!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LennardJones612_UniversalShifted__MO_959249795837_002 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr ----------------------------------------------------------------------------------------------------- DIMER Ac--Ac ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -2.24745267e+00 34 69 none Cutoff separation: 1.53235000e+01 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 8.59776516e-04 ** NO ** 2nd-Deriv -3.92606275e-04 ** NO ** 3rd-Deriv 2.04736498e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 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 tolernace 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-AcAc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAc.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 7.63402862e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ag ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -1.64814926e+00 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 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 9.34941761e-04 ** NO ** 2nd-Deriv -6.33057321e-04 ** NO ** 3rd-Deriv 4.89492774e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 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 tolernace 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-AgAg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAg.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.24905503e+01) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.09617038e+01) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 9.54099531e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 8.38971022e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 7.30452273e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 6.45850965e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 5.60923299e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 4.96251651e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 4.34885692e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 3.83466869e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 3.35592896e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 2.97997622e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 2.61313193e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 2.30732563e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 2.04396107e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 1.80046834e+00) ==> Suspected discontinuity encountered at r=1.63000209e+00 (|T^5| = 1.59250738e+00) ==> Suspected discontinuity encountered at r=1.64000209e+00 (|T^5| = 1.41575640e+00) ==> Suspected discontinuity encountered at r=1.65000209e+00 (|T^5| = 1.24531808e+00) ==> Suspected discontinuity encountered at r=1.66000209e+00 (|T^5| = 1.11227405e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41999450e+00 -2.69803331e+00 33 66 none Cutoff separation: 8.62389999e+00 -1.36534239e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.36534239e-11 yes 1st-Deriv 1.83400686e-03 ** NO ** 2nd-Deriv -1.48803585e-03 ** NO ** 3rd-Deriv 1.37944350e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 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 tolernace 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-AlAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAl.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 5.30282038e+00) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 4.54890627e+00) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 3.90694701e+00) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 3.35965766e+00) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 2.89243144e+00) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 2.49313825e+00) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 2.15139198e+00) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 1.85863958e+00) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.60748232e+00) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.39180793e+00) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.20636256e+00) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.04676580e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAl.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 8.16365170e+01) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 6.94560659e+01) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 5.92415792e+01) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 5.04740092e+01) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 4.31564738e+01) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 3.68922115e+01) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 3.15905126e+01) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 2.70837080e+01) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 2.32582240e+01) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.99614237e+01) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.71962745e+01) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.48010470e+01) ==> Suspected discontinuity encountered at r=1.34999725e+00 (|T^5| = 1.27468730e+01) ==> Suspected discontinuity encountered at r=1.35999725e+00 (|T^5| = 1.10377725e+01) ==> Suspected discontinuity encountered at r=1.36999725e+00 (|T^5| = 9.49609257e+00) ==> Suspected discontinuity encountered at r=1.37999725e+00 (|T^5| = 8.24763637e+00) ==> Suspected discontinuity encountered at r=1.38999725e+00 (|T^5| = 7.11736572e+00) ==> Suspected discontinuity encountered at r=1.39999725e+00 (|T^5| = 6.19040004e+00) ==> Suspected discontinuity encountered at r=1.40999725e+00 (|T^5| = 5.34891460e+00) ==> Suspected discontinuity encountered at r=1.41999725e+00 (|T^5| = 4.66439965e+00) ==> Suspected discontinuity encountered at r=1.42999725e+00 (|T^5| = 4.04512650e+00) ==> Suspected discontinuity encountered at r=1.43999725e+00 (|T^5| = 3.52109661e+00) ==> Suspected discontinuity encountered at r=1.44999725e+00 (|T^5| = 3.07146611e+00) ==> Suspected discontinuity encountered at r=1.45999725e+00 (|T^5| = 2.67264047e+00) ==> Suspected discontinuity encountered at r=1.46999725e+00 (|T^5| = 2.33713627e+00) ==> Suspected discontinuity encountered at r=1.47999725e+00 (|T^5| = 2.03500411e+00) ==> Suspected discontinuity encountered at r=1.48999725e+00 (|T^5| = 1.78808010e+00) ==> Suspected discontinuity encountered at r=1.49999725e+00 (|T^5| = 1.55566532e+00) ==> Suspected discontinuity encountered at r=1.50999725e+00 (|T^5| = 1.36915479e+00) ==> Suspected discontinuity encountered at r=1.51999725e+00 (|T^5| = 1.19692103e+00) ==> Suspected discontinuity encountered at r=1.52999725e+00 (|T^5| = 1.05083014e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60000518e+00 -3.86548424e-01 33 66 none Cutoff separation: 1.28289000e+01 -1.43705631e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43705631e-13 yes 1st-Deriv 1.76640418e-04 ** NO ** 2nd-Deriv -9.63422548e-05 ** NO ** 3rd-Deriv 6.00373652e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82890] at 1103 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 tolernace 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-AmAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.12000530e+00 -1.23408394e-02 31 62 none Cutoff separation: 7.55482000e+00 0.00000000e+00 27 29 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 9.57614743e-06 ** NO ** 2nd-Deriv -8.86927982e-06 ** NO ** 3rd-Deriv 9.38395746e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 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 tolernace 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-ArAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArAr.dat") ==> Suspected discontinuity encountered at r=1.08000265e+00 (|T^5| = 1.01857278e+00) ----------------------------------------------------------------------------------------------------- DIMER As--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -3.95603385e+00 33 66 none Cutoff separation: 8.48136000e+00 -1.36512169e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.36512169e-11 yes 1st-Deriv 2.73437394e-03 ** NO ** 2nd-Deriv -2.25584138e-03 ** NO ** 3rd-Deriv 2.12636244e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 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 tolernace 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-AsAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsAs.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 8.68253604e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 7.42945243e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 6.36516809e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 5.46019479e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 4.68963996e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 4.03265039e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 3.47185627e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 2.99253285e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 2.58232497e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 2.23092623e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 1.92944071e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 1.67057639e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.44796650e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.25638765e+00) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.09129284e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsAs.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.35951278e+02) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.15244943e+02) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 9.80927099e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 8.33621968e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 7.10705013e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 6.06245100e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 5.17789561e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 4.43028669e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 3.79053039e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 3.25191818e+01) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 2.79128618e+01) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 2.39622026e+01) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 2.06364809e+01) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.77680949e+01) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.53146616e+01) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 1.32222451e+01) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 1.14207879e+01) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 9.88862233e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 8.54718958e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 7.42479689e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 6.42536950e+00) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 5.60221776e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 4.84299522e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 4.23801850e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 3.68016497e+00) ==> Suspected discontinuity encountered at r=1.46000059e+00 (|T^5| = 3.21225569e+00) ==> Suspected discontinuity encountered at r=1.47000059e+00 (|T^5| = 2.79752205e+00) ==> Suspected discontinuity encountered at r=1.48000059e+00 (|T^5| = 2.45284291e+00) ==> Suspected discontinuity encountered at r=1.49000059e+00 (|T^5| = 2.13739038e+00) ==> Suspected discontinuity encountered at r=1.50000059e+00 (|T^5| = 1.87234372e+00) ==> Suspected discontinuity encountered at r=1.51000059e+00 (|T^5| = 1.64024812e+00) ==> Suspected discontinuity encountered at r=1.52000059e+00 (|T^5| = 1.43760698e+00) ==> Suspected discontinuity encountered at r=1.53000059e+00 (|T^5| = 1.26169098e+00) ==> Suspected discontinuity encountered at r=1.54000059e+00 (|T^5| = 1.10638639e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 3.91910083e+01) ----------------------------------------------------------------------------------------------------- DIMER At--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.38408936e+00 34 68 none Cutoff separation: 1.06908000e+01 -6.68605080e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.68605080e-12 yes 1st-Deriv 7.58957279e-04 ** NO ** 2nd-Deriv -4.96733299e-04 ** NO ** 3rd-Deriv 3.71455934e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 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 tolernace 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-AtAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtAt.