected discontinuity encountered at r=1.58831240e+00 (|T^5| = 4.59440839e+00) ==> Suspected discontinuity encountered at r=1.59831240e+00 (|T^5| = 2.48288317e+00) ==> Suspected discontinuity encountered at r=1.60831240e+00 (|T^5| = 2.59474210e+00) ==> Suspected discontinuity encountered at r=1.62831240e+00 (|T^5| = 5.97082472e+00) ==> Suspected discontinuity encountered at r=1.63831240e+00 (|T^5| = 5.06350394e+00) ==> Suspected discontinuity encountered at r=1.66831240e+00 (|T^5| = 3.44328888e+00) ==> Suspected discontinuity encountered at r=1.67831240e+00 (|T^5| = 4.69204150e+00) ==> Suspected discontinuity encountered at r=1.69831240e+00 (|T^5| = 2.53728420e+00) ==> Suspected discontinuity encountered at r=1.70831240e+00 (|T^5| = 1.83518267e+00) ==> Suspected discontinuity encountered at r=1.71831240e+00 (|T^5| = 2.12246339e+00) ==> Suspected discontinuity encountered at r=1.73831240e+00 (|T^5| = 2.83390310e+00) ==> Suspected discontinuity encountered at r=1.74831240e+00 (|T^5| = 2.58525674e+00) ==> Suspected discontinuity encountered at r=1.77831240e+00 (|T^5| = 1.69326652e+00) ==> Suspected discontinuity encountered at r=1.78831240e+00 (|T^5| = 2.34467437e+00) ==> Suspected discontinuity encountered at r=1.80831240e+00 (|T^5| = 1.23743641e+00) ==> Suspected discontinuity encountered at r=1.82831240e+00 (|T^5| = 1.05281030e+00) ==> Suspected discontinuity encountered at r=1.84831240e+00 (|T^5| = 1.97964626e+00) ==> Suspected discontinuity encountered at r=1.85831240e+00 (|T^5| = 2.36192590e+00) ==> Suspected discontinuity encountered at r=1.86831240e+00 (|T^5| = 1.11404513e+00) ==> Suspected discontinuity encountered at r=1.89831240e+00 (|T^5| = 1.11142001e+00) ==> Suspected discontinuity encountered at r=1.98831240e+00 (|T^5| = 1.07149843e+00) ==> Suspected discontinuity encountered at r=1.99831240e+00 (|T^5| = 1.35729826e+00) ==> Suspected discontinuity encountered at r=2.14831240e+00 (|T^5| = 1.05412676e+00) ==> Suspected discontinuity encountered at r=2.47831240e+00 (|T^5| = 1.11338333e+00) ==> Suspected discontinuity encountered at r=4.87831240e+00 (|T^5| = 2.40655248e+02) ==> Suspected discontinuity encountered at r=4.88831240e+00 (|T^5| = 6.76328410e+02) ==> Suspected discontinuity encountered at r=4.89831240e+00 (|T^5| = 5.81913344e+02) ==> Suspected discontinuity encountered at r=4.90831240e+00 (|T^5| = 9.98440473e+01) ==> Suspected discontinuity encountered at r=4.91831240e+00 (|T^5| = 6.79330999e+01) ==> Suspected discontinuity encountered at r=4.92831240e+00 (|T^5| = 7.18415875e+01) ==> Suspected discontinuity encountered at r=4.93831240e+00 (|T^5| = 2.34483577e+02) ==> Suspected discontinuity encountered at r=4.94831240e+00 (|T^5| = 8.06526391e+02) ==> Suspected discontinuity encountered at r=4.95831240e+00 (|T^5| = 3.95176409e+03) ==> Suspected discontinuity encountered at r=4.96831240e+00 (|T^5| = 1.20290590e+05) ----------------------------------------------------------------------------------------------------- DIMER Mn--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72828974e+00 -2.25293927e+00 32 64 none Cutoff separation: 5.00000000e+00 -1.58146639e-15 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.58146639e-15 yes 1st-Deriv 2.56596127e-01 ** NO ** 2nd-Deriv -2.98682113e-01 ** NO ** 3rd-Deriv -3.41515529e+01 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36414,5.00000] at 364 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MnMn.dat") ==> Suspected discontinuity encountered at r=1.57414487e+00 (|T^5| = 1.23735781e+00) ==> Suspected discontinuity encountered at r=1.58414487e+00 (|T^5| = 2.30889915e+00) ==> Suspected discontinuity encountered at r=1.59414487e+00 (|T^5| = 1.71627393e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MnMn.dat") ==> Suspected discontinuity encountered at r=1.55414487e+00 (|T^5| = 7.69601862e+00) ==> Suspected discontinuity encountered at r=1.56414487e+00 (|T^5| = 6.80944751e+01) ==> Suspected discontinuity encountered at r=1.57414487e+00 (|T^5| = 1.67662879e+02) ==> Suspected discontinuity encountered at r=1.58414487e+00 (|T^5| = 1.79065653e+02) ==> Suspected discontinuity encountered at r=1.59414487e+00 (|T^5| = 8.00173225e+01) ==> Suspected discontinuity encountered at r=1.60414487e+00 (|T^5| = 5.21547693e+00) ==> Suspected discontinuity encountered at r=1.61414487e+00 (|T^5| = 3.26215127e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MnMn.dat") ==> Suspected discontinuity encountered at r=1.51414487e+00 (|T^5| = 1.19586223e+00) ==> Suspected discontinuity encountered at r=1.52414487e+00 (|T^5| = 3.72003884e+00) ==> Suspected discontinuity encountered at r=1.53414487e+00 (|T^5| = 1.51811500e+01) ==> Suspected discontinuity encountered at r=1.54414487e+00 (|T^5| = 1.01353191e+02) ==> Suspected discontinuity encountered at r=1.55414487e+00 (|T^5| = 3.23216641e+03) ==> Suspected discontinuity encountered at r=1.56414487e+00 (|T^5| = 2.07070471e+04) ==> Suspected discontinuity encountered at r=1.57414487e+00 (|T^5| = 4.89009230e+04) ==> Suspected discontinuity encountered at r=1.58414487e+00 (|T^5| = 5.80812231e+04) ==> Suspected discontinuity encountered at r=1.59414487e+00 (|T^5| = 3.64981280e+04) ==> Suspected discontinuity encountered at r=1.60414487e+00 (|T^5| = 1.10062177e+04) ==> Suspected discontinuity encountered at r=1.61414487e+00 (|T^5| = 9.66055951e+02) ==> Suspected discontinuity encountered at r=1.62414487e+00 (|T^5| = 6.09877020e+01) ==> Suspected discontinuity encountered at r=1.63414487e+00 (|T^5| = 1.00666762e+01) ==> Suspected discontinuity encountered at r=1.64414487e+00 (|T^5| = 2.50377204e+00) ==> Suspected discontinuity encountered at r=4.88414487e+00 (|T^5| = 2.42823716e+00) ==> Suspected discontinuity encountered at r=4.89414487e+00 (|T^5| = 5.30486335e+00) ==> Suspected discontinuity encountered at r=4.90414487e+00 (|T^5| = 1.78827494e+00) ==> Suspected discontinuity encountered at r=4.93414487e+00 (|T^5| = 1.69302202e+00) ==> Suspected discontinuity encountered at r=4.94414487e+00 (|T^5| = 5.97058953e+00) ==> Suspected discontinuity encountered at r=4.95414487e+00 (|T^5| = 2.13249381e+01) ==> Suspected discontinuity encountered at r=4.96414487e+00 (|T^5| = 1.12808219e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MnMn.dat") ==> Suspected discontinuity encountered at r=1.38414487e+00 (|T^5| = 2.56803389e+01) ==> Suspected discontinuity encountered at r=1.39414487e+00 (|T^5| = 1.29001029e+01) ==> Suspected discontinuity encountered at r=1.40414487e+00 (|T^5| = 8.06612848e+00) ==> Suspected discontinuity encountered at r=1.41414487e+00 (|T^5| = 1.47163496e+01) ==> Suspected discontinuity encountered at r=1.42414487e+00 (|T^5| = 2.08745754e+01) ==> Suspected discontinuity encountered at r=1.43414487e+00 (|T^5| = 7.38946115e+00) ==> Suspected discontinuity encountered at r=1.44414487e+00 (|T^5| = 1.23822346e+00) ==> Suspected discontinuity encountered at r=1.45414487e+00 (|T^5| = 3.76953308e+00) ==> Suspected discontinuity encountered at r=1.46414487e+00 (|T^5| = 6.67140768e+00) ==> Suspected discontinuity encountered at r=1.47414487e+00 (|T^5| = 9.57927258e+00) ==> Suspected discontinuity encountered at r=1.48414487e+00 (|T^5| = 1.38343382e+01) ==> Suspected discontinuity encountered at r=1.49414487e+00 (|T^5| = 1.47055505e+01) ==> Suspected discontinuity encountered at r=1.50414487e+00 (|T^5| = 4.07304872e+01) ==> Suspected discontinuity encountered at r=1.51414487e+00 (|T^5| = 1.32142591e+02) ==> Suspected discontinuity encountered at r=1.52414487e+00 (|T^5| = 4.52599268e+02) ==> Suspected discontinuity encountered at r=1.53414487e+00 (|T^5| = 2.43159782e+03) ==> Suspected discontinuity encountered at r=1.54414487e+00 (|T^5| = 2.36247461e+04) ==> Suspected discontinuity encountered at r=1.55414487e+00 (|T^5| = 2.25700554e+06) ==> Suspected discontinuity encountered at r=1.56414487e+00 (|T^5| = 1.13011211e+07) ==> Suspected discontinuity encountered at r=1.57414487e+00 (|T^5| = 2.15649484e+07) ==> Suspected discontinuity encountered at r=1.58414487e+00 (|T^5| = 1.94478599e+07) ==> Suspected discontinuity encountered at r=1.59414487e+00 (|T^5| = 7.54039902e+06) ==> Suspected discontinuity encountered at r=1.60414487e+00 (|T^5| = 2.42166022e+05) ==> Suspected discontinuity encountered at r=1.61414487e+00 (|T^5| = 3.82902356e+05) ==> Suspected discontinuity encountered at r=1.62414487e+00 (|T^5| = 1.29958806e+04) ==> Suspected discontinuity encountered at r=1.63414487e+00 (|T^5| = 1.57809682e+03) ==> Suspected discontinuity encountered at r=1.64414487e+00 (|T^5| = 3.11017166e+02) ==> Suspected discontinuity encountered at r=1.65414487e+00 (|T^5| = 8.31495876e+01) ==> Suspected discontinuity encountered at r=1.66414487e+00 (|T^5| = 2.84879940e+01) ==> Suspected discontinuity encountered at r=1.67414487e+00 (|T^5| = 7.92727646e+00) ==> Suspected discontinuity encountered at r=1.68414487e+00 (|T^5| = 6.89756552e+00) ==> Suspected discontinuity encountered at r=1.69414487e+00 (|T^5| = 1.76625724e+00) ==> Suspected discontinuity encountered at r=1.71414487e+00 (|T^5| = 1.31305889e+00) ==> Suspected discontinuity encountered at r=1.73414487e+00 (|T^5| = 1.17889331e+00) ==> Suspected discontinuity encountered at r=1.75414487e+00 (|T^5| = 1.02457802e+00) ==> Suspected discontinuity encountered at r=1.78414487e+00 (|T^5| = 1.00320864e+00) ==> Suspected discontinuity encountered at r=1.80414487e+00 (|T^5| = 1.97875639e+00) ==> Suspected discontinuity encountered at r=1.81414487e+00 (|T^5| = 1.43982845e+00) ==> Suspected discontinuity encountered at r=1.84414487e+00 (|T^5| = 1.59759782e+00) ==> Suspected discontinuity encountered at r=1.85414487e+00 (|T^5| = 2.34704404e+00) ==> Suspected discontinuity encountered at r=1.87414487e+00 (|T^5| = 1.11910159e+00) ==> Suspected discontinuity encountered at r=1.88414487e+00 (|T^5| = 1.05746121e+00) ==> Suspected discontinuity encountered at r=1.89414487e+00 (|T^5| = 1.72442486e+00) ==> Suspected discontinuity encountered at r=1.91414487e+00 (|T^5| = 1.86732676e+00) ==> Suspected discontinuity encountered at r=1.92414487e+00 (|T^5| = 1.95783113e+00) ==> Suspected discontinuity encountered at r=1.95414487e+00 (|T^5| = 1.29062853e+00) ==> Suspected discontinuity encountered at r=1.96414487e+00 (|T^5| = 2.27755885e+00) ==> Suspected discontinuity encountered at r=2.00414487e+00 (|T^5| = 1.36605474e+00) ==> Suspected discontinuity encountered at r=2.02414487e+00 (|T^5| = 1.21213096e+00) ==> Suspected discontinuity encountered at r=2.03414487e+00 (|T^5| = 1.45346948e+00) ==> Suspected discontinuity encountered at r=2.07414487e+00 (|T^5| = 1.49343324e+00) ==> Suspected discontinuity encountered at r=2.18414487e+00 (|T^5| = 1.03723995e+00) ==> Suspected discontinuity encountered at r=2.59414487e+00 (|T^5| = 1.32922985e+00) ==> Suspected discontinuity encountered at r=2.60414487e+00 (|T^5| = 1.97140052e+00) ==> Suspected discontinuity encountered at r=2.61414487e+00 (|T^5| = 1.43375077e+00) ==> Suspected discontinuity encountered at r=4.87414487e+00 (|T^5| = 1.79062473e+02) ==> Suspected discontinuity encountered at r=4.88414487e+00 (|T^5| = 2.89848253e+02) ==> Suspected discontinuity encountered at r=4.89414487e+00 (|T^5| = 2.10764578e+02) ==> Suspected discontinuity encountered at r=4.90414487e+00 (|T^5| = 5.79570514e+02) ==> Suspected discontinuity encountered at r=4.91414487e+00 (|T^5| = 2.69420589e+02) ==> Suspected discontinuity encountered at r=4.92414487e+00 (|T^5| = 6.66528242e+01) ==> Suspected discontinuity encountered at r=4.93414487e+00 (|T^5| = 2.25766689e+02) ==> Suspected discontinuity encountered at r=4.94414487e+00 (|T^5| = 7.33612539e+02) ==> Suspected discontinuity encountered at r=4.95414487e+00 (|T^5| = 2.93240402e+03) ==> Suspected discontinuity encountered at r=4.96414487e+00 (|T^5| = 2.50147753e+04) ----------------------------------------------------------------------------------------------------- DIMER Si--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47761987e+00 -5.07654870e+00 32 64 none Cutoff separation: 5.00000000e+00 -4.82115098e-15 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.82115098e-15 yes 1st-Deriv 8.00540293e-02 ** NO ** 2nd-Deriv -2.23543760e-01 ** NO ** 3rd-Deriv -7.57196523e+03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23881,5.00000] at 377 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SiSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SiSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SiSi.dat") ==> Suspected discontinuity encountered at r=4.89880994e+00 (|T^5| = 1.18956183e+00) ==> Suspected discontinuity encountered at r=4.94880994e+00 (|T^5| = 1.35727757e+00) ==> Suspected discontinuity encountered at r=4.95880994e+00 (|T^5| = 4.48609462e+00) ==> Suspected discontinuity encountered at r=4.96880994e+00 (|T^5| = 4.80502591e+01) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SiSi.dat") ==> Suspected discontinuity encountered at r=1.25880994e+00 (|T^5| = 3.46400512e+00) ==> Suspected discontinuity encountered at r=1.28880994e+00 (|T^5| = 2.10570884e+00) ==> Suspected discontinuity encountered at r=1.29880994e+00 (|T^5| = 2.86254411e+00) ==> Suspected discontinuity encountered at r=1.31880994e+00 (|T^5| = 1.59663862e+00) ==> Suspected discontinuity encountered at r=1.32880994e+00 (|T^5| = 1.14260193e+00) ==> Suspected discontinuity encountered at r=1.33880994e+00 (|T^5| = 1.32916450e+00) ==> Suspected discontinuity encountered at r=1.35880994e+00 (|T^5| = 2.19833035e+00) ==> Suspected discontinuity encountered at r=1.36880994e+00 (|T^5| = 1.74805743e+00) ==> Suspected discontinuity encountered at r=1.39880994e+00 (|T^5| = 1.69011766e+00) ==> Suspected discontinuity encountered at r=1.40880994e+00 (|T^5| = 1.87363551e+00) ==> Suspected discontinuity encountered at r=1.42880994e+00 (|T^5| = 1.35610909e+00) ==> Suspected discontinuity encountered at r=1.44880994e+00 (|T^5| = 1.08434399e+00) ==> Suspected discontinuity encountered at r=1.46880994e+00 (|T^5| = 2.10171695e+00) ==> Suspected discontinuity encountered at r=1.47880994e+00 (|T^5| = 1.51248256e+00) ==> Suspected discontinuity encountered at r=1.50880994e+00 (|T^5| = 1.71603212e+00) ==> Suspected discontinuity encountered at r=1.51880994e+00 (|T^5| = 1.87239475e+00) ==> Suspected discontinuity encountered at r=1.53880994e+00 (|T^5| = 1.36104987e+00) ==> Suspected discontinuity encountered at r=1.55880994e+00 (|T^5| = 1.08375736e+00) ==> Suspected discontinuity encountered at r=1.57880994e+00 (|T^5| = 1.98433197e+00) ==> Suspected discontinuity encountered at r=1.58880994e+00 (|T^5| = 1.46690682e+00) ==> Suspected discontinuity encountered at r=1.61880994e+00 (|T^5| = 1.50929378e+00) ==> Suspected discontinuity encountered at r=1.62880994e+00 (|T^5| = 1.74133183e+00) ==> Suspected discontinuity encountered at r=1.64880994e+00 (|T^5| = 1.20694680e+00) ==> Suspected discontinuity encountered at r=1.68880994e+00 (|T^5| = 1.61797276e+00) ==> Suspected discontinuity encountered at r=1.69880994e+00 (|T^5| = 1.27022683e+00) ==> Suspected discontinuity encountered at r=1.72880994e+00 (|T^5| = 1.14761286e+00) ==> Suspected discontinuity encountered at r=1.73880994e+00 (|T^5| = 1.39749479e+00) ==> Suspected discontinuity encountered at r=1.79880994e+00 (|T^5| = 1.12621815e+00) ==> Suspected discontinuity encountered at r=1.84880994e+00 (|T^5| = 1.69306771e+00) ==> Suspected discontinuity encountered at r=1.85880994e+00 (|T^5| = 1.80332391e+00) ==> Suspected discontinuity encountered at r=2.31880994e+00 (|T^5| = 1.36186297e+00) ==> Suspected discontinuity encountered at r=2.32880994e+00 (|T^5| = 3.92453952e+00) ==> Suspected discontinuity encountered at r=2.33880994e+00 (|T^5| = 2.57607932e+00) ==> Suspected discontinuity encountered at r=2.34880994e+00 (|T^5| = 2.82635133e+00) ==> Suspected discontinuity encountered at r=2.35880994e+00 (|T^5| = 4.19595494e+00) ==> Suspected discontinuity encountered at r=2.36880994e+00 (|T^5| = 1.40921086e+00) ==> Suspected discontinuity encountered at r=4.87880994e+00 (|T^5| = 1.26201197e+02) ==> Suspected discontinuity encountered at r=4.88880994e+00 (|T^5| = 3.72440719e+02) ==> Suspected discontinuity encountered at r=4.89880994e+00 (|T^5| = 3.40742814e+02) ==> Suspected discontinuity encountered at r=4.90880994e+00 (|T^5| = 9.07793723e+01) ==> Suspected discontinuity encountered at r=4.91880994e+00 (|T^5| = 2.69192360e+01) ==> Suspected discontinuity encountered at r=4.92880994e+00 (|T^5| = 1.70902338e+01) ==> Suspected discontinuity encountered at r=4.93880994e+00 (|T^5| = 4.24679389e+01) ==> Suspected discontinuity encountered at r=4.94880994e+00 (|T^5| = 1.34336354e+02) ==> Suspected discontinuity encountered at r=4.95880994e+00 (|T^5| = 6.65219905e+02) ==> Suspected discontinuity encountered at r=4.96880994e+00 (|T^5| = 1.17914303e+04) ----------------------------------------------------------------------------------------------------- DIMER C--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.81284490e+00 -3.00134149e+00 30 61 none Cutoff separation: 5.00000000e+00 -2.14791595e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.14791595e-13 yes 1st-Deriv -1.15952005e-01 ** NO ** 2nd-Deriv 1.15908230e+03 ** NO ** 3rd-Deriv 2.26309276e+04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90642,5.00000] at 410 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CFe.dat") ==> Suspected discontinuity encountered at r=4.96642245e+00 (|T^5| = 1.58009315e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CFe.dat") ==> Suspected discontinuity encountered at r=9.26422448e-01 (|T^5| = 4.60302671e+00) ==> Suspected discontinuity encountered at r=4.87642245e+00 (|T^5| = 1.24182644e+00) ==> Suspected discontinuity encountered at r=4.88642245e+00 (|T^5| = 1.87424721e+00) ==> Suspected discontinuity encountered at r=4.89642245e+00 (|T^5| = 7.07142309e+00) ==> Suspected discontinuity encountered at r=4.90642245e+00 (|T^5| = 3.68999816e+00) ==> Suspected discontinuity encountered at r=4.93642245e+00 (|T^5| = 3.33313351e+00) ==> Suspected discontinuity encountered at r=4.94642245e+00 (|T^5| = 1.20135887e+01) ==> Suspected discontinuity encountered at r=4.95642245e+00 (|T^5| = 4.54601742e+01) ==> Suspected discontinuity encountered at r=4.96642245e+00 (|T^5| = 3.07081244e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CFe.dat") ==> Suspected discontinuity encountered at r=9.26422448e-01 (|T^5| = 4.24126164e+03) ==> Suspected discontinuity encountered at r=9.36422448e-01 (|T^5| = 1.31923400e+02) ==> Suspected discontinuity encountered at r=9.46422448e-01 (|T^5| = 2.84610195e+02) ==> Suspected discontinuity encountered at r=9.56422448e-01 (|T^5| = 