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 8.08451685e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 7.13287993e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 6.23580123e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 5.48392119e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 4.84205962e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 4.23794102e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 3.75757758e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 3.28534884e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 2.93110212e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 2.56232188e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 2.27742362e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 2.01352014e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.77484300e+00) ==> Suspected discontinuity encountered at r=1.65000216e+00 (|T^5| = 1.58531174e+00) ==> Suspected discontinuity encountered at r=1.66000216e+00 (|T^5| = 1.38981997e+00) ==> Suspected discontinuity encountered at r=1.67000216e+00 (|T^5| = 1.24651909e+00) ==> Suspected discontinuity encountered at r=1.68000216e+00 (|T^5| = 1.09415775e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 4.87826725e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -2.30354882e+00 32 64 none Cutoff separation: 9.69298000e+00 0.00000000e+00 27 29 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 1.39315012e-03 ** NO ** 2nd-Deriv -1.00575545e-03 ** NO ** 3rd-Deriv 8.29095417e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 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 tolernace 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-AuAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuAu.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.08238422e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.81620665e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.58552302e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.38552514e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.21187744e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.06098651e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuAu.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.85816972e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.47629186e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.14610690e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.86042755e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.61863208e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.40496365e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.22353100e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.06562444e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 9.29874927e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 8.10129278e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 7.09153107e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 6.18408565e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 5.42814867e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 4.74104899e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 4.16810915e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 3.64294127e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 3.21033709e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 2.82063609e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 2.47150333e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 2.18846469e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 1.91722679e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.69891416e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.49295969e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.32022634e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.17004843e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.03027945e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.69565197e+01) ----------------------------------------------------------------------------------------------------- DIMER B--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.70000244e+00 -2.96413319e+00 30 60 none Cutoff separation: 6.05811000e+00 -1.11998861e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.11998861e-11 yes 1st-Deriv 2.86832440e-03 ** NO ** 2nd-Deriv -3.31289187e-03 ** NO ** 3rd-Deriv 4.37184118e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.85000,6.05811] at 521 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 tolernace 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-BB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 2.86284855e+00) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 2.33254733e+00) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 1.90485223e+00) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 1.55908006e+00) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 1.27888105e+00) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 1.05129719e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 5.89789961e+01) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 4.75115042e+01) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 3.83667854e+01) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 3.10558645e+01) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 2.51965434e+01) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 2.04891702e+01) ==> Suspected discontinuity encountered at r=9.30001222e-01 (|T^5| = 1.66983811e+01) ==> Suspected discontinuity encountered at r=9.40001222e-01 (|T^5| = 1.36385220e+01) ==> Suspected discontinuity encountered at r=9.50001222e-01 (|T^5| = 1.11631357e+01) ==> Suspected discontinuity encountered at r=9.60001222e-01 (|T^5| = 9.15606567e+00) ==> Suspected discontinuity encountered at r=9.70001222e-01 (|T^5| = 7.52522343e+00) ==> Suspected discontinuity encountered at r=9.80001222e-01 (|T^5| = 6.19720655e+00) ==> Suspected discontinuity encountered at r=9.90001222e-01 (|T^5| = 5.11356704e+00) ==> Suspected discontinuity encountered at r=1.00000122e+00 (|T^5| = 4.22751085e+00) ==> Suspected discontinuity encountered at r=1.01000122e+00 (|T^5| = 3.50156241e+00) ==> Suspected discontinuity encountered at r=1.02000122e+00 (|T^5| = 2.90561377e+00) ==> Suspected discontinuity encountered at r=1.03000122e+00 (|T^5| = 2.41546464e+00) ==> Suspected discontinuity encountered at r=1.04000122e+00 (|T^5| = 2.01154747e+00) ==> Suspected discontinuity encountered at r=1.05000122e+00 (|T^5| = 1.67808741e+00) ==> Suspected discontinuity encountered at r=1.06000122e+00 (|T^5| = 1.40229433e+00) ==> Suspected discontinuity encountered at r=1.07000122e+00 (|T^5| = 1.17379043e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 1.28257907e+03) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 1.02145499e+03) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 8.15658619e+02) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 6.52921994e+02) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 5.23976117e+02) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 4.21437468e+02) ==> Suspected discontinuity encountered at r=9.30001222e-01 (|T^5| = 3.39828947e+02) ==> Suspected discontinuity encountered at r=9.40001222e-01 (|T^5| = 2.74603023e+02) ==> Suspected discontinuity encountered at r=9.50001222e-01 (|T^5| = 2.22419763e+02) ==> Suspected discontinuity encountered at r=9.60001222e-01 (|T^5| = 1.80532878e+02) ==> Suspected discontinuity encountered at r=9.70001222e-01 (|T^5| = 1.46872336e+02) ==> Suspected discontinuity encountered at r=9.80001222e-01 (|T^5| = 1.19709546e+02) ==> Suspected discontinuity encountered at r=9.90001222e-01 (|T^5| = 9.78006183e+01) ==> Suspected discontinuity encountered at r=1.00000122e+00 (|T^5| = 8.00427120e+01) ==> Suspected discontinuity encountered at r=1.01000122e+00 (|T^5| = 6.56506400e+01) ==> Suspected discontinuity encountered at r=1.02000122e+00 (|T^5| = 5.39422373e+01) ==> Suspected discontinuity encountered at r=1.03000122e+00 (|T^5| = 4.44208478e+01) ==> Suspected discontinuity encountered at r=1.04000122e+00 (|T^5| = 3.66256337e+01) ==> Suspected discontinuity encountered at r=1.05000122e+00 (|T^5| = 3.02764584e+01) ==> Suspected discontinuity encountered at r=1.06000122e+00 (|T^5| = 2.50617871e+01) ==> Suspected discontinuity encountered at r=1.07000122e+00 (|T^5| = 2.07803774e+01) ==> Suspected discontinuity encountered at r=1.08000122e+00 (|T^5| = 1.72652777e+01) ==> Suspected discontinuity encountered at r=1.09000122e+00 (|T^5| = 1.43668231e+01) ==> Suspected discontinuity encountered at r=1.10000122e+00 (|T^5| = 1.19752197e+01) ==> Suspected discontinuity encountered at r=1.11000122e+00 (|T^5| = 9.99728107e+00) ==> Suspected discontinuity encountered at r=1.12000122e+00 (|T^5| = 8.36117200e+00) ==> Suspected discontinuity encountered at r=1.13000122e+00 (|T^5| = 7.00183401e+00) ==> Suspected discontinuity encountered at r=1.14000122e+00 (|T^5| = 5.87437130e+00) ==> Suspected discontinuity encountered at r=1.15000122e+00 (|T^5| = 4.93499454e+00) ==> Suspected discontinuity encountered at r=1.16000122e+00 (|T^5| = 4.15109035e+00) ==> Suspected discontinuity encountered at r=1.17000122e+00 (|T^5| = 3.50043533e+00) ==> Suspected discontinuity encountered at r=1.18000122e+00 (|T^5| = 2.95047783e+00) ==> Suspected discontinuity encountered at r=1.19000122e+00 (|T^5| = 2.49644258e+00) ==> Suspected discontinuity encountered at r=1.20000122e+00 (|T^5| = 2.10986914e+00) ==> Suspected discontinuity encountered at r=1.21000122e+00 (|T^5| = 1.78971970e+00) ==> Suspected discontinuity encountered at r=1.22000122e+00 (|T^5| = 1.51759139e+00) ==> Suspected discontinuity encountered at r=1.23000122e+00 (|T^5| = 1.29007583e+00) ==> Suspected discontinuity encountered at r=1.24000122e+00 (|T^5| = 1.09677371e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -1.89814503e+00 34 69 none Cutoff separation: 1.53235000e+01 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 7.26146782e-04 ** NO ** 2nd-Deriv -3.31585915e-04 ** NO ** 3rd-Deriv 1.72915573e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 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 tolernace 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-BaBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBa.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 6.44751887e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.92000501e+00 -5.72382613e-01 31 62 none Cutoff separation: 6.84210000e+00 -2.51376936e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.51376936e-13 yes 1st-Deriv 4.90419850e-04 ** NO ** 2nd-Deriv -5.01527519e-04 ** NO ** 3rd-Deriv 5.86002674e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96000,6.84210] at 589 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 tolernace 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-BeBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBe.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 5.15976785e+00) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 4.25780271e+00) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 3.52024616e+00) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 2.91595203e+00) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 2.41984374e+00) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 2.01178761e+00) ==> Suspected discontinuity encountered at r=1.04000250e+00 (|T^5| = 1.67550335e+00) ==> Suspected discontinuity encountered at r=1.05000250e+00 (|T^5| = 1.39787043e+00) ==> Suspected discontinuity encountered at r=1.06000250e+00 (|T^5| = 1.16822825e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBe.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 9.96459107e+01) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 8.14033424e+01) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 6.66271436e+01) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 5.46536820e+01) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 4.49048194e+01) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 3.69806078e+01) ==> Suspected discontinuity encountered at r=1.04000250e+00 (|T^5| = 3.04961126e+01) ==> Suspected discontinuity encountered at r=1.05000250e+00 (|T^5| = 2.52079278e+01) ==> Suspected discontinuity encountered at r=1.06000250e+00 (|T^5| = 2.08667424e+01) ==> Suspected discontinuity encountered at r=1.07000250e+00 (|T^5| = 1.73073240e+01) ==> Suspected discontinuity encountered at r=1.08000250e+00 (|T^5| = 1.43749931e+01) ==> Suspected discontinuity encountered at r=1.09000250e+00 (|T^5| = 1.19670792e+01) ==> Suspected discontinuity encountered at r=1.10000250e+00 (|T^5| = 9.97414044e+00) ==> Suspected discontinuity encountered at r=1.11000250e+00 (|T^5| = 8.32619390e+00) ==> Suspected discontinuity encountered at r=1.12000250e+00 (|T^5| = 6.96596484e+00) ==> Suspected discontinuity encountered at r=1.13000250e+00 (|T^5| = 5.83253411e+00) ==> Suspected discontinuity encountered at r=1.14000250e+00 (|T^5| = 4.89464112e+00) ==> Suspected discontinuity encountered at r=1.15000250e+00 (|T^5| = 4.11169334e+00) ==> Suspected discontinuity encountered at r=1.16000250e+00 (|T^5| = 3.45990727e+00) ==> Suspected discontinuity encountered at r=1.17000250e+00 (|T^5| = 2.91608173e+00) ==> Suspected discontinuity encountered at r=1.18000250e+00 (|T^5| = 2.45996366e+00) ==> Suspected discontinuity encountered at r=1.19000250e+00 (|T^5| = 2.08051993e+00) ==> Suspected discontinuity encountered at r=1.20000250e+00 (|T^5| = 1.75948492e+00) ==> Suspected discontinuity encountered at r=1.21000250e+00 (|T^5| = 1.49134358e+00) ==> Suspected discontinuity encountered at r=1.22000250e+00 (|T^5| = 1.26616650e+00) ==> Suspected discontinuity encountered at r=1.23000250e+00 (|T^5| = 1.07523083e+00) ==> Suspected discontinuity encountered at r=6.81000250e+00 (|T^5| = 1.34618569e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -3.99093870e+00 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 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 2.32813212e-03 ** NO ** 2nd-Deriv -1.62113848e-03 ** NO ** 3rd-Deriv 1.28902022e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 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 tolernace 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-BhBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhBh.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.83559651e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 2.48480501e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.17954585e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.91333675e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.68120975e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.47854098e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.30139688e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.14645112e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.01083242e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhBh.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 3.76365698e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 3.26451273e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.84838819e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 2.48599844e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 2.16489743e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.89455581e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.65299996e+01) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.45182015e+01) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.26527353e+01) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.11461719e+01) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 9.74363645e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 8.57093563e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 7.53639974e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 6.62111569e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 5.83456663e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 5.12292292e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 4.54823910e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 3.99383998e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 3.51946250e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 3.13031314e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 2.75314609e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 2.44653487e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 2.16015978e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.92002201e+00) ==> Suspected discontinuity encountered at r=1.66999754e+00 (|T^5| = 1.69913852e+00) ==> Suspected discontinuity encountered at r=1.67999754e+00 (|T^5| = 1.51110374e+00) ==> Suspected discontinuity encountered at r=1.68999754e+00 (|T^5| = 1.33868339e+00) ==> Suspected discontinuity encountered at r=1.69999754e+00 (|T^5| = 1.18786006e+00) ==> Suspected discontinuity encountered at r=1.70999754e+00 (|T^5| = 1.08911580e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -2.07783933e+00 34 68 none Cutoff separation: 1.05482000e+01 -6.79360864e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.79360864e-12 yes 1st-Deriv 1.15480032e-03 ** NO ** 2nd-Deriv -7.66028074e-04 ** NO ** 3rd-Deriv 5.80577989e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54820] at 907 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 tolernace 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-BiBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiBi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.06792838e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiBi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.34661680e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.18393397e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.03457428e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 9.09806489e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 7.96887787e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 7.02007896e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 6.17827086e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 5.42237088e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 4.78083776e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 4.23284556e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 3.71408460e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 3.28766644e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.91459218e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.55964810e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.28198363e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.01226882e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.78900413e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.58144909e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.40750606e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.24748013e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.11176894e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.00178125e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -1.25876085e+00 33 66 none Cutoff separation: 1.19737000e+01 -2.05975623e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.05975623e-12 yes 1st-Deriv 6.16274084e-04 ** NO ** 2nd-Deriv -3.60131974e-04 ** NO ** 3rd-Deriv 2.40451533e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 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 tolernace 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-BkBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkBk.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 3.07900083e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 2.77860911e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 2.39961889e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 2.17533161e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 1.95148002e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 1.72372582e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 1.54205711e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 1.38330249e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 1.22002534e+00) ==> Suspected discontinuity encountered at r=1.79000017e+00 (|T^5| = 1.11246177e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 2.93681409e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -1.96870601e+00 33 66 none Cutoff separation: 8.55262999e+00 -8.79356202e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.79356202e-12 yes 1st-Deriv 1.34942154e-03 ** NO ** 2nd-Deriv -1.10398736e-03 ** NO ** 3rd-Deriv 1.03195001e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 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 tolernace 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-BrBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrBr.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 4.08793464e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 3.50237042e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.00439463e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 2.58043823e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.21893454e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 1.91036012e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.64663000e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.42091509e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.22756334e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.06167333e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrBr.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 6.34463176e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 5.39471616e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 4.58732913e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.91119405e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.33489185e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.85032484e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.43591998e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.08715984e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.78879203e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.53557699e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.31895305e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.13546926e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 9.77439657e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 8.42680324e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 7.27627680e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 6.28741735e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 5.43381890e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 4.71199006e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 4.07692051e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 3.54354451e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 3.07481876e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 2.67187314e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 2.32762652e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.02620270e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 1.76812384e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 1.53884544e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.35040590e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.17482095e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.03111038e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 2.30975694e+01) ----------------------------------------------------------------------------------------------------- DIMER C--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.52000443e+00 -6.36331114e+00 29 58 none Cutoff separation: 5.41665999e+00 -6.20087983e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -6.20087983e-11 yes 1st-Deriv 6.88691332e-03 ** NO ** 2nd-Deriv -8.89629523e-03 ** NO ** 3rd-Deriv 1.31302149e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.76000,5.41666] at 466 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 tolernace 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=7.80002217e-01 (|T^5| = 1.13444908e+01) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 9.02933251e+00) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 7.20717041e+00) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 5.76874707e+00) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 4.62994638e+00) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 3.72579914e+00) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 3.00596699e+00) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 2.43132781e+00) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 1.97138541e+00) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 1.60229811e+00) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 1.30537341e+00) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 1.06591493e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CC.dat") ==> Suspected discontinuity encountered at r=7.80002217e-01 (|T^5| = 2.60574258e+02) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 2.04789158e+02) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 1.61432821e+02) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 1.27629932e+02) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 1.01194759e+02) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 8.04596284e+01) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 6.41480519e+01) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 5.12797299e+01) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 4.10996548e+01) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 3.30243229e+01) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 2.66016532e+01) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 2.14800851e+01) ==> Suspected discontinuity encountered at r=9.00002217e-01 (|T^5| = 1.73858014e+01) ==> Suspected discontinuity encountered at r=9.10002217e-01 (|T^5| = 1.41045520e+01) ==> Suspected discontinuity encountered at r=9.20002217e-01 (|T^5| = 1.14685813e+01) ==> Suspected discontinuity encountered at r=9.30002217e-01 (|T^5| = 9.34594254e+00) ==> Suspected discontinuity encountered at r=9.40002217e-01 (|T^5| = 7.63271729e+00) ==> Suspected discontinuity encountered at r=9.50002217e-01 (|T^5| = 6.24679630e+00) ==> Suspected discontinuity encountered at r=9.60002217e-01 (|T^5| = 5.12317983e+00) ==> Suspected discontinuity encountered at r=9.70002217e-01 (|T^5| = 4.21021222e+00) ==> Suspected discontinuity encountered at r=9.80002217e-01 (|T^5| = 3.46685560e+00) ==> Suspected discontinuity encountered at r=9.90002217e-01 (|T^5| = 2.86031449e+00) ==> Suspected discontinuity encountered at r=1.00000222e+00 (|T^5| = 2.36441296e+00) ==> Suspected discontinuity encountered at r=1.01000222e+00 (|T^5| = 1.95815164e+00) ==> Suspected discontinuity encountered at r=1.02000222e+00 (|T^5| = 1.62467120e+00) ==> Suspected discontinuity encountered at r=1.03000222e+00 (|T^5| = 1.35041722e+00) ==> Suspected discontinuity encountered at r=1.04000222e+00 (|T^5| = 1.12443678e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CC.dat") ==> Suspected discontinuity encountered at r=7.80002217e-01 (|T^5| = 6.31762041e+03) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 4.90276630e+03) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 3.81664209e+03) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 2.98049147e+03) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 2.33444242e+03) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 1.83392330e+03) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 1.44482485e+03) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 1.14146675e+03) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 9.04310293e+02) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 7.18333592e+02) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 5.72092156e+02) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 4.56803794e+02) ==> Suspected discontinuity encountered at r=9.00002217e-01 (|T^5| = 3.65638510e+02) ==> Suspected discontinuity encountered at r=9.10002217e-01 (|T^5| = 2.93423832e+02) ==> Suspected discontinuity encountered at r=9.20002217e-01 (|T^5| = 2.35986004e+02) ==> Suspected discontinuity encountered at r=9.30002217e-01 (|T^5| = 1.90276165e+02) ==> Suspected discontinuity encountered at r=9.40002217e-01 (|T^5| = 1.53749474e+02) ==> Suspected discontinuity encountered at r=9.50002217e-01 (|T^5| = 1.24524249e+02) ==> Suspected discontinuity encountered at r=9.60002217e-01 (|T^5| = 1.01062990e+02) ==> Suspected discontinuity encountered at r=9.70002217e-01 (|T^5| = 8.22190580e+01) ==> Suspected discontinuity encountered at r=9.80002217e-01 (|T^5| = 6.70053596e+01) ==> Suspected discontinuity encountered at r=9.90002217e-01 (|T^5| = 5.47368216e+01) ==> Suspected discontinuity encountered at r=1.00000222e+00 (|T^5| = 4.47981825e+01) ==> Suspected discontinuity encountered at r=1.01000222e+00 (|T^5| = 3.67385052e+01) ==> Suspected discontinuity encountered at r=1.02000222e+00 (|T^5| = 3.01820501e+01) ==> Suspected discontinuity encountered at r=1.03000222e+00 (|T^5| = 2.48536648e+01) ==> Suspected discontinuity encountered at r=1.04000222e+00 (|T^5| = 2.04908492e+01) ==> Suspected discontinuity encountered at r=1.05000222e+00 (|T^5| = 1.69371456e+01) ==> Suspected discontinuity encountered at r=1.06000222e+00 (|T^5| = 1.40156237e+01) ==> Suspected discontinuity encountered at r=1.07000222e+00 (|T^5| = 1.16227829e+01) ==> Suspected discontinuity encountered at r=1.08000222e+00 (|T^5| = 9.65496057e+00) ==> Suspected discontinuity encountered at r=1.09000222e+00 (|T^5| = 8.03208368e+00) ==> Suspected discontinuity encountered at r=1.10000222e+00 (|T^5| = 6.69576793e+00) ==> Suspected discontinuity encountered at r=1.11000222e+00 (|T^5| = 5.58745339e+00) ==> Suspected discontinuity encountered at r=1.12000222e+00 (|T^5| = 4.67334273e+00) ==> Suspected discontinuity encountered at r=1.13000222e+00 (|T^5| = 3.91262500e+00) ==> Suspected discontinuity encountered at r=1.14000222e+00 (|T^5| = 3.28227593e+00) ==> Suspected discontinuity encountered at r=1.15000222e+00 (|T^5| = 2.75673509e+00) ==> Suspected discontinuity encountered at r=1.16000222e+00 (|T^5| = 2.31891228e+00) ==> Suspected discontinuity encountered at r=1.17000222e+00 (|T^5| = 1.95384991e+00) ==> Suspected discontinuity encountered at r=1.18000222e+00 (|T^5| = 1.64858210e+00) ==> Suspected discontinuity encountered at r=1.19000222e+00 (|T^5| = 1.39248154e+00) ==> Suspected discontinuity encountered at r=1.20000222e+00 (|T^5| = 1.17832986e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51999608e+00 -1.32549466e-01 33 66 none Cutoff separation: 1.25439000e+01 -1.80881785e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80881785e-14 yes 1st-Deriv 6.19435844e-05 ** NO ** 2nd-Deriv -3.45525340e-05 ** NO ** 3rd-Deriv 2.20212302e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54390] at 1079 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 tolernace 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-CaCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -3.77078498e-02 34 69 none Cutoff separation: 1.02632000e+01 0.00000000e+00 27 29 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 2.15378311e-05 ** NO ** 2nd-Deriv -1.46852886e-05 ** NO ** 3rd-Deriv 1.14321947e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26320] at 883 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 tolernace 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-CdCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.08000363e+00 -2.56757079e+00 34 68 none Cutoff separation: 1.45395000e+01 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 1.03522021e-03 ** NO ** 2nd-Deriv -4.98204062e-04 ** NO ** 3rd-Deriv 2.73895767e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.04000,14.53950] at 1250 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 tolernace 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-CeCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCe.dat") ==> Suspected discontinuity encountered at r=2.06000181e+00 (|T^5| = 1.38745182e+00) ==> Suspected discontinuity encountered at r=2.07000181e+00 (|T^5| = 1.27650624e+00) ==> Suspected discontinuity encountered at r=2.08000181e+00 (|T^5| = 1.13841557e+00) ==> Suspected discontinuity encountered at r=2.09000181e+00 (|T^5| = 1.05803560e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -6.20443160e-01 33 66 none Cutoff separation: 1.19737000e+01 -1.01525374e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.01525374e-12 yes 1st-Deriv 3.03761465e-04 ** NO ** 2nd-Deriv -1.77509032e-04 ** NO ** 3rd-Deriv 1.18518548e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 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 tolernace 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-CfCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCf.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 1.51780488e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 1.37088720e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 1.18163053e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 1.07172233e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 1.44755552e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.03999620e+00 -4.47890290e+00 31 62 none Cutoff separation: 7.26973000e+00 -1.97612759e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.97612759e-12 yes 1st-Deriv 3.61171259e-03 ** NO ** 2nd-Deriv -3.47625041e-03 ** NO ** 3rd-Deriv 3.82284797e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26973] at 625 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 tolernace 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-ClCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 1.57435997e+00) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 1.32606405e+00) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 1.11873488e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 2.71493815e+01) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 2.26512390e+01) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 1.89304810e+01) ==> Suspected discontinuity encountered at r=1.06999810e+00 (|T^5| = 1.58475987e+01) ==> Suspected discontinuity encountered at r=1.07999810e+00 (|T^5| = 1.32885440e+01) ==> Suspected discontinuity encountered at r=1.08999810e+00 (|T^5| = 1.11607211e+01) ==> Suspected discontinuity encountered at r=1.09999810e+00 (|T^5| = 9.38852342e+00) ==> Suspected discontinuity encountered at r=1.10999810e+00 (|T^5| = 7.90999881e+00) ==> Suspected discontinuity encountered at r=1.11999810e+00 (|T^5| = 6.67452953e+00) ==> Suspected discontinuity encountered at r=1.12999810e+00 (|T^5| = 5.64046225e+00) ==> Suspected discontinuity encountered at r=1.13999810e+00 (|T^5| = 4.77366802e+00) ==> Suspected discontinuity encountered at r=1.14999810e+00 (|T^5| = 4.04591462e+00) ==> Suspected discontinuity encountered at r=1.15999810e+00 (|T^5| = 3.43397733e+00) ==> Suspected discontinuity encountered at r=1.16999810e+00 (|T^5| = 2.91871296e+00) ==> Suspected discontinuity encountered at r=1.17999810e+00 (|T^5| = 2.48413896e+00) ==> Suspected discontinuity encountered at r=1.18999810e+00 (|T^5| = 2.11715239e+00) ==> Suspected discontinuity encountered at r=1.19999810e+00 (|T^5| = 1.80677049e+00) ==> Suspected discontinuity encountered at r=1.20999810e+00 (|T^5| = 1.54390470e+00) ==> Suspected discontinuity encountered at r=1.21999810e+00 (|T^5| = 1.32099293e+00) ==> Suspected discontinuity encountered at r=1.22999810e+00 (|T^5| = 1.13167683e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 4.94156790e+02) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 4.08349438e+02) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 3.38134308e+02) ==> Suspected discontinuity encountered at r=1.06999810e+00 (|T^5| = 2.80382902e+02) ==> Suspected discontinuity encountered at r=1.07999810e+00 (|T^5| = 2.32963833e+02) ==> Suspected discontinuity encountered at r=1.08999810e+00 (|T^5| = 1.93877562e+02) ==> Suspected discontinuity encountered at r=1.09999810e+00 (|T^5| = 1.61597814e+02) ==> Suspected discontinuity encountered at r=1.10999810e+00 (|T^5| = 1.34960931e+02) ==> Suspected discontinuity encountered at r=1.11999810e+00 (|T^5| = 1.12830722e+02) ==> Suspected discontinuity encountered at r=1.12999810e+00 (|T^5| = 9.45536473e+01) ==> Suspected discontinuity encountered at r=1.13999810e+00 (|T^5| = 7.92826823e+01) ==> Suspected discontinuity encountered at r=1.14999810e+00 (|T^5| = 6.66543048e+01) ==> Suspected discontinuity encountered at r=1.15999810e+00 (|T^5| = 5.60580633e+01) ==> Suspected discontinuity encountered at r=1.16999810e+00 (|T^5| = 4.72589468e+01) ==> Suspected discontinuity encountered at r=1.17999810e+00 (|T^5| = 3.98811285e+01) ==> Suspected discontinuity encountered at r=1.18999810e+00 (|T^5| = 3.36984815e+01) ==> Suspected discontinuity encountered at r=1.19999810e+00 (|T^5| = 2.85286655e+01) ==> Suspected discontinuity encountered at r=1.20999810e+00 (|T^5| = 2.41717734e+01) ==> Suspected discontinuity encountered at r=1.21999810e+00 (|T^5| = 2.05220586e+01) ==> Suspected discontinuity encountered at r=1.22999810e+00 (|T^5| = 1.74249388e+01) ==> Suspected discontinuity encountered at r=1.23999810e+00 (|T^5| = 1.48431209e+01) ==> Suspected discontinuity encountered at r=1.24999810e+00 (|T^5| = 1.26313797e+01) ==> Suspected discontinuity encountered at r=1.25999810e+00 (|T^5| = 1.07884107e+01) ==> Suspected discontinuity encountered at r=1.26999810e+00 (|T^5| = 9.20449481e+00) ==> Suspected discontinuity encountered at r=1.27999810e+00 (|T^5| = 7.87805642e+00) ==> Suspected discontinuity encountered at r=1.28999810e+00 (|T^5| = 6.74285338e+00) ==> Suspected discontinuity encountered at r=1.29999810e+00 (|T^5| = 5.78058030e+00) ==> Suspected discontinuity encountered at r=1.30999810e+00 (|T^5| = 4.96031804e+00) ==> Suspected discontinuity encountered at r=1.31999810e+00 (|T^5| = 4.26478413e+00) ==> Suspected discontinuity encountered at r=1.32999810e+00 (|T^5| = 3.66544931e+00) ==> Suspected discontinuity encountered at r=1.33999810e+00 (|T^5| = 3.15833586e+00) ==> Suspected discontinuity encountered at r=1.34999810e+00 (|T^5| = 2.72349851e+00) ==> Suspected discontinuity encountered at r=1.35999810e+00 (|T^5| = 2.34765159e+00) ==> Suspected discontinuity encountered at r=1.36999810e+00 (|T^5| = 2.03296986e+00) ==> Suspected discontinuity encountered at r=1.37999810e+00 (|T^5| = 1.75392340e+00) ==> Suspected discontinuity encountered at r=1.38999810e+00 (|T^5| = 1.52039694e+00) ==> Suspected discontinuity encountered at r=1.39999810e+00 (|T^5| = 1.31877784e+00) ==> Suspected discontinuity encountered at r=1.40999810e+00 (|T^5| = 1.14211707e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.88775917e+00 33 66 none Cutoff separation: 1.20450000e+01 -1.50589068e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.50589068e-12 yes 1st-Deriv 9.18744031e-04 ** NO ** 2nd-Deriv -5.33708203e-04 ** NO ** 3rd-Deriv 3.54234875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04500] at 1036 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 tolernace 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-CmCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCm.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 4.49877952e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 3.81668155e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 3.55190807e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 3.11366625e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 2.78399203e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 2.48567135e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 2.21826181e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.98514039e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 1.76343399e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 1.60576036e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.39879141e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.28625030e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.13548954e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.02736806e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -4.08326954e-02 32 64 none Cutoff separation: 8.69517000e+00 -4.87238423e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.87238423e-15 yes 1st-Deriv 2.75289962e-05 ** NO ** 2nd-Deriv -2.21527909e-05 ** NO ** 3rd-Deriv 2.03678237e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 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 tolernace 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-CnCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 1.16006720e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51999464e+00 -1.27644258e+00 32 65 none Cutoff separation: 8.98026000e+00 -2.72707356e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.72707356e-12 yes 1st-Deriv 8.33239730e-04 ** NO ** 2nd-Deriv -6.49227953e-04 ** NO ** 3rd-Deriv 5.77966342e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 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 tolernace 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-CoCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoCo.dat") ==> Suspected discontinuity encountered at r=1.27999732e+00 (|T^5| = 1.91789362e+00) ==> Suspected discontinuity encountered at r=1.28999732e+00 (|T^5| = 1.65503313e+00) ==> Suspected discontinuity encountered at r=1.29999732e+00 (|T^5| = 1.42983799e+00) ==> Suspected discontinuity encountered at r=1.30999732e+00 (|T^5| = 1.23663510e+00) ==> Suspected discontinuity encountered at r=1.31999732e+00 (|T^5| = 1.07072568e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoCo.dat") ==> Suspected discontinuity encountered at r=1.27999732e+00 (|T^5| = 2.83877412e+01) ==> Suspected discontinuity encountered at r=1.28999732e+00 (|T^5| = 2.42853908e+01) ==> Suspected discontinuity encountered at r=1.29999732e+00 (|T^5| = 2.08412408e+01) ==> Suspected discontinuity encountered at r=1.30999732e+00 (|T^5| = 1.78963904e+01) ==> Suspected discontinuity encountered at r=1.31999732e+00 (|T^5| = 1.53411867e+01) ==> Suspected discontinuity encountered at r=1.32999732e+00 (|T^5| = 1.32429669e+01) ==> Suspected discontinuity encountered at r=1.33999732e+00 (|T^5| = 1.13691510e+01) ==> Suspected discontinuity encountered at r=1.34999732e+00 (|T^5| = 9.83064787e+00) ==> Suspected discontinuity encountered at r=1.35999732e+00 (|T^5| = 8.46194295e+00) ==> Suspected discontinuity encountered at r=1.36999732e+00 (|T^5| = 7.32382789e+00) ==> Suspected discontinuity encountered at r=1.37999732e+00 (|T^5| = 6.34261278e+00) ==> Suspected discontinuity encountered at r=1.38999732e+00 (|T^5| = 5.47130975e+00) ==> Suspected discontinuity encountered at r=1.39999732e+00 (|T^5| = 4.76121457e+00) ==> Suspected discontinuity encountered at r=1.40999732e+00 (|T^5| = 4.12072691e+00) ==> Suspected discontinuity encountered at r=1.41999732e+00 (|T^5| = 3.58386237e+00) ==> Suspected discontinuity encountered at r=1.42999732e+00 (|T^5| = 3.11349731e+00) ==> Suspected discontinuity encountered at r=1.43999732e+00 (|T^5| = 2.70882738e+00) ==> Suspected discontinuity encountered at r=1.44999732e+00 (|T^5| = 2.36427486e+00) ==> Suspected discontinuity encountered at r=1.45999732e+00 (|T^5| = 2.05445788e+00) ==> Suspected discontinuity encountered at r=1.46999732e+00 (|T^5| = 1.79648137e+00) ==> Suspected discontinuity encountered at r=1.47999732e+00 (|T^5| = 1.57194339e+00) ==> Suspected discontinuity encountered at r=1.48999732e+00 (|T^5| = 1.36932364e+00) ==> Suspected discontinuity encountered at r=1.49999732e+00 (|T^5| = 1.19982091e+00) ==> Suspected discontinuity encountered at r=1.50999732e+00 (|T^5| = 1.05408795e+00) ==> Suspected discontinuity encountered at r=8.94999732e+00 (|T^5| = 2.13365535e+00) ----------------------------------------------------------------------------------------------------- DIMER Cr--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000176e+00 -1.53528959e+00 34 68 none Cutoff separation: 9.90679001e+00 0.00000000e+00 27 29 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 9.08496215e-04 ** NO ** 2nd-Deriv -6.41757228e-04 ** NO ** 3rd-Deriv 5.17532810e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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-CrCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CrCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CrCr.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.19993850e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.04957250e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CrCr.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.61159327e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.40034997e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.22012030e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.05583112e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 9.26036562e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 8.02656090e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 7.03507391e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 6.13222204e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 5.35845211e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.70508239e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 4.09794768e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.61129645e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.16613171e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.76617502e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.44873103e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.14293976e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.89140948e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.66438796e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.46654217e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.29610558e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.14585598e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.00835312e+00) ----------------------------------------------------------------------------------------------------- DIMER Cs--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.88000479e+00 -4.16235214e-01 36 73 none Cutoff separation: 1.73903000e+01 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 1.40314969e-04 ** NO ** 2nd-Deriv -5.64574043e-05 ** NO ** 3rd-Deriv 2.59436151e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.44000,17.39030] at 1496 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 tolernace 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-CsCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cu--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -2.04263379e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 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 1.27279551e-03 ** NO ** 2nd-Deriv -9.46655151e-04 ** NO ** 3rd-Deriv 8.03950950e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 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 tolernace 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-CuCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuCu.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.25271682e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.95674875e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.70146662e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.48094872e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.29034985e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.12535069e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuCu.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 3.18537789e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.74639247e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.36802800e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.04998287e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.77111150e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.53339980e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.33011079e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.15351710e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.00229848e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 8.70409300e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 7.59474197e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 6.58797091e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 5.76742936e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 5.02296931e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 4.39017688e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 3.83308778e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 3.36399889e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 2.93880661e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 2.57671893e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 2.26344406e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.99193266e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.73416374e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 1.54648111e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 1.34711918e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 1.19088246e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 1.05104698e+00) ----------------------------------------------------------------------------------------------------- DIMER Db--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -3.59956918e+00 34 68 none Cutoff separation: 1.06195000e+01 0.00000000e+00 27 29 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 1.98707606e-03 ** NO ** 2nd-Deriv -1.30943268e-03 ** NO ** 3rd-Deriv 9.85100925e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 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 tolernace 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-DbDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DbDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DbDb.