3.18009644e+02) ==> Suspected discontinuity encountered at r=9.66422448e-01 (|T^5| = 6.87565543e+01) ==> Suspected discontinuity encountered at r=9.76422448e-01 (|T^5| = 1.62613964e+01) ==> Suspected discontinuity encountered at r=9.86422448e-01 (|T^5| = 9.04657109e+01) ==> Suspected discontinuity encountered at r=9.96422448e-01 (|T^5| = 1.64423106e+02) ==> Suspected discontinuity encountered at r=1.00642245e+00 (|T^5| = 6.13387446e+01) ==> Suspected discontinuity encountered at r=1.01642245e+00 (|T^5| = 4.80131299e+01) ==> Suspected discontinuity encountered at r=1.02642245e+00 (|T^5| = 3.90241014e+01) ==> Suspected discontinuity encountered at r=1.03642245e+00 (|T^5| = 3.30068697e+01) ==> Suspected discontinuity encountered at r=1.04642245e+00 (|T^5| = 3.78691081e+01) ==> Suspected discontinuity encountered at r=1.06642245e+00 (|T^5| = 2.97417546e+01) ==> Suspected discontinuity encountered at r=1.07642245e+00 (|T^5| = 2.02757263e+01) ==> Suspected discontinuity encountered at r=1.08642245e+00 (|T^5| = 1.41010479e+01) ==> Suspected discontinuity encountered at r=1.09642245e+00 (|T^5| = 1.92244184e+01) ==> Suspected discontinuity encountered at r=1.10642245e+00 (|T^5| = 5.85913530e+00) ==> Suspected discontinuity encountered at r=1.11642245e+00 (|T^5| = 1.68596991e+01) ==> Suspected discontinuity encountered at r=1.12642245e+00 (|T^5| = 1.63284560e+01) ==> Suspected discontinuity encountered at r=1.13642245e+00 (|T^5| = 7.25154412e+00) ==> Suspected discontinuity encountered at r=1.14642245e+00 (|T^5| = 7.45641199e+00) ==> Suspected discontinuity encountered at r=1.15642245e+00 (|T^5| = 5.00140161e+00) ==> Suspected discontinuity encountered at r=1.16642245e+00 (|T^5| = 2.19251002e+01) ==> Suspected discontinuity encountered at r=1.17642245e+00 (|T^5| = 1.34550890e+01) ==> Suspected discontinuity encountered at r=1.19642245e+00 (|T^5| = 3.68709438e+00) ==> Suspected discontinuity encountered at r=1.20642245e+00 (|T^5| = 1.16615227e+01) ==> Suspected discontinuity encountered at r=1.21642245e+00 (|T^5| = 1.43760241e+01) ==> Suspected discontinuity encountered at r=1.23642245e+00 (|T^5| = 8.70763192e+00) ==> Suspected discontinuity encountered at r=1.24642245e+00 (|T^5| = 5.17642141e+00) ==> Suspected discontinuity encountered at r=1.25642245e+00 (|T^5| = 5.01274991e+00) ==> Suspected discontinuity encountered at r=1.26642245e+00 (|T^5| = 2.63401599e+00) ==> Suspected discontinuity encountered at r=1.27642245e+00 (|T^5| = 5.37202833e+00) ==> Suspected discontinuity encountered at r=1.28642245e+00 (|T^5| = 6.34351308e+00) ==> Suspected discontinuity encountered at r=1.29642245e+00 (|T^5| = 1.65147504e+00) ==> Suspected discontinuity encountered at r=1.32642245e+00 (|T^5| = 2.95368187e+00) ==> Suspected discontinuity encountered at r=1.33642245e+00 (|T^5| = 3.13120968e+00) ==> Suspected discontinuity encountered at r=1.37642245e+00 (|T^5| = 2.56037112e+00) ==> Suspected discontinuity encountered at r=1.38642245e+00 (|T^5| = 3.75855498e+00) ==> Suspected discontinuity encountered at r=1.40642245e+00 (|T^5| = 1.06943114e+00) ==> Suspected discontinuity encountered at r=1.41642245e+00 (|T^5| = 1.48799909e+00) ==> Suspected discontinuity encountered at r=1.42642245e+00 (|T^5| = 3.73466793e+00) ==> Suspected discontinuity encountered at r=1.43642245e+00 (|T^5| = 2.77914201e+00) ==> Suspected discontinuity encountered at r=1.44642245e+00 (|T^5| = 2.40654938e+00) ==> Suspected discontinuity encountered at r=1.45642245e+00 (|T^5| = 3.62595254e+00) ==> Suspected discontinuity encountered at r=1.46642245e+00 (|T^5| = 1.89045089e+00) ==> Suspected discontinuity encountered at r=1.47642245e+00 (|T^5| = 1.67151600e+00) ==> Suspected discontinuity encountered at r=1.48642245e+00 (|T^5| = 1.30423257e+00) ==> Suspected discontinuity encountered at r=1.49642245e+00 (|T^5| = 4.98717178e+00) ==> Suspected discontinuity encountered at r=1.50642245e+00 (|T^5| = 2.80346233e+00) ==> Suspected discontinuity encountered at r=1.52642245e+00 (|T^5| = 1.22574318e+00) ==> Suspected discontinuity encountered at r=1.53642245e+00 (|T^5| = 3.45178653e+00) ==> Suspected discontinuity encountered at r=1.54642245e+00 (|T^5| = 3.36634864e+00) ==> Suspected discontinuity encountered at r=1.55642245e+00 (|T^5| = 1.22782985e+00) ==> Suspected discontinuity encountered at r=1.56642245e+00 (|T^5| = 3.00606767e+00) ==> Suspected discontinuity encountered at r=1.57642245e+00 (|T^5| = 1.67039198e+00) ==> Suspected discontinuity encountered at r=1.58642245e+00 (|T^5| = 1.49500910e+00) ==> Suspected discontinuity encountered at r=1.60642245e+00 (|T^5| = 5.64346590e+00) ==> Suspected discontinuity encountered at r=1.61642245e+00 (|T^5| = 7.35237920e+00) ==> Suspected discontinuity encountered at r=1.62642245e+00 (|T^5| = 3.46932067e+00) ==> Suspected discontinuity encountered at r=1.64642245e+00 (|T^5| = 1.87518574e+00) ==> Suspected discontinuity encountered at r=1.65642245e+00 (|T^5| = 1.20313380e+00) ==> Suspected discontinuity encountered at r=1.71642245e+00 (|T^5| = 1.12022880e+00) ==> Suspected discontinuity encountered at r=4.87642245e+00 (|T^5| = 3.84991603e+02) ==> Suspected discontinuity encountered at r=4.88642245e+00 (|T^5| = 9.41590288e+02) ==> Suspected discontinuity encountered at r=4.89642245e+00 (|T^5| = 5.20673916e+02) ==> Suspected discontinuity encountered at r=4.90642245e+00 (|T^5| = 2.60021242e+02) ==> Suspected discontinuity encountered at r=4.91642245e+00 (|T^5| = 2.42814727e+02) ==> Suspected discontinuity encountered at r=4.92642245e+00 (|T^5| = 1.32875055e+02) ==> Suspected discontinuity encountered at r=4.93642245e+00 (|T^5| = 4.50678388e+02) ==> Suspected discontinuity encountered at r=4.94642245e+00 (|T^5| = 1.51467313e+03) ==> Suspected discontinuity encountered at r=4.95642245e+00 (|T^5| = 6.70132946e+03) ==> Suspected discontinuity encountered at r=4.96642245e+00 (|T^5| = 8.91010057e+04) ----------------------------------------------------------------------------------------------------- DIMER C--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16985260e+00 -4.53302623e+00 31 63 none Cutoff separation: 5.00000000e+00 -1.45110035e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.45110035e-13 yes 1st-Deriv 4.02491129e-01 ** NO ** 2nd-Deriv 1.25206419e+03 ** NO ** 3rd-Deriv 2.40744413e+04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08493,5.00000] at 392 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMn.dat") ==> Suspected discontinuity encountered at r=1.57492630e+00 (|T^5| = 1.33834803e+00) ==> Suspected discontinuity encountered at r=1.58492630e+00 (|T^5| = 2.21110739e+00) ==> Suspected discontinuity encountered at r=1.59492630e+00 (|T^5| = 1.48762389e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMn.dat") ==> Suspected discontinuity encountered at r=1.37492630e+00 (|T^5| = 3.40027692e+00) ==> Suspected discontinuity encountered at r=1.38492630e+00 (|T^5| = 1.15578674e+01) ==> Suspected discontinuity encountered at r=1.39492630e+00 (|T^5| = 1.23983950e+01) ==> Suspected discontinuity encountered at r=1.40492630e+00 (|T^5| = 3.84733706e+00) ==> Suspected discontinuity encountered at r=1.55492630e+00 (|T^5| = 7.71343190e+00) ==> Suspected discontinuity encountered at r=1.56492630e+00 (|T^5| = 5.06713082e+01) ==> Suspected discontinuity encountered at r=1.57492630e+00 (|T^5| = 1.01273267e+02) ==> Suspected discontinuity encountered at r=1.58492630e+00 (|T^5| = 8.15516495e+01) ==> Suspected discontinuity encountered at r=1.59492630e+00 (|T^5| = 1.55094561e+01) ==> Suspected discontinuity encountered at r=1.60492630e+00 (|T^5| = 1.06221879e+01) ==> Suspected discontinuity encountered at r=1.61492630e+00 (|T^5| = 2.94891563e+00) ==> Suspected discontinuity encountered at r=4.96492630e+00 (|T^5| = 1.53625205e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMn.dat") ==> Suspected discontinuity encountered at r=1.35492630e+00 (|T^5| = 2.21786432e+00) ==> Suspected discontinuity encountered at r=1.36492630e+00 (|T^5| = 2.30864663e+02) ==> Suspected discontinuity encountered at r=1.37492630e+00 (|T^5| = 7.56242624e+02) ==> Suspected discontinuity encountered at r=1.38492630e+00 (|T^5| = 6.11913788e+02) ==> Suspected discontinuity encountered at r=1.39492630e+00 (|T^5| = 4.73549339e+02) ==> Suspected discontinuity encountered at r=1.40492630e+00 (|T^5| = 9.21946722e+02) ==> Suspected discontinuity encountered at r=1.41492630e+00 (|T^5| = 3.82360345e+02) ==> Suspected discontinuity encountered at r=1.42492630e+00 (|T^5| = 1.73161977e+01) ==> Suspected discontinuity encountered at r=1.52492630e+00 (|T^5| = 2.95232838e+00) ==> Suspected discontinuity encountered at r=1.53492630e+00 (|T^5| = 1.16528727e+01) ==> Suspected discontinuity encountered at r=1.54492630e+00 (|T^5| = 8.37359830e+01) ==> Suspected discontinuity encountered at r=1.55492630e+00 (|T^5| = 3.86800977e+03) ==> Suspected discontinuity encountered at r=1.56492630e+00 (|T^5| = 2.33152258e+04) ==> Suspected discontinuity encountered at r=1.57492630e+00 (|T^5| = 5.34604971e+04) ==> Suspected discontinuity encountered at r=1.58492630e+00 (|T^5| = 6.19310324e+04) ==> Suspected discontinuity encountered at r=1.59492630e+00 (|T^5| = 3.77481466e+04) ==> Suspected discontinuity encountered at r=1.60492630e+00 (|T^5| = 1.07975342e+04) ==> Suspected discontinuity encountered