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.76840391e+00) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.56057164e+00) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.37812701e+00) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.21816750e+00) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 1.07745594e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DbDb.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 2.22247961e+01) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.93946340e+01) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.71222481e+01) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.49716998e+01) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 1.31600564e+01) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 1.16176883e+01) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 1.01805323e+01) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 8.99177954e+00) ==> Suspected discontinuity encountered at r=1.59000102e+00 (|T^5| = 7.92849120e+00) ==> Suspected discontinuity encountered at r=1.60000102e+00 (|T^5| = 6.99490928e+00) ==> Suspected discontinuity encountered at r=1.61000102e+00 (|T^5| = 6.16381945e+00) ==> Suspected discontinuity encountered at r=1.62000102e+00 (|T^5| = 5.48049106e+00) ==> Suspected discontinuity encountered at r=1.63000102e+00 (|T^5| = 4.80501056e+00) ==> Suspected discontinuity encountered at r=1.64000102e+00 (|T^5| = 4.27867464e+00) ==> Suspected discontinuity encountered at r=1.65000102e+00 (|T^5| = 3.80011763e+00) ==> Suspected discontinuity encountered at r=1.66000102e+00 (|T^5| = 3.33880840e+00) ==> Suspected discontinuity encountered at r=1.67000102e+00 (|T^5| = 2.97393360e+00) ==> Suspected discontinuity encountered at r=1.68000102e+00 (|T^5| = 2.66388994e+00) ==> Suspected discontinuity encountered at r=1.69000102e+00 (|T^5| = 2.31029924e+00) ==> Suspected discontinuity encountered at r=1.70000102e+00 (|T^5| = 2.11819840e+00) ==> Suspected discontinuity encountered at r=1.71000102e+00 (|T^5| = 1.86196974e+00) ==> Suspected discontinuity encountered at r=1.72000102e+00 (|T^5| = 1.62158063e+00) ==> Suspected discontinuity encountered at r=1.73000102e+00 (|T^5| = 1.48614043e+00) ==> Suspected discontinuity encountered at r=1.74000102e+00 (|T^5| = 1.31136989e+00) ==> Suspected discontinuity encountered at r=1.75000102e+00 (|T^5| = 1.16760370e+00) ==> Suspected discontinuity encountered at r=1.76000102e+00 (|T^5| = 1.04692845e+00) ----------------------------------------------------------------------------------------------------- DIMER Ds--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.82333082e+00 32 64 none Cutoff separation: 9.12279999e+00 -1.13327555e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13327555e-11 yes 1st-Deriv 1.81424954e-03 ** NO ** 2nd-Deriv -1.39150578e-03 ** NO ** 3rd-Deriv 1.21941380e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 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 tolernace 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-DsDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DsDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DsDs.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 3.82080574e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 3.30450348e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.86123911e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.48004835e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.15193662e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.86922959e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.62529962e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.41469142e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.23256829e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.07497787e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DsDs.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 5.56900637e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 4.77724850e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 4.10813652e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.52991664e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 3.04479405e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.62156963e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 2.26430032e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.95846071e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.68953856e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.46707877e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.26997510e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.10161787e+01) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 9.57716314e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 8.31900289e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 7.24496620e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 6.30167562e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 5.50665647e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 4.79850072e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 4.18847480e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 3.67536325e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 3.19444240e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.82231414e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 2.45316846e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 2.16748841e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.89310604e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.67152577e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.46318316e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 1.29294087e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.13686491e+00) ==> Suspected discontinuity encountered at r=1.58999960e+00 (|T^5| = 1.00435921e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 2.64540958e+01) ----------------------------------------------------------------------------------------------------- DIMER Dy--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -6.89381283e-01 35 70 none Cutoff separation: 1.36842000e+01 -9.18853427e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.18853427e-13 yes 1st-Deriv 2.95327221e-04 ** NO ** 2nd-Deriv -1.51008090e-04 ** NO ** 3rd-Deriv 8.82216220e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68420] at 1177 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 tolernace 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-DyDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DyDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DyDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DyDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Er--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78000319e+00 -7.38044725e-01 35 70 none Cutoff separation: 1.34704000e+01 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 3.21192624e-04 ** NO ** 2nd-Deriv -1.66844141e-04 ** NO ** 3rd-Deriv 9.90045650e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89000,13.47040] at 1159 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 tolernace 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-ErEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ErEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ErEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ErEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Es--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.30000475e+00 -6.20443161e-01 33 66 none Cutoff separation: 1.17599000e+01 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 3.09283827e-04 ** NO ** 2nd-Deriv -1.84026283e-04 ** NO ** 3rd-Deriv 1.25063253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75990] at 1011 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 tolernace 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-EsEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-EsEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-EsEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-EsEs.dat") ==> Suspected discontinuity encountered at r=1.67000238e+00 (|T^5| = 1.73029068e+00) ==> Suspected discontinuity encountered at r=1.68000238e+00 (|T^5| = 1.56626911e+00) ==> Suspected discontinuity encountered at r=1.69000238e+00 (|T^5| = 1.35994265e+00) ==> Suspected discontinuity encountered at r=1.70000238e+00 (|T^5| = 1.22859923e+00) ==> Suspected discontinuity encountered at r=1.71000238e+00 (|T^5| = 1.11025609e+00) ----------------------------------------------------------------------------------------------------- DIMER Eu--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -4.29498254e-01 34 68 none Cutoff separation: 1.41118000e+01 -1.03741446e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.03741446e-12 yes 1st-Deriv 1.78422567e-04 ** NO ** 2nd-Deriv -8.84674513e-05 ** NO ** 3rd-Deriv 5.01181849e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11180] at 1214 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 tolernace 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-EuEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-EuEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-EuEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-EuEu.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 1.92513202e+00) ----------------------------------------------------------------------------------------------------- DIMER F--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.13999491e+00 -1.60435215e+00 26 52 none Cutoff separation: 4.06250000e+00 0.00000000e+00 26 28 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 2.31502915e-03 ** NO ** 2nd-Deriv -3.98725262e-03 ** NO ** 3rd-Deriv 7.84043804e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.57000,4.06250] at 350 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 tolernace 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-FF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 1.34036148e+01) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 9.92137507e+00) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 7.38016272e+00) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 5.51612295e+00) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 4.14198949e+00) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 3.12411738e+00) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 2.36661795e+00) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 1.80033503e+00) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 1.37514140e+00) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 1.05452561e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 4.06571962e+02) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 2.95965335e+02) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 2.16576161e+02) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 1.59284204e+02) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 1.17721714e+02) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 8.74168500e+01) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 6.52115164e+01) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 4.88633088e+01) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 3.67715943e+01) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 2.77879940e+01) ==> Suspected discontinuity encountered at r=6.89997454e-01 (|T^5| = 2.10845141e+01) ==> Suspected discontinuity encountered at r=6.99997454e-01 (|T^5| = 1.60612919e+01) ==> Suspected discontinuity encountered at r=7.09997454e-01 (|T^5| = 1.22817127e+01) ==> Suspected discontinuity encountered at r=7.19997454e-01 (|T^5| = 9.42652678e+00) ==> Suspected discontinuity encountered at r=7.29997454e-01 (|T^5| = 7.26129199e+00) ==> Suspected discontinuity encountered at r=7.39997454e-01 (|T^5| = 5.61309177e+00) ==> Suspected discontinuity encountered at r=7.49997454e-01 (|T^5| = 4.35386370e+00) ==> Suspected discontinuity encountered at r=7.59997454e-01 (|T^5| = 3.38837864e+00) ==> Suspected discontinuity encountered at r=7.69997454e-01 (|T^5| = 2.64554420e+00) ==> Suspected discontinuity encountered at r=7.79997454e-01 (|T^5| = 2.07208305e+00) ==> Suspected discontinuity encountered at r=7.89997454e-01 (|T^5| = 1.62791806e+00) ==> Suspected discontinuity encountered at r=7.99997454e-01 (|T^5| = 1.28279385e+00) ==> Suspected discontinuity encountered at r=8.09997454e-01 (|T^5| = 1.01378818e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 