at r=1.61492630e+00 (|T^5| = 7.90151027e+02) ==> Suspected discontinuity encountered at r=1.62492630e+00 (|T^5| = 6.12898752e+01) ==> Suspected discontinuity encountered at r=1.63492630e+00 (|T^5| = 1.11467807e+01) ==> Suspected discontinuity encountered at r=1.64492630e+00 (|T^5| = 3.02576373e+00) ==> Suspected discontinuity encountered at r=1.65492630e+00 (|T^5| = 1.04401618e+00) ==> Suspected discontinuity encountered at r=4.88492630e+00 (|T^5| = 2.95261411e+00) ==> Suspected discontinuity encountered at r=4.89492630e+00 (|T^5| = 7.30191614e+00) ==> Suspected discontinuity encountered at r=4.90492630e+00 (|T^5| = 3.23440698e+00) ==> Suspected discontinuity encountered at r=4.91492630e+00 (|T^5| = 1.16791653e+00) ==> Suspected discontinuity encountered at r=4.93492630e+00 (|T^5| = 2.90730859e+00) ==> Suspected discontinuity encountered at r=4.94492630e+00 (|T^5| = 1.22909837e+01) ==> Suspected discontinuity encountered at r=4.95492630e+00 (|T^5| = 4.72959951e+01) ==> Suspected discontinuity encountered at r=4.96492630e+00 (|T^5| = 2.74297248e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMn.dat") ==> Suspected discontinuity encountered at r=1.10492630e+00 (|T^5| = 8.05408371e+00) ==> Suspected discontinuity encountered at r=1.12492630e+00 (|T^5| = 2.38555452e+00) ==> Suspected discontinuity encountered at r=1.13492630e+00 (|T^5| = 7.02911243e+00) ==> Suspected discontinuity encountered at r=1.14492630e+00 (|T^5| = 7.48026342e+00) ==> Suspected discontinuity encountered at r=1.15492630e+00 (|T^5| = 1.73889576e+00) ==> Suspected discontinuity encountered at r=1.16492630e+00 (|T^5| = 5.87763193e+00) ==> Suspected discontinuity encountered at r=1.17492630e+00 (|T^5| = 3.35697274e+00) ==> Suspected discontinuity encountered at r=1.18492630e+00 (|T^5| = 2.93188247e+00) ==> Suspected discontinuity encountered at r=1.20492630e+00 (|T^5| = 6.31204218e+00) ==> Suspected discontinuity encountered at r=1.21492630e+00 (|T^5| = 4.27735753e+00) ==> Suspected discontinuity encountered at r=1.23492630e+00 (|T^5| = 1.33369753e+00) ==> Suspected discontinuity encountered at r=1.24492630e+00 (|T^5| = 3.88661585e+00) ==> Suspected discontinuity encountered at r=1.25492630e+00 (|T^5| = 4.07115029e+00) ==> Suspected discontinuity encountered at r=1.26492630e+00 (|T^5| = 1.04157476e+00) ==> Suspected discontinuity encountered at r=1.27492630e+00 (|T^5| = 3.27473855e+00) ==> Suspected discontinuity encountered at r=1.28492630e+00 (|T^5| = 1.86173753e+00) ==> Suspected discontinuity encountered at r=1.29492630e+00 (|T^5| = 1.62266924e+00) ==> Suspected discontinuity encountered at r=1.31492630e+00 (|T^5| = 3.58539765e+00) ==> Suspected discontinuity encountered at r=1.32492630e+00 (|T^5| = 2.38590344e+00) ==> Suspected discontinuity encountered at r=1.35492630e+00 (|T^5| = 6.45376171e+03) ==> Suspected discontinuity encountered at r=1.36492630e+00 (|T^5| = 6.77813123e+04) ==> Suspected discontinuity encountered at r=1.37492630e+00 (|T^5| = 4.65262931e+05) ==> Suspected discontinuity encountered at r=1.38492630e+00 (|T^5| = 1.07273234e+06) ==> Suspected discontinuity encountered at r=1.39492630e+00 (|T^5| = 1.21749955e+06) ==> Suspected discontinuity encountered at r=1.40492630e+00 (|T^5| = 7.15966382e+05) ==> Suspected discontinuity encountered at r=1.41492630e+00 (|T^5| = 1.95234741e+05) ==> Suspected discontinuity encountered at r=1.42492630e+00 (|T^5| = 1.39532091e+04) ==> Suspected discontinuity encountered at r=1.43492630e+00 (|T^5| = 1.50794153e+03) ==> Suspected discontinuity encountered at r=1.44492630e+00 (|T^5| = 3.60278188e+02) ==> Suspected discontinuity encountered at r=1.45492630e+00 (|T^5| = 5.99222374e+01) ==> Suspected discontinuity encountered at r=1.46492630e+00 (|T^5| = 3.70907721e+02) ==> Suspected discontinuity encountered at r=1.47492630e+00 (|T^5| = 7.04981805e+02) ==> Suspected discontinuity encountered at r=1.48492630e+00 (|T^5| = 2.79607469e+02) ==> Suspected discontinuity encountered at r=1.49492630e+00 (|T^5| = 1.77488252e+02) ==> Suspected discontinuity encountered at r=1.50492630e+00 (|T^5| = 1.92434991e+02) ==> Suspected discontinuity encountered at r=1.51492630e+00 (|T^5| = 3.74131972e+01) ==> Suspected discontinuity encountered at r=1.52492630e+00 (|T^5| = 5.05902635e+02) ==> Suspected discontinuity encountered at r=1.53492630e+00 (|T^5| = 1.93629406e+03) ==> Suspected discontinuity encountered at r=1.54492630e+00 (|T^5| = 2.01870031e+04) ==> Suspected discontinuity encountered at r=1.55492630e+00 (|T^5| = 3.82416445e+06) ==> Suspected discontinuity encountered at r=1.56492630e+00 (|T^5| = 1.91476883e+07) ==> Suspected discontinuity encountered at r=1.57492630e+00 (|T^5| = 3.74770987e+07) ==> Suspected discontinuity encountered at r=1.58492630e+00 (|T^5| = 3.58135732e+07) ==> Suspected discontinuity encountered at r=1.59492630e+00 (|T^5| = 1.62141165e+07) ==> Suspected discontinuity encountered at r=1.60492630e+00 (|T^5| = 2.28186521e+06) ==> Suspected discontinuity encountered at r=1.61492630e+00 (|T^5| = 2.80508460e+05) ==> Suspected discontinuity encountered at r=1.62492630e+00 (|T^5| = 1.22451939e+04) ==> Suspected discontinuity encountered at r=1.63492630e+00 (|T^5| = 1.63839616e+03) ==> Suspected discontinuity encountered at r=1.64492630e+00 (|T^5| = 4.21200289e+02) ==> Suspected discontinuity encountered at r=1.65492630e+00 (|T^5| = 6.04951941e+01) ==> Suspected discontinuity encountered at r=1.66492630e+00 (|T^5| = 3.31442908e+01) ==> Suspected discontinuity encountered at r=1.67492630e+00 (|T^5| = 2.44296049e+01) ==> Suspected discontinuity encountered at r=1.68492630e+00 (|T^5| = 2.76729476e+01) ==> Suspected discontinuity encountered at r=1.69492630e+00 (|T^5| = 4.39861227e+01) ==> Suspected discontinuity encountered at r=1.70492630e+00 (|T^5| = 2.62259667e+00) ==> Suspected discontinuity encountered at r=1.71492630e+00 (|T^5| = 2.45506645e+01) ==> Suspected discontinuity encountered at r=1.72492630e+00 (|T^5| = 1.54691067e+01) ==> Suspected discontinuity encountered at r=1.73492630e+00 (|T^5| = 1.36857850e+01) ==> Suspected discontinuity encountered at r=1.74492630e+00 (|T^5| = 5.56504327e+00) ==> Suspected discontinuity encountered at r=1.75492630e+00 (|T^5| = 1.75782837e+01) ==> Suspected discontinuity encountered at r=1.76492630e+00 (|T^5| = 1.77925137e+01) ==> Suspected discontinuity encountered at r=1.77492630e+00 (|T^5| = 3.52405242e+00) ==> Suspected discontinuity encountered at r=1.79492630e+00 (|T^5| = 4.90414701e+00) ==> Suspected discontinuity encountered at r=1.80492630e+00 (|T^5| = 9.97073130e+00) ==> Suspected discontinuity encountered at r=1.81492630e+00 (|T^5| = 4.64826502e+00) ==> Suspected discontinuity encountered at r=1.82492630e+00 (|T^5| = 2.10503168e+00) ==> Suspected discontinuity encountered at r=1.83492630e+00 (|T^5| = 1.86734639e+00) ==> Suspected discontinuity encountered at r=1.84492630e+00 (|T^5| = 1.52215273e+00) ==> Suspected discontinuity encountered at r=1.85492630e+00 (|T^5| = 3.43033603e+00) ==> Suspected discontinuity encountered at r=1.86492630e+00 (|T^5| = 2.28322930e+00) ==> Suspected discontinuity encountered at r=1.87492630e+00 (|T^5| = 1.00127551e+00) ==> Suspected discontinuity encountered at r=1.88492630e+00 (|T^5| = 1.54390943e+00) ==> Suspected discontinuity encountered at r=1.89492630e+00 (|T^5| = 1.38119513e+00) ==> Suspected discontinuity encountered at r=1.90492630e+00 (|T^5| = 3.22112217e+00) ==> Suspected discontinuity encountered at r=1.91492630e+00 (|T^5| = 2.00449336e+00) ==> Suspected discontinuity encountered at r=1.92492630e+00 (|T^5| = 2.54092262e+00) ==> Suspected discontinuity encountered at r=1.93492630e+00 (|T^5| = 3.26677692e+00) ==> Suspected discontinuity encountered at r=1.94492630e+00 (|T^5| = 1.61890062e+00) ==> Suspected discontinuity encountered at r=1.95492630e+00 (|T^5| = 1.47742569e+00) ==> Suspected discontinuity encountered at r=1.96492630e+00 (|T^5| = 1.15533358e+00) ==> Suspected discontinuity encountered at r=1.97492630e+00 (|T^5| = 4.46736799e+00) ==> Suspected discontinuity encountered at r=1.98492630e+00 (|T^5| = 2.55301418e+00) ==> Suspected discontinuity encountered at r=2.00492630e+00 (|T^5| = 1.00693328e+00) ==> Suspected discontinuity encountered at r=2.01492630e+00 (|T^5| = 2.87895651e+00) ==> Suspected discontinuity encountered at r=2.02492630e+00 (|T^5| = 2.92624493e+00) ==> Suspected discontinuity encountered at r=2.03492630e+00 (|T^5| = 1.54705835e+00) ==> Suspected discontinuity encountered at r=2.04492630e+00 (|T^5| = 3.48968013e+00) ==> Suspected discontinuity encountered at r=2.06492630e+00 (|T^5| = 1.77039398e+00) ==> Suspected discontinuity encountered at r=2.07492630e+00 (|T^5| = 1.43312805e+00) ==> Suspected discontinuity encountered at r=2.08492630e+00 (|T^5| = 1.77207778e+00) ==> Suspected discontinuity encountered at r=2.09492630e+00 (|T^5| = 1.15514190e+00) ==> Suspected discontinuity encountered at r=2.12492630e+00 (|T^5| = 1.00677597e+00) ==> Suspected discontinuity encountered at r=2.13492630e+00 (|T^5| = 1.07997493e+00) ==> Suspected discontinuity encountered at r=2.36492630e+00 (|T^5| = 1.53688479e+00) ==> Suspected discontinuity encountered at r=2.37492630e+00 (|T^5| = 5.59711899e+00) ==> Suspected discontinuity encountered at r=2.38492630e+00 (|T^5| = 8.59430486e+00) ==> Suspected discontinuity encountered at r=2.39492630e+00 (|T^5| = 5.92634791e+00) ==> Suspected discontinuity encountered at r=2.40492630e+00 (|T^5| = 1.63988043e+00) ==> Suspected discontinuity encountered at r=2.59492630e+00 (|T^5| = 1.34663449e+00) ==> Suspected discontinuity encountered at r=2.60492630e+00 (|T^5| = 1.97455729e+00) ==> Suspected discontinuity encountered at r=2.61492630e+00 (|T^5| = 1.44215492e+00) ==> Suspected discontinuity encountered at r=4.87492630e+00 (|T^5| = 2.91046679e+02) ==> Suspected discontinuity encountered at r=4.88492630e+00 (|T^5| = 5.78072220e+02) ==> Suspected discontinuity encountered at r=4.90492630e+00 (|T^5| = 6.28453202e+02) ==> Suspected discontinuity encountered at r=4.91492630e+00 (|T^5| = 3.11925740e+02) ==> Suspected discontinuity encountered at r=4.92492630e+00 (|T^5| = 1.27534946e+02) ==> Suspected discontinuity encountered at r=4.93492630e+00 (|T^5| = 4.82726071e+02) ==> Suspected discontinuity encountered at r=4.94492630e+00 (|T^5| = 1.63338838e+03) ==> Suspected discontinuity encountered at r=4.95492630e+00 (|T^5| = 6.80720897e+03) ==> Suspected discontinuity encountered at r=4.96492630e+00 (|T^5| = 6.59608241e+04) ----------------------------------------------------------------------------------------------------- DIMER C--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06554919e+00 -1.59970522e+00 34 70 none Cutoff separation: 5.00000000e+00 -4.28124722e-13 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -4.28124722e-13 yes 1st-Deriv 3.90420862e-01 ** NO ** 2nd-Deriv 1.83758157e+03 ** NO ** 3rd-Deriv 4.19042651e+04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03277,5.00000] at 297 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSi.dat") ==> Suspected discontinuity encountered at r=4.96277460e+00 (|T^5| = 1.54110852e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSi.dat") ==> Suspected discontinuity encountered at r=4.88277460e+00 (|T^5| = 2.56333636e+00) ==> Suspected discontinuity encountered at r=4.89277460e+00 (|T^5| = 4.27913967e+00) ==> Suspected discontinuity encountered at r=4.90277460e+00 (|T^5| = 1.32833854e+00) ==> Suspected discontinuity encountered at r=4.91277460e+00 (|T^5| = 2.34271431e+00) ==> Suspected discontinuity encountered at r=4.92277460e+00 (|T^5| = 1.09322372e+00) ==> Suspected discontinuity encountered at r=4.93277460e+00 (|T^5| = 1.70901931e+00) ==> Suspected discontinuity encountered at r=4.94277460e+00 (|T^5| = 1.24059575e+01) ==> Suspected discontinuity encountered at r=4.95277460e+00 (|T^5| = 5.13358211e+01) ==> Suspected discontinuity encountered at r=4.96277460e+00 (|T^5| = 2.60154104e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSi.dat") ==> Suspected discontinuity encountered at r=4.87277460e+00 (|T^5| = 1.13164578e+02) ==> Suspected discontinuity encountered at r=4.88277460e+00 (|T^5| = 3.47324709e+01) ==> Suspected discontinuity encountered at r=4.89277460e+00 (|T^5| = 5.23486307e+02) ==> Suspected discontinuity encountered at r=4.90277460e+00 (|T^5| = 8.38874763e+02) ==> Suspected discontinuity encountered at r=4.91277460e+00 (|T^5| = 2.52152751e+02) ==> Suspected discontinuity encountered at r=4.92277460e+00 (|T^5| = 1.04058059e+02) ==> Suspected discontinuity encountered at r=4.93277460e+00 (|T^5| = 5.33316171e+02) ==> Suspected discontinuity encountered at r=4.94277460e+00 (|T^5| = 1.87232662e+03) ==> Suspected discontinuity encountered at r=4.95277460e+00 (|T^5| = 7.31856498e+03) ==> Suspected discontinuity encountered at r=4.96277460e+00 (|T^5| = 5.24962971e+04) ----------------------------------------------------------------------------------------------------- DIMER Fe--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78903958e+00 -1.55851500e+00 34 68 none Cutoff separation: 4.99999999e+00 -3.21146728e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -3.21146728e-13 yes 1st-Deriv 1.60804838e-01 ** NO ** 2nd-Deriv -4.94999691e-02 ** NO ** 3rd-Deriv -3.23454713e+01 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39452,5.00000] at 361 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeMn.dat") ==> Suspected discontinuity encountered at r=1.55451979e+00 (|T^5| = 2.74776962e+00) ==> Suspected discontinuity encountered at r=1.56451979e+00 (|T^5| = 2.25891252e+01) ==> Suspected discontinuity encountered at r=1.57451979e+00 (|T^5| = 5.41062701e+01) ==> Suspected discontinuity encountered at r=1.58451979e+00 (|T^5| = 5.68101303e+01) ==> Suspected discontinuity encountered at r=1.59451979e+00 (|T^5| = 2.51375325e+01) ==> Suspected discontinuity encountered at r=1.60451979e+00 (|T^5| = 1.73593388e+00) ==> Suspected discontinuity encountered at r=1.88451979e+00 (|T^5| = 8.29915245e+00) ==> Suspected discontinuity encountered at r=1.89451979e+00 (|T^5| = 1.11339303e+01) ==> Suspected discontinuity encountered at r=1.90451979e+00 (|T^5| = 4.57282650e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeMn.dat") ==> Suspected discontinuity encountered at r=1.52451979e+00 (|T^5| = 1.17700126e+00) ==> Suspected discontinuity encountered at r=1.53451979e+00 (|T^5| = 4.83928904e+00) ==> Suspected discontinuity encountered at r=1.54451979e+00 (|T^5| = 3.32560725e+01) ==> Suspected discontinuity encountered at r=1.55451979e+00 (|T^5| = 1.24678246e+03) ==> Suspected discontinuity encountered at r=1.56451979e+00 (|T^5| = 7.65355084e+03) ==> Suspected discontinuity encountered at r=1.57451979e+00 (|T^5| = 1.75765728e+04) ==> Suspected discontinuity encountered at r=1.58451979e+00 (|T^5| = 2.02992820e+04) ==> Suspected discontinuity encountered at r=1.59451979e+00 (|T^5| = 1.23211707e+04) ==> Suspected discontinuity encountered at r=1.60451979e+00 (|T^5| = 3.52377647e+03) ==> Suspected discontinuity encountered at r=1.61451979e+00 (|T^5| = 2.69418999e+02) ==> Suspected discontinuity encountered at r=1.62451979e+00 (|T^5| = 1.83809784e+01) ==> Suspected discontinuity encountered at r=1.63451979e+00 (|T^5| = 3.13473667e+00) ==> Suspected discontinuity encountered at r=1.85451979e+00 (|T^5| = 2.37238042e+01) ==> Suspected discontinuity encountered at r=1.86451979e+00 (|T^5| = 3.92750457e+02) ==> Suspected discontinuity encountered at r=1.87451979e+00 (|T^5| = 1.29501176e+03) ==> Suspected discontinuity encountered at r=1.88451979e+00 (|T^5| = 1.62157375e+03) ==> Suspected discontinuity encountered at r=1.89451979e+00 (|T^5| = 6.43995544e+02) ==> Suspected discontinuity encountered at r=1.90451979e+00 (|T^5| = 2.22870078e+02) ==> Suspected discontinuity encountered at r=1.91451979e+00 (|T^5| = 1.72945162e+02) ==> Suspected discontinuity encountered at r=4.88451979e+00 (|T^5| = 1.44595515e+00) ==> Suspected discontinuity encountered at r=4.89451979e+00 (|T^5| = 3.31763529e+00) ==> Suspected discontinuity encountered at r=4.90451979e+00 (|T^5| = 1.30092568e+00) ==> Suspected discontinuity encountered at r=4.93451979e+00 (|T^5| = 1.19188328e+00) ==> Suspected discontinuity encountered at r=4.94451979e+00 (|T^5| = 4.85167420e+00) ==> Suspected discontinuity encountered at r=4.95451979e+00 (|T^5| = 1.83444754e+01) ==> Suspected discontinuity encountered at r=4.96451979e+00 (|T^5| = 1.02064689e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeMn.dat") ==> Suspected discontinuity encountered at r=1.41451979e+00 (|T^5| = 5.01182380e+00) ==> Suspected discontinuity encountered at r=1.42451979e+00 (|T^5| = 2.99200729e+00) ==> Suspected discontinuity encountered at r=1.43451979e+00 (|T^5| = 5.31269298e+00) ==> Suspected discontinuity encountered at r=1.44451979e+00 (|T^5| = 2.66803428e+00) ==> Suspected discontinuity encountered at r=1.45451979e+00 (|T^5| = 1.35934421e+00) ==> Suspected discontinuity encountered at r=1.46451979e+00 (|T^5| = 1.24794736e+00) ==> Suspected discontinuity encountered at r=1.47451979e+00 (|T^5| = 6.63855806e+00) ==> Suspected discontinuity encountered at r=1.49451979e+00 (|T^5| = 4.04225358e+00) ==> Suspected discontinuity encountered at r=1.50451979e+00 (|T^5| = 1.43640680e+01) ==> Suspected discontinuity encountered at r=1.51451979e+00 (|T^5| = 3.55905203e+01) ==> Suspected discontinuity encountered at r=1.52451979e+00 (|T^5| = 1.50699944e+02) ==> Suspected discontinuity encountered at r=1.53451979e+00 (|T^5| = 7.85876449e+02) ==> Suspected discontinuity encountered at r=1.54451979e+00 (|T^5| = 7.89569550e+03) ==> Suspected discontinuity encountered at r=1.55451979e+00 (|T^5| = 1.00257486e+06) ==> Suspected discontinuity encountered at r=1.56451979e+00 (|T^5| = 5.04518818e+06) ==> Suspected discontinuity encountered at r=1.57451979e+00 (|T^5| = 9.82790662e+06) ==> Suspected discontinuity encountered at r=1.58451979e+00 (|T^5| = 9.26172599e+06) ==> Suspected discontinuity encountered at r=1.59451979e+00 (|T^5| = 4.04112236e+06) ==> Suspected discontinuity encountered at r=1.60451979e+00 (|T^5| = 4.67027583e+05) ==> Suspected discontinuity encountered at r=1.61451979e+00 (|T^5| = 1.02093211e+05) ==> Suspected discontinuity encountered at r=1.62451979e+00 (|T^5| = 3.83980934e+03) ==> Suspected discontinuity encountered at r=1.63451979e+00 (|T^5| = 4.79420192e+02) ==> Suspected discontinuity encountered at r=1.64451979e+00 (|T^5| = 9.73650132e+01) ==> Suspected discontinuity encountered at r=1.65451979e+00 (|T^5| = 2.87084840e+01) ==> Suspected discontinuity encountered at r=1.66451979e+00 (|T^5| = 