1.30193563e+04) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 9.32038338e+03) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 6.70911417e+03) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 4.85521679e+03) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 3.53171357e+03) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 2.58183743e+03) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 1.89658091e+03) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 1.39973388e+03) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 1.03774777e+03) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 7.72777952e+02) ==> Suspected discontinuity encountered at r=6.89997454e-01 (|T^5| = 5.77924804e+02) ==> Suspected discontinuity encountered at r=6.99997454e-01 (|T^5| = 4.34003810e+02) ==> Suspected discontinuity encountered at r=7.09997454e-01 (|T^5| = 3.27239207e+02) ==> Suspected discontinuity encountered at r=7.19997454e-01 (|T^5| = 2.47711543e+02) ==> Suspected discontinuity encountered at r=7.29997454e-01 (|T^5| = 1.88222995e+02) ==> Suspected discontinuity encountered at r=7.39997454e-01 (|T^5| = 1.43556194e+02) ==> Suspected discontinuity encountered at r=7.49997454e-01 (|T^5| = 1.09880169e+02) ==> Suspected discontinuity encountered at r=7.59997454e-01 (|T^5| = 8.44043931e+01) ==> Suspected discontinuity encountered at r=7.69997454e-01 (|T^5| = 6.50536128e+01) ==> Suspected discontinuity encountered at r=7.79997454e-01 (|T^5| = 5.03082762e+01) ==> Suspected discontinuity encountered at r=7.89997454e-01 (|T^5| = 3.90305077e+01) ==> Suspected discontinuity encountered at r=7.99997454e-01 (|T^5| = 3.03778035e+01) ==> Suspected discontinuity encountered at r=8.09997454e-01 (|T^5| = 2.37150405e+01) ==> Suspected discontinuity encountered at r=8.19997454e-01 (|T^5| = 1.85701602e+01) ==> Suspected discontinuity encountered at r=8.29997454e-01 (|T^5| = 1.45836908e+01) ==> Suspected discontinuity encountered at r=8.39997454e-01 (|T^5| = 1.14859874e+01) ==> Suspected discontinuity encountered at r=8.49997454e-01 (|T^5| = 9.07127607e+00) ==> Suspected discontinuity encountered at r=8.59997454e-01 (|T^5| = 7.18388023e+00) ==> Suspected discontinuity encountered at r=8.69997454e-01 (|T^5| = 5.70440960e+00) ==> Suspected discontinuity encountered at r=8.79997454e-01 (|T^5| = 4.54106905e+00) ==> Suspected discontinuity encountered at r=8.89997454e-01 (|T^5| = 3.62453425e+00) ==> Suspected discontinuity encountered at r=8.99997454e-01 (|T^5| = 2.89989437e+00) ==> Suspected discontinuity encountered at r=9.09997454e-01 (|T^5| = 2.32574250e+00) ==> Suspected discontinuity encountered at r=9.19997454e-01 (|T^5| = 1.86991729e+00) ==> Suspected discontinuity encountered at r=9.29997454e-01 (|T^5| = 1.50663151e+00) ==> Suspected discontinuity encountered at r=9.39997454e-01 (|T^5| = 1.21681584e+00) ==> Suspected discontinuity encountered at r=4.02999745e+00 (|T^5| = 9.96979984e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -1.18326363e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 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 7.37309175e-04 ** NO ** 2nd-Deriv -5.48381514e-04 ** NO ** 3rd-Deriv 4.65715354e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 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 tolernace 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=1.33999853e+00 (|T^5| = 1.30495937e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.13351355e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeFe.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 1.84555311e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.59052470e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.37213551e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.18728453e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.02607830e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 8.88219822e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 7.70511085e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 6.68286607e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 5.80549729e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 5.04204202e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 4.40014923e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 3.81547687e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 3.34188001e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 2.90870337e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 2.54412290e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 2.21970995e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 1.94935503e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 1.70178802e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 1.49298282e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 1.31105774e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.15419942e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.00413543e+00) ----------------------------------------------------------------------------------------------------- DIMER Fm--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -6.64240252e-01 33 67 none Cutoff separation: 1.19024000e+01 -1.54097037e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.54097037e-12 yes 1st-Deriv 3.27155370e-04 ** NO ** 2nd-Deriv -1.92324964e-04 ** NO ** 3rd-Deriv 1.29180024e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 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 tolernace 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-FmFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FmFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FmFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FmFm.dat") ==> Suspected discontinuity encountered at r=1.68999903e+00 (|T^5| = 1.69457924e+00) ==> Suspected discontinuity encountered at r=1.69999903e+00 (|T^5| = 1.51684337e+00) ==> Suspected discontinuity encountered at r=1.70999903e+00 (|T^5| = 1.37242479e+00) ==> Suspected discontinuity encountered at r=1.71999903e+00 (|T^5| = 1.15932913e+00) ==> Suspected discontinuity encountered at r=1.72999903e+00 (|T^5| = 1.08729067e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 5.64233845e+00) ----------------------------------------------------------------------------------------------------- DIMER Fr--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 5.19999626e+00 -3.74611703e-01 36 72 none Cutoff separation: 1.85307000e+01 -6.97222499e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.97222499e-13 yes 1st-Deriv 1.18508665e-04 ** NO ** 2nd-Deriv -4.47480823e-05 ** NO ** 3rd-Deriv 1.93053123e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.60000,18.53070] at 1594 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 tolernace 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-FrFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FrFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FrFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FrFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ga--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -1.06316100e+00 32 64 none Cutoff separation: 8.69517001e+00 0.00000000e+00 27 29 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 7.16772015e-04 ** NO ** 2nd-Deriv -5.76809069e-04 ** NO ** 3rd-Deriv 5.29936553e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 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 tolernace 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-GaGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GaGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GaGa.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 1.97864468e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 1.69942147e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 1.46137108e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 1.25812827e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 1.08446723e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GaGa.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 3.02042049e+01) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 2.57660976e+01) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 2.19605607e+01) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 1.87641222e+01) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 1.60505660e+01) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 1.37424192e+01) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 1.17788880e+01) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.01168425e+01) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 8.68266454e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 7.48204739e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 6.42838676e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 5.56381908e+00) ==> Suspected discontinuity encountered at r=1.35999839e+00 (|T^5| = 4.78003459e+00) ==> Suspected discontinuity encountered at r=1.36999839e+00 (|T^5| = 4.14491300e+00) ==> Suspected discontinuity encountered at r=1.37999839e+00 (|T^5| = 3.58163846e+00) ==> Suspected discontinuity encountered at r=1.38999839e+00 (|T^5| = 3.09763615e+00) ==> Suspected discontinuity encountered at r=1.39999839e+00 (|T^5| = 2.69001950e+00) ==> Suspected discontinuity encountered at r=1.40999839e+00 (|T^5| = 2.33105722e+00) ==> Suspected discontinuity encountered at r=1.41999839e+00 (|T^5| = 2.02627267e+00) ==> Suspected discontinuity encountered at r=1.42999839e+00 (|T^5| = 1.75867394e+00) ==> Suspected discontinuity encountered at r=1.43999839e+00 (|T^5| = 1.53448579e+00) ==> Suspected discontinuity encountered at r=1.44999839e+00 (|T^5| = 1.33385201e+00) ==> Suspected discontinuity encountered at r=1.45999839e+00 (|T^5| = 1.16283256e+00) ==> Suspected discontinuity encountered at r=1.46999839e+00 (|T^5| = 1.01713863e+00) ----------------------------------------------------------------------------------------------------- DIMER Gd--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91999666e+00 -2.09751017e+00 34 68 none Cutoff separation: 1.39693000e+01 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 8.80215556e-04 ** NO ** 2nd-Deriv -4.40893845e-04 ** NO ** 3rd-Deriv 2.52260401e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96000,13.96930] at 1201 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 tolernace 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-GdGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GdGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GdGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GdGd.dat") ==> Suspected discontinuity encountered at r=1.97999833e+00 (|T^5| = 1.51743744e+00) ==> Suspected discontinuity encountered at r=1.98999833e+00 (|T^5| = 1.46744018e+00) ==> Suspected discontinuity encountered at r=1.99999833e+00 (|T^5| = 1.19101026e+00) ==> Suspected discontinuity encountered at r=2.00999833e+00 (|T^5| = 1.25475062e+00) ----------------------------------------------------------------------------------------------------- DIMER Ge--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -2.69907224e+00 33 66 none Cutoff separation: 8.55262999e+00 -1.20558676e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.20558676e-11 yes 1st-Deriv 1.85004068e-03 ** NO ** 2nd-Deriv -1.51355338e-03 ** NO ** 3rd-Deriv 1.41479105e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 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 tolernace 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-GeGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GeGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GeGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 5.60450311e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.80170790e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 4.11899449e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.53774309e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.04213821e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.61907477e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.25751546e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.94805474e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.68297447e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.45554183e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.26026983e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.09232360e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GeGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 8.69879955e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 