7.90705045e+00) ==> Suspected discontinuity encountered at r=1.67451979e+00 (|T^5| = 3.89629780e+00) ==> Suspected discontinuity encountered at r=1.68451979e+00 (|T^5| = 2.05174383e+00) ==> Suspected discontinuity encountered at r=1.69451979e+00 (|T^5| = 1.43767370e+00) ==> Suspected discontinuity encountered at r=1.70451979e+00 (|T^5| = 1.34541202e+00) ==> Suspected discontinuity encountered at r=1.73451979e+00 (|T^5| = 1.32523679e+00) ==> Suspected discontinuity encountered at r=1.74451979e+00 (|T^5| = 1.03606620e+00) ==> Suspected discontinuity encountered at r=1.76451979e+00 (|T^5| = 1.20454000e+00) ==> Suspected discontinuity encountered at r=1.80451979e+00 (|T^5| = 1.28687239e+00) ==> Suspected discontinuity encountered at r=1.85451979e+00 (|T^5| = 1.40674003e+04) ==> Suspected discontinuity encountered at r=1.86451979e+00 (|T^5| = 1.48775846e+05) ==> Suspected discontinuity encountered at r=1.87451979e+00 (|T^5| = 5.44442078e+05) ==> Suspected discontinuity encountered at r=1.88451979e+00 (|T^5| = 9.73754550e+05) ==> Suspected discontinuity encountered at r=1.89451979e+00 (|T^5| = 9.32261307e+05) ==> Suspected discontinuity encountered at r=1.90451979e+00 (|T^5| = 4.62583418e+05) ==> Suspected discontinuity encountered at r=1.91451979e+00 (|T^5| = 9.56943688e+04) ==> Suspected discontinuity encountered at r=1.92451979e+00 (|T^5| = 1.56853451e+03) ==> Suspected discontinuity encountered at r=1.93451979e+00 (|T^5| = 1.14832772e+02) ==> Suspected discontinuity encountered at r=1.94451979e+00 (|T^5| = 1.89001230e+02) ==> Suspected discontinuity encountered at r=1.95451979e+00 (|T^5| = 4.74077797e+02) ==> Suspected discontinuity encountered at r=1.96451979e+00 (|T^5| = 6.54573738e+02) ==> Suspected discontinuity encountered at r=1.97451979e+00 (|T^5| = 1.01696263e+02) ==> Suspected discontinuity encountered at r=1.98451979e+00 (|T^5| = 3.11629146e+02) ==> Suspected discontinuity encountered at r=1.99451979e+00 (|T^5| = 1.90764995e+02) ==> Suspected discontinuity encountered at r=2.00451979e+00 (|T^5| = 1.28808700e+02) ==> Suspected discontinuity encountered at r=2.01451979e+00 (|T^5| = 8.65053329e+01) ==> Suspected discontinuity encountered at r=2.02451979e+00 (|T^5| = 1.03314143e+02) ==> Suspected discontinuity encountered at r=2.03451979e+00 (|T^5| = 1.53513956e+02) ==> Suspected discontinuity encountered at r=2.04451979e+00 (|T^5| = 4.71004872e+01) ==> Suspected discontinuity encountered at r=2.05451979e+00 (|T^5| = 4.98866375e+00) ==> Suspected discontinuity encountered at r=2.07451979e+00 (|T^5| = 3.89780711e+01) ==> Suspected discontinuity encountered at r=2.08451979e+00 (|T^5| = 5.45317850e+01) ==> Suspected discontinuity encountered at r=2.09451979e+00 (|T^5| = 2.08960176e+01) ==> Suspected discontinuity encountered at r=2.10451979e+00 (|T^5| = 2.28633233e+00) ==> Suspected discontinuity encountered at r=2.11451979e+00 (|T^5| = 2.78525200e+00) ==> Suspected discontinuity encountered at r=2.12451979e+00 (|T^5| = 2.63425598e+01) ==> Suspected discontinuity encountered at r=2.13451979e+00 (|T^5| = 4.79975849e+01) ==> Suspected discontinuity encountered at r=2.14451979e+00 (|T^5| = 1.57376750e+01) ==> Suspected discontinuity encountered at r=2.15451979e+00 (|T^5| = 1.18125033e+01) ==> Suspected discontinuity encountered at r=2.16451979e+00 (|T^5| = 1.38865076e+01) ==> Suspected discontinuity encountered at r=2.17451979e+00 (|T^5| = 3.02134312e+01) ==> Suspected discontinuity encountered at r=2.18451979e+00 (|T^5| = 2.70935211e+01) ==> Suspected discontinuity encountered at r=2.19451979e+00 (|T^5| = 1.34525574e+01) ==> Suspected discontinuity encountered at r=2.20451979e+00 (|T^5| = 2.72573038e+01) ==> Suspected discontinuity encountered at r=2.21451979e+00 (|T^5| = 1.28214078e+01) ==> Suspected discontinuity encountered at r=2.22451979e+00 (|T^5| = 9.34448454e+00) ==> Suspected discontinuity encountered at r=2.23451979e+00 (|T^5| = 3.03477062e+00) ==> Suspected discontinuity encountered at r=2.24451979e+00 (|T^5| = 2.29698064e+01) ==> Suspected discontinuity encountered at r=2.25451979e+00 (|T^5| = 1.57736245e+01) ==> Suspected discontinuity encountered at r=2.27451979e+00 (|T^5| = 3.94398299e+00) ==> Suspected discontinuity encountered at r=2.28451979e+00 (|T^5| = 9.41787581e+00) ==> Suspected discontinuity encountered at r=2.29451979e+00 (|T^5| = 1.16739168e+01) ==> Suspected discontinuity encountered at r=2.31451979e+00 (|T^5| = 6.86410344e+00) ==> Suspected discontinuity encountered at r=2.32451979e+00 (|T^5| = 3.82295021e+00) ==> Suspected discontinuity encountered at r=2.33451979e+00 (|T^5| = 2.80311893e+00) ==> Suspected discontinuity encountered at r=2.34451979e+00 (|T^5| = 1.69791159e+00) ==> Suspected discontinuity encountered at r=2.35451979e+00 (|T^5| = 2.79523248e+00) ==> Suspected discontinuity encountered at r=2.36451979e+00 (|T^5| = 3.74196858e+00) ==> Suspected discontinuity encountered at r=2.37451979e+00 (|T^5| = 1.11471329e+00) ==> Suspected discontinuity encountered at r=2.40451979e+00 (|T^5| = 1.17760157e+00) ==> Suspected discontinuity encountered at r=2.41451979e+00 (|T^5| = 1.95631377e+00) ==> Suspected discontinuity encountered at r=2.45451979e+00 (|T^5| = 1.38977934e+00) ==> Suspected discontinuity encountered at r=2.46451979e+00 (|T^5| = 2.39168552e+00) ==> Suspected discontinuity encountered at r=2.48451979e+00 (|T^5| = 1.87995910e+00) ==> Suspected discontinuity encountered at r=2.49451979e+00 (|T^5| = 2.07081078e+00) ==> Suspected discontinuity encountered at r=2.50451979e+00 (|T^5| = 1.74113930e+00) ==> Suspected discontinuity encountered at r=2.51451979e+00 (|T^5| = 1.03517307e+00) ==> Suspected discontinuity encountered at r=2.53451979e+00 (|T^5| = 1.11353309e+00) ==> Suspected discontinuity encountered at r=2.57451979e+00 (|T^5| = 1.19837273e+00) ==> Suspected discontinuity encountered at r=4.87451979e+00 (|T^5| = 1.21633380e+02) ==> Suspected discontinuity encountered at r=4.88451979e+00 (|T^5| = 2.18922467e+02) ==> Suspected discontinuity encountered at r=4.89451979e+00 (|T^5| = 6.95475707e+01) ==> Suspected discontinuity encountered at r=4.90451979e+00 (|T^5| = 3.27233700e+02) ==> Suspected discontinuity encountered at r=4.91451979e+00 (|T^5| = 1.53439795e+02) ==> Suspected discontinuity encountered at r=4.92451979e+00 (|T^5| = 5.05673888e+01) ==> Suspected discontinuity encountered at r=4.93451979e+00 (|T^5| = 1.88902051e+02) ==> Suspected discontinuity encountered at r=4.94451979e+00 (|T^5| = 6.35215474e+02) ==> Suspected discontinuity encountered at r=4.95451979e+00 (|T^5| = 2.60253442e+03) ==> Suspected discontinuity encountered at r=4.96451979e+00 (|T^5| = 2.35240529e+04) ----------------------------------------------------------------------------------------------------- DIMER Fe--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26295810e+00 -3.47715019e+00 31 62 none Cutoff separation: 5.00000000e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.24337974e-01 ** NO ** 2nd-Deriv -1.09923630e-01 ** NO ** 3rd-Deriv -2.77032481e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13148,5.00000] at 387 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeSi.dat") ==> Suspected discontinuity encountered at r=1.17147905e+00 (|T^5| = 1.00603069e+00) ==> Suspected discontinuity encountered at r=4.88147905e+00 (|T^5| = 2.49821463e+00) ==> Suspected discontinuity encountered at r=4.89147905e+00 (|T^5| = 3.63526101e+00) ==> Suspected discontinuity encountered at r=4.91147905e+00 (|T^5| = 1.66117991e+00) ==> Suspected discontinuity encountered at r=4.93147905e+00 (|T^5| = 1.10592544e+00) ==> Suspected discontinuity encountered at r=4.94147905e+00 (|T^5| = 4.82818781e+00) ==> Suspected discontinuity encountered at r=4.95147905e+00 (|T^5| = 1.78040303e+01) ==> Suspected discontinuity encountered at r=4.96147905e+00 (|T^5| = 8.10264780e+01) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeSi.dat") ==> Suspected discontinuity encountered at r=1.15147905e+00 (|T^5| = 8.09472022e+02) ==> Suspected discontinuity encountered at r=1.16147905e+00 (|T^5| = 1.38634415e+03) ==> Suspected discontinuity encountered at r=1.17147905e+00 (|T^5| = 4.98500288e+02) ==> Suspected discontinuity encountered at r=1.18147905e+00 (|T^5| = 4.24980541e+02) ==> Suspected discontinuity encountered at r=1.19147905e+00 (|T^5| = 3.25659114e+02) ==> Suspected discontinuity encountered at r=1.20147905e+00 (|T^5| = 2.44270928e+02) ==> Suspected discontinuity encountered at r=1.21147905e+00 (|T^5| = 3.36877240e+02) ==> Suspected discontinuity encountered at r=1.22147905e+00 (|T^5| = 7.85795927e+01) ==> Suspected discontinuity encountered at r=1.23147905e+00 (|T^5| = 2.10543232e+02) ==> Suspected discontinuity encountered at r=1.24147905e+00 (|T^5| = 1.59210188e+02) ==> Suspected discontinuity encountered at r=1.25147905e+00 (|T^5| = 1.00016685e+02) ==> Suspected discontinuity encountered at r=1.26147905e+00 (|T^5| = 2.03132344e+02) ==> Suspected discontinuity encountered at r=1.27147905e+00 (|T^5| = 8.56044148e+01) ==> Suspected discontinuity encountered at r=1.28147905e+00 (|T^5| = 2.17144156e+02) ==> Suspected discontinuity encountered at r=1.29147905e+00 (|T^5| = 2.28123712e+02) ==> Suspected discontinuity encountered at r=1.30147905e+00 (|T^5| = 9.70294995e+01) ==> Suspected discontinuity encountered at r=1.31147905e+00 (|T^5| = 7.83217678e+01) ==> Suspected discontinuity encountered at r=1.32147905e+00 (|T^5| = 1.01188298e+02) ==> Suspected discontinuity encountered at r=1.33147905e+00 (|T^5| = 3.04764494e+02) ==> Suspected discontinuity encountered at r=1.34147905e+00 (|T^5| = 1.55469962e+02) ==> Suspected discontinuity encountered at r=1.35147905e+00 (|T^5| = 3.78001645e+01) ==> Suspected discontinuity encountered at r=1.36147905e+00 (|T^5| = 7.49523694e+01) ==> Suspected discontinuity encountered at r=1.37147905e+00 (|T^5| = 1.84492291e+02) ==> Suspected discontinuity encountered at r=1.38147905e+00 (|T^5| = 1.79800915e+02) ==> Suspected discontinuity encountered at r=1.39147905e+00 (|T^5| = 6.39619555e+01) ==> Suspected discontinuity encountered at r=1.40147905e+00 (|T^5| = 1.59768371e+02) ==> Suspected discontinuity encountered at r=1.41147905e+00 (|T^5| = 8.19130376e+01) ==> Suspected discontinuity encountered at r=1.42147905e+00 (|T^5| = 6.50898336e+01) ==> Suspected discontinuity encountered at r=1.43147905e+00 (|T^5| = 1.60265780e+01) ==> Suspected discontinuity encountered at r=1.44147905e+00 (|T^5| = 1.46812092e+02) ==> Suspected discontinuity encountered at r=1.45147905e+00 (|T^5| = 1.01795200e+02) ==> Suspected discontinuity encountered at r=1.46147905e+00 (|T^5| = 1.81183226e+00) ==> Suspected discontinuity encountered at r=1.47147905e+00 (|T^5| = 2.64123647e+01) ==> Suspected discontinuity encountered at r=1.48147905e+00 (|T^5| = 7.02110952e+01) ==> Suspected discontinuity encountered at r=1.49147905e+00 (|T^5| = 8.25985366e+01) ==> Suspected discontinuity encountered at r=1.50147905e+00 (|T^5| = 5.76671931e+00) ==> Suspected discontinuity encountered at r=1.51147905e+00 (|T^5| = 5.41119372e+01) ==> Suspected discontinuity encountered at r=1.52147905e+00 (|T^5| = 3.01579166e+01) ==> Suspected discontinuity encountered at r=1.53147905e+00 (|T^5| = 2.42519449e+01) ==> Suspected discontinuity encountered at r=1.54147905e+00 (|T^5| = 6.45962598e+00) ==> Suspected discontinuity encountered at r=1.55147905e+00 (|T^5| = 3.57243930e+01) ==> Suspected discontinuity encountered at r=1.56147905e+00 (|T^5| = 3.35526372e+01) ==> Suspected discontinuity encountered at r=1.57147905e+00 (|T^5| = 5.09166591e+00) ==> Suspected discontinuity encountered at r=1.58147905e+00 (|T^5| = 2.73049259e+00) ==> Suspected discontinuity encountered at r=1.59147905e+00 (|T^5| = 9.98707005e+00) ==> Suspected discontinuity encountered at r=1.60147905e+00 (|T^5| = 1.89059777e+01) ==> Suspected discontinuity encountered at r=1.61147905e+00 (|T^5| = 8.58789869e+00) ==> Suspected discontinuity encountered at r=1.62147905e+00 (|T^5| = 4.27742699e+00) ==> Suspected discontinuity encountered at r=1.63147905e+00 (|T^5| = 3.71618500e+00) ==> Suspected discontinuity encountered at r=1.64147905e+00 (|T^5| = 3.34063922e+00) ==> Suspected discontinuity encountered at r=1.65147905e+00 (|T^5| = 8.16957219e+00) ==> Suspected discontinuity encountered at r=1.66147905e+00 (|T^5| = 6.02218295e+00) ==> Suspected discontinuity encountered at r=1.67147905e+00 (|T^5| = 2.29253669e+00) ==> Suspected discontinuity encountered at r=1.68147905e+00 (|T^5| = 4.21433333e+00) ==> Suspected discontinuity encountered at r=1.69147905e+00 (|T^5| = 4.00448014e+00) ==> Suspected discontinuity encountered at r=1.70147905e+00 (|T^5| = 8.48409024e+00) ==> Suspected discontinuity encountered at r=1.71147905e+00 (|T^5| = 4.22372283e+00) ==> Suspected discontinuity encountered at r=1.72147905e+00 (|T^5| = 8.27128288e+00) ==> Suspected discontinuity encountered at r=1.73147905e+00 (|T^5| = 9.29805362e+00) ==> Suspected discontinuity encountered at r=1.74147905e+00 (|T^5| = 4.12331944e+00) ==> Suspected discontinuity encountered at r=1.75147905e+00 (|T^5| = 2.96861615e+00) ==> Suspected discontinuity encountered at r=1.76147905e+00 (|T^5| = 5.34386996e+00) ==> Suspected discontinuity encountered at r=1.77147905e+00 (|T^5| = 1.35454327e+01) ==> Suspected discontinuity encountered at r=1.78147905e+00 (|T^5| = 6.00144589e+00) ==> Suspected discontinuity encountered at r=1.79147905e+00 (|T^5| = 2.37831551e+00) ==> Suspected discontinuity encountered at r=1.80147905e+00 (|T^5| = 4.08993390e+00) ==> Suspected discontinuity encountered at r=1.81147905e+00 (|T^5| = 9.64230304e+00) ==> Suspected discontinuity encountered at r=1.82147905e+00 (|T^5| = 8.02834973e+00) ==> Suspected discontinuity encountered at r=1.83147905e+00 (|T^5| = 5.15749031e+00) ==> Suspected discontinuity encountered at r=1.84147905e+00 (|T^5| = 9.02625124e+00) ==> Suspected discontinuity encountered at r=1.85147905e+00 (|T^5| = 4.42780793e+00) ==> Suspected discontinuity encountered at r=1.86147905e+00 (|T^5| = 3.32398499e+00) ==> Suspected discontinuity encountered at r=1.87147905e+00 (|T^5| = 2.80220121e+00) ==> Suspected discontinuity encountered at r=1.88147905e+00 (|T^5| = 1.03339921e+01) ==> Suspected discontinuity encountered at r=1.89147905e+00 (|T^5| = 5.06194236e+00) ==> Suspected discontinuity encountered at r=1.90147905e+00 (|T^5| = 2.58955564e+00) ==> Suspected discontinuity encountered at r=1.91147905e+00 (|T^5| = 3.60068389e+00) ==> Suspected discontinuity encountered at r=1.92147905e+00 (|T^5| = 6.15873424e+00) ==> Suspected discontinuity encountered at r=1.93147905e+00 (|T^5| = 5.60984787e+00) ==> Suspected discontinuity encountered at r=1.94147905e+00 (|T^5| = 2.42336467e+00) ==> Suspected discontinuity encountered at r=1.95147905e+00 (|T^5| = 5.41484603e+00) ==> Suspected discontinuity encountered at r=1.96147905e+00 (|T^5| = 2.76349916e+00) ==> Suspected discontinuity encountered at r=1.97147905e+00 (|T^5| = 2.06999112e+00) ==> Suspected discontinuity encountered at r=1.98147905e+00 (|T^5| = 1.26165902e+00) ==> Suspected discontinuity encountered at r=1.99147905e+00 (|T^5| = 5.71294417e+00) ==> Suspected discontinuity encountered at r=2.00147905e+00 (|T^5| = 3.35658185e+00) ==> Suspected discontinuity encountered at r=2.02147905e+00 (|T^5| = 1.40755795e+00) ==> Suspected discontinuity encountered at r=2.03147905e+00 (|T^5| = 3.45351914e+00) ==> Suspected discontinuity encountered at r=2.04147905e+00 (|T^5| = 3.26186757e+00) ==> Suspected discontinuity encountered at r=2.05147905e+00 (|T^5| = 1.34183987e+00) ==> Suspected discontinuity encountered at r=2.06147905e+00 (|T^5| = 3.05175970e+00) ==> Suspected discontinuity encountered at r=2.07147905e+00 (|T^5| = 1.56021354e+00) ==> Suspected discontinuity encountered at r=2.08147905e+00 (|T^5| = 1.17136275e+00) ==> Suspected discontinuity encountered at r=2.10147905e+00 (|T^5| = 3.19369409e+00) ==> Suspected discontinuity encountered at r=2.11147905e+00 (|T^5| = 1.89283286e+00) ==> Suspected discontinuity encountered at r=2.14147905e+00 (|T^5| = 1.91365358e+00) ==> Suspected discontinuity encountered at r=2.15147905e+00 (|T^5| = 1.82294367e+00) ==> Suspected discontinuity encountered at r=2.17147905e+00 (|T^5| = 1.68362363e+00) ==> Suspected discontinuity encountered at r=2.21147905e+00 (|T^5| = 1.74114916e+00) ==> Suspected discontinuity encountered at r=2.22147905e+00 (|T^5| = 1.04527494e+00) ==> Suspected discontinuity encountered at r=2.25147905e+00 (|T^5| = 1.02923254e+00) ==> Suspected discontinuity encountered at r=2.34147905e+00 (|T^5| = 1.16872694e+01) ==> Suspected discontinuity encountered at r=2.35147905e+00 (|T^5| = 4.01824801e+01) ==> Suspected discontinuity encountered at r=2.36147905e+00 (|T^5| = 5.95809991e+01) ==> Suspected discontinuity encountered at r=2.37147905e+00 (|T^5| = 4.26330987e+01) ==> Suspected discontinuity encountered at r=2.38147905e+00 (|T^5| = 1.37842091e+01) ==> Suspected discontinuity encountered at r=2.39147905e+00 (|T^5| = 1.70728668e+00) ==> Suspected discontinuity encountered at r=4.87147905e+00 (|T^5| = 6.16239439e+01) ==> Suspected discontinuity encountered at r=4.88147905e+00 (|T^5| = 1.68813884e+02) ==> Suspected discontinuity encountered at r=4.89147905e+00 (|T^5| = 8.74548228e+02) ==> Suspected discontinuity encountered at r=4.90147905e+00 (|T^5| = 1.01304437e+03) ==> Suspected discontinuity encountered at r=4.91147905e+00 (|T^5| = 3.57009624e+02) ==> Suspected discontinuity encountered at r=4.92147905e+00 (|T^5| = 4.65872948e+01) ==> Suspected discontinuity encountered at r=4.93147905e+00 (|T^5| = 1.91284048e+02) ==> Suspected discontinuity encountered at r=4.94147905e+00 (|T^5| = 6.41107259e+02) ==> Suspected discontinuity encountered at r=4.95147905e+00 (|T^5| = 2.38600474e+03) ==> Suspected discontinuity encountered at r=4.96147905e+00 (|T^5| = 1.48981833e+04) ----------------------------------------------------------------------------------------------------- DIMER Mn--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65560621e+00 -1.37060476e+00 32 65 none Cutoff separation: 5.00000000e+00 0.00000000e+00 25 27 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.71161693e-01 ** NO ** 2nd-Deriv 1.33859705e+00 ** NO ** 3rd-Deriv -2.24132450e+04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32780,5.00000] at 368 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MnSi.dat") ==> Suspected discontinuity encountered at r=1.56780311e+00 (|T^5| = 1.48124605e+00) ==> Suspected discontinuity encountered at r=1.57780311e+00 (|T^5| = 2.26849283e+00) ==> Suspected discontinuity encountered at r=1.58780311e+00 (|T^5| = 1.26485133e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MnSi.dat") ==> Suspected discontinuity encountered at r=1.54780311e+00 (|T^5| = 1.30751066e+00) ==> Suspected discontinuity encountered at r=1.55780311e+00 (|T^5| = 1.28730978e+02) ==> Suspected discontinuity encountered at r=1.56780311e+00 (|T^5| = 7.03330115e+02) ==> Suspected discontinuity encountered at r=1.57780311e+00 (|T^5| = 1.48043780e+03) ==> Suspected discontinuity encountered at r=1.58780311e+00 (|T^5| = 1.53443756e+03) ==> Suspected discontinuity encountered at r=1.59780311e+00 (|T^5| = 7.85280539e+02) ==> Suspected discontinuity encountered at r=1.60780311e+00 (|T^5| = 1.56949309e+02) ==> Suspected discontinuity encountered at r=1.61780311e+00 (|T^5| = 1.13446219e+00) ==> Suspected discontinuity encountered at r=4.96780311e+00 (|T^5| = 1.58071243e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MnSi.dat") ==> Suspected discontinuity encountered at r=1.51780311e+00 (|T^5| = 2.00613499e+00) ==> Suspected discontinuity encountered at r=1.52780311e+00 (|T^5| = 6.78506247e+00) ==> Suspected discontinuity encountered at r=1.53780311e+00 (|T^5| = 3.18673494e+01) ==> Suspected discontinuity encountered at r=1.54780311e+00 (|T^5| = 2.92646471e+02) ==> Suspected discontinuity encountered at r=1.55780311e+00 (|T^5| = 2.06651075e+05) ==> Suspected discontinuity encountered at r=1.56780311e+00 (|T^5| = 1.02586631e+06) ==> Suspected discontinuity encountered at r=1.57780311e+00 (|T^5| = 2.04424106e+06) ==> Suspected discontinuity encountered at r=1.58780311e+00 (|T^5| = 2.03823320e+06) ==> Suspected discontinuity encountered at r=1.59780311e+00 (|T^5| = 1.01567384e+06) ==> Suspected discontinuity encountered at r=1.60780311e+00 (|T^5| = 2.01830056e+05) ==> Suspected discontinuity encountered at r=1.61780311e+00 (|T^5| = 2.68297014e+02) ==> Suspected discontinuity encountered at r=1.62780311e+00 (|T^5| = 2.63792316e+01) ==> Suspected discontinuity encountered at r=1.63780311e+00 (|T^5| = 5.02235702e+00) ==> Suspected discontinuity encountered at r=1.64780311e+00 (|T^5| = 1.32879695e+00) ==> Suspected discontinuity encountered at r=2.56780311e+00 (|T^5| = 1.20223072e+00) ==> Suspected discontinuity encountered at r=2.57780311e+00 (|T^5| = 5.39772655e+00) ==> Suspected discontinuity encountered at r=2.58780311e+00 (|T^5| = 3.56774604e+01) ==> Suspected discontinuity encountered at r=2.59780311e+00 (|T^5| = 6.39242777e+01) ==> Suspected discontinuity encountered at r=2.60780311e+00 (|T^5| = 4.94604566e+01) ==> Suspected discontinuity encountered at r=2.61780311e+00 (|T^5| = 1.57124056e+01) ==> Suspected discontinuity encountered at r=2.62780311e+00 (|T^5| = 1.08957852e+00) ==> Suspected discontinuity encountered at r=4.87780311e+00 (|T^5| = 1.47542610e+00) ==> Suspected discontinuity encountered at r=4.89780311e+00 (|T^5| = 4.85210436e+00) ==> Suspected discontinuity encountered at r=4.90780311e+00 (|T^5| = 3.06478209e+00) ==> Suspected discontinuity encountered at r=4.93780311e+00 (|T^5| = 3.12669005e+00) ==> Suspected discontinuity encountered at r=4.94780311e+00 (|T^5| = 1.08162167e+01) ==> Suspected discontinuity encountered at r=4.95780311e+00 (|T^5| = 4.17464157e+01) ==> Suspected discontinuity encountered at r=4.96780311e+00 (|T^5| = 3.55824272e+02) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MnSi.dat") ==> Suspected discontinuity encountered at r=1.34780311e+00 (|T^5| = 5.42397514e+00) ==> Suspected discontinuity encountered at r=1.35780311e+00 (|T^5| = 4.75741509e+00) ==> Suspected discontinuity encountered at r=1.38780311e+00 (|T^5| = 3.47230043e+00) ==> Suspected discontinuity encountered at r=1.39780311e+00 (|T^5| = 4.70425355e+00) ==> Suspected discontinuity encountered at r=1.41780311e+00 (|T^5| = 2.47464202e+00) ==> Suspected discontinuity encountered at r=1.42780311e+00 (|T^5| = 2.12520406e+00) ==> Suspected discontinuity encountered at r=1.43780311e+00 (|T^5| = 1.86156928e+00) ==> Suspected discontinuity encountered at r=1.44780311e+00 (|T^5| = 1.15817299e+00) ==> Suspected discontinuity encountered at r=1.45780311e+00 (|T^5| = 4.38696703e+00) ==> Suspected discontinuity encountered at r=1.47780311e+00 (|T^5| = 5.11915618e+00) ==> Suspected discontinuity encountered at r=1.48780311e+00 (|T^5| = 1.06491001e+01) ==> Suspected discontinuity encountered at r=1.49780311e+00 (|T^5| = 2.27853437e+01) ==> Suspected discontinuity encountered at r=1.50780311e+00 (|T^5| = 7.09485231e+01) ==> Suspected discontinuity encountered at r=1.51780311e+00 (|T^5| = 2.21452875e+02) ==> Suspected discontinuity encountered at r=1.52780311e+00 (|T^5| = 9.18573119e+02) ==> Suspected discontinuity encountered at r=1.53780311e+00 (|T^5| = 5.72755818e+03) ==> Suspected discontinuity encountered at r=1.54780311e+00 (|T^5| = 8.46976388e+04) ==> Suspected discontinuity encountered at r=1.55780311e+00 (|T^5| = 1.66082087e+08) ==> Suspected discontinuity encountered at r=1.56780311e+00 (|T^5| = 8.28935542e+08) ==> Suspected discontinuity encountered at r=1.57780311e+00 (|T^5| = 1.65701861e+09) ==> Suspected discontinuity encountered at r=1.58780311e+00 (|T^5| = 1.65693514e+09) ==> Suspected discontinuity encountered at r=1.59780311e+00 (|T^5| = 8.28798080e+08) ==> Suspected discontinuity encountered at r=1.60780311e+00 (|T^5| = 1.66022160e+08) ==> Suspected discontinuity encountered at r=1.61780311e+00 (|T^5| = 7.97332827e+04) ==> Suspected discontinuity encountered at r=1.62780311e+00 (|T^5| = 5.03645706e+03) ==> Suspected discontinuity encountered at r=1.63780311e+00 (|T^5| = 7.38789079e+02) ==> Suspected discontinuity encountered at r=1.64780311e+00 (|T^5| = 1.60888655e+02) ==> Suspected discontinuity encountered at r=1.65780311e+00 (|T^5| = 4.60734635e+01) ==> Suspected discontinuity encountered at r=1.66780311e+00 (|T^5| = 1.48261359e+01) ==> Suspected discontinuity encountered at r=1.67780311e+00 (|T^5| = 4.40990365e+00) ==> Suspected discontinuity encountered at r=1.68780311e+00 (|T^5| = 3.32970601e+00) ==> Suspected discontinuity encountered at r=1.71780311e+00 (|T^5| = 1.02558252e+00) ==> Suspected discontinuity encountered at r=2.55780311e+00 (|T^5| = 8.99825424e+00) ==> Suspected discontinuity encountered at r=2.56780311e+00 (|T^5| = 2.12811128e+03) ==> Suspected discontinuity encountered at r=2.57780311e+00 (|T^5| = 1.07051605e+04) ==> Suspected discontinuity encountered at r=2.58780311e+00 (|T^5| = 2.18067146e+04) ==> Suspected discontinuity encountered at r=2.59780311e+00 (|T^5| = 2.24162128e+04) ==> Suspected discontinuity encountered at r=2.60780311e+00 (|T^5| = 1.17278377e+04) ==> Suspected discontinuity encountered at r=2.61780311e+00 (|T^5| = 2.61536436e+03) ==> Suspected discontinuity encountered at r=2.62780311e+00 (|T^5| = 8.44916052e+01) ==> Suspected discontinuity encountered at r=2.63780311e+00 (|T^5| = 2.50213469e+00) ==> Suspected discontinuity encountered at r=2.64780311e+00 (|T^5| = 2.95793715e+00) ==> Suspected discontinuity encountered at r=2.66780311e+00 (|T^5| = 3.97292107e+00) ==> Suspected discontinuity encountered at r=2.67780311e+00 (|T^5| = 3.61098271e+00) ==> Suspected discontinuity encountered at r=2.70780311e+00 (|T^5| = 2.40929531e+00) ==> Suspected discontinuity encountered at r=2.71780311e+00 (|T^5| = 3.36651786e+00) ==> Suspected discontinuity encountered at r=2.73780311e+00 (|T^5| = 1.74916004e+00) ==> Suspected discontinuity encountered at r=2.74780311e+00 (|T^5| = 1.29129970e+00) ==> Suspected discontinuity encountered at r=2.75780311e+00 (|T^5| = 1.52963727e+00) ==> Suspected discontinuity encountered at r=2.77780311e+00 (|T^5| = 1.92681083e+00) ==> Suspected discontinuity encountered at r=2.78780311e+00 (|T^5| = 1.83049817e+00) ==> Suspected discontinuity encountered at r=2.81780311e+00 (|T^5| = 1.10316996e+00) ==> Suspected discontinuity encountered at r=2.82780311e+00 (|T^5| = 1.61787600e+00) ==> Suspected discontinuity encountered at r=4.87780311e+00 (|T^5| = 3.76511316e+02) ==> Suspected discontinuity encountered at r=4.88780311e+00 (|T^5| = 1.02824523e+03) ==> Suspected discontinuity encountered at r=4.89780311e+00 (|T^5| = 8.24916540e+02) ==> Suspected discontinuity encountered at r=4.90780311e+00 (|T^5| = 6.44161921e+01) ==> Suspected discontinuity encountered at r=4.91780311e+00 (|T^5| = 1.37250639e+02) ==> Suspected discontinuity encountered at r=4.92780311e+00 (|T^5| = 1.22745811e+02) ==> Suspected discontinuity encountered at r=4.93780311e+00 (|T^5| = 3.98994912e+02) ==> Suspected discontinuity encountered at r=4.94780311e+00 (|T^5| = 1.35102733e+03) ==> Suspected discontinuity encountered at r=4.95780311e+00 (|T^5| = 6.41380514e+03) ==> Suspected discontinuity encountered at r=4.96780311e+00 (|T^5| = 1.40800182e+05) ===================================================================================================== SUMMARY of Model Continuity Results Across All Dimers: continuous ----------------------------- Energy ** NO ** 1st-Deriv ** NO ** 2nd-Deriv ** NO ** 3rd-Deriv ** NO ** ===================================================================================================== Continuity must be C^1 or higher to pass this verification check. Grade: F Comment: The model is C^-1 continuous. This means that the model has discontinuous energy. === Verification check vc-dimer-continuity-c1 end (2023-06-12 16:40:20) ===