7.39581452e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 6.28927327e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 5.36223658e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 4.57223426e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.90731521e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 3.34006989e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.86125406e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.45240286e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.10547598e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.80787838e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.55715649e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.33961268e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.15575373e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 9.97229498e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 8.62095927e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 7.45098080e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 6.45785508e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 5.59139425e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 4.85659314e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 4.21697284e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 3.66189024e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 3.19176687e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.77812437e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 2.42315080e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 2.11085432e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.85056484e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.61107933e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.41350531e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.23817854e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.08367308e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 3.16664896e+01) ----------------------------------------------------------------------------------------------------- DIMER H--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 6.19999772e-01 -4.47351815e+00 29 58 none Cutoff separation: 2.20943000e+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 1.18694147e-02 ** NO ** 2nd-Deriv -3.75885033e-02 ** NO ** 3rd-Deriv 1.35877058e-01 ** NO ** C o n t i n u i t y Checking continuity for r = [0.31000,2.20943] at 190 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 tolernace 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-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 1.58083651e+01) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 9.55139922e+00) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 5.85509760e+00) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 3.63853054e+00) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 2.29039060e+00) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 1.45941104e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 8.08835560e+02) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 4.74427137e+02) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 2.82591650e+02) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 1.70783932e+02) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 1.04636019e+02) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 6.49439043e+01) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 4.08056116e+01) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 2.59387640e+01) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 1.66713243e+01) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 1.08278911e+01) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 7.10310664e+00) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 4.70409212e+00) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 3.14363360e+00) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 2.11901600e+00) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 1.44016160e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 4.37852683e+04) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 2.49311997e+04) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 1.44286689e+04) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 8.47956935e+03) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 5.05609825e+03) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 3.05640360e+03) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 1.87173835e+03) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 1.16045481e+03) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 7.27931787e+02) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 4.61723898e+02) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 2.95985483e+02) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 1.91662725e+02) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 1.25308670e+02) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 8.26819442e+01) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 5.50361400e+01) ==> Suspected discontinuity encountered at r=4.79999886e-01 (|T^5| = 3.69424155e+01) ==> Suspected discontinuity encountered at r=4.89999886e-01 (|T^5| = 2.49968156e+01) ==> Suspected discontinuity encountered at r=4.99999886e-01 (|T^5| = 1.70442200e+01) ==> Suspected discontinuity encountered at r=5.09999886e-01 (|T^5| = 1.17074330e+01) ==> Suspected discontinuity encountered at r=5.19999886e-01 (|T^5| = 8.09850558e+00) ==> Suspected discontinuity encountered at r=5.29999886e-01 (|T^5| = 5.64001238e+00) ==> Suspected discontinuity encountered at r=5.39999886e-01 (|T^5| = 3.95336361e+00) ==> Suspected discontinuity encountered at r=5.49999886e-01 (|T^5| = 2.78836897e+00) ==> Suspected discontinuity encountered at r=5.59999886e-01 (|T^5| = 1.97843122e+00) ==> Suspected discontinuity encountered at r=5.69999886e-01 (|T^5| = 1.41180302e+00) ==> Suspected discontinuity encountered at r=5.79999886e-01 (|T^5| = 1.01299946e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 2.50386599e+06) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 1.38384808e+06) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 7.78072677e+05) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 4.44612260e+05) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 2.57977876e+05) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 1.51867469e+05) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 9.06354005e+04) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 5.47994749e+04) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 3.35442022e+04) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 2.07758420e+04) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 1.30123456e+04) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 8.23722527e+03) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 5.26771396e+03) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 3.40157708e+03) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 2.21702043e+03) ==> Suspected discontinuity encountered at r=4.79999886e-01 (|T^5| = 1.45785603e+03) ==> Suspected discontinuity encountered at r=4.89999886e-01 (|T^5| = 9.66833454e+02) ==> Suspected discontinuity encountered at r=4.99999886e-01 (|T^5| = 6.46435001e+02) ==> Suspected discontinuity encountered at r=5.09999886e-01 (|T^5| = 4.35601441e+02) ==> Suspected discontinuity encountered at r=5.19999886e-01 (|T^5| = 2.95736933e+02) ==> Suspected discontinuity encountered at r=5.29999886e-01 (|T^5| = 2.02229327e+02) ==> Suspected discontinuity encountered at r=5.39999886e-01 (|T^5| = 1.39245156e+02) ==> Suspected discontinuity encountered at r=5.49999886e-01 (|T^5| = 9.65153539e+01) ==> Suspected discontinuity encountered at r=5.59999886e-01 (|T^5| = 6.73256955e+01) ==> Suspected discontinuity encountered at r=5.69999886e-01 (|T^5| = 4.72526596e+01) ==> Suspected discontinuity encountered at r=5.79999886e-01 (|T^5| = 3.33604390e+01) ==> Suspected discontinuity encountered at r=5.89999886e-01 (|T^5| = 2.36864082e+01) ==> Suspected discontinuity encountered at r=5.99999886e-01 (|T^5| = 1.69096825e+01) ==> Suspected discontinuity encountered at r=6.09999886e-01 (|T^5| = 1.21353261e+01) ==> Suspected discontinuity encountered at r=6.19999886e-01 (|T^5| = 8.75307098e+00) ==> Suspected discontinuity encountered at r=6.29999886e-01 (|T^5| = 6.34425305e+00) ==> Suspected discontinuity encountered at r=6.39999886e-01 (|T^5| = 4.61987624e+00) ==> Suspected discontinuity encountered at r=6.49999886e-01 (|T^5| = 3.37936395e+00) ==> Suspected discontinuity encountered at r=6.59999886e-01 (|T^5| = 2.48264564e+00) ==> Suspected discontinuity encountered at r=6.69999886e-01 (|T^5| = 1.83148948e+00) ==> Suspected discontinuity encountered at r=6.79999886e-01 (|T^5| = 1.35650853e+00) ==> Suspected discontinuity encountered at r=6.89999886e-01 (|T^5| = 1.00857996e+00) ----------------------------------------------------------------------------------------------------- DIMER He--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 5.59999681e-01 -9.41180200e-04 30 60 none Cutoff separation: 1.99561001e+00 0.00000000e+00 26 28 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 2.76479064e-06 ** NO ** 2nd-Deriv -9.69466426e-06 ** NO ** 3rd-Deriv 3.87766152e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.28000,1.99561] at 172 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 tolernace 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-HeHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HeHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HeHe.dat") ==> Suspected discontinuity encountered at r=2.99999840e-01 (|T^5| = 1.63851118e+01) ==> Suspected discontinuity encountered at r=3.09999840e-01 (|T^5| = 8.82646456e+00) ==> Suspected discontinuity encountered at r=3.19999840e-01 (|T^5| = 4.84884235e+00) ==> Suspected discontinuity encountered at r=3.29999840e-01 (|T^5| = 2.71313096e+00) ==> Suspected discontinuity encountered at r=3.39999840e-01 (|T^5| = 1.54454388e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HeHe.dat") ==> Suspected discontinuity encountered at r=2.99999840e-01 (|T^5| = 1.03084317e+03) ==> Suspected discontinuity encountered at r=3.09999840e-01 (|T^5| = 5.37399987e+02) ==> Suspected discontinuity encountered at r=3.19999840e-01 (|T^5| = 2.86012297e+02) ==> Suspected discontinuity encountered at r=3.29999840e-01 (|T^5| = 1.55200382e+02) ==> Suspected discontinuity encountered at r=3.39999840e-01 (|T^5| = 8.57653051e+01) ==> Suspected discontinuity encountered at r=3.49999840e-01 (|T^5| = 4.82142795e+01) ==> Suspected discontinuity encountered at r=3.59999840e-01 (|T^5| = 2.75460214e+01) ==> Suspected discontinuity encountered at r=3.69999840e-01 (|T^5| = 1.59797578e+01) ==> Suspected discontinuity encountered at r=3.79999840e-01 (|T^5| = 9.40480455e+00) ==> Suspected discontinuity encountered at r=3.89999840e-01 (|T^5| = 5.61132987e+00) ==> Suspected discontinuity encountered at r=3.99999840e-01 (|T^5| = 3.39165015e+00) ==> Suspected discontinuity encountered at r=4.09999840e-01 (|T^5| = 2.07539720e+00) ==> Suspected discontinuity encountered at r=4.19999840e-01 (|T^5| = 1.28490682e+00) ----------------------------------------------------------------------------------------------------- DIMER Hf--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000503e+00 -3.35757871e+00 33 66 none Cutoff separation: 1.24726000e+01 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 1.57809255e-03 ** NO ** 2nd-Deriv -8.85323618e-04 ** NO ** 3rd-Deriv 5.67268403e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 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 tolernace 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-HfHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HfHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HfHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HfHf.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 5.97104524e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 5.40058407e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 4.75989783e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 4.32306984e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 3.80710186e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 3.45535597e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 3.10470005e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 2.71802460e+00) ==> Suspected discontinuity encountered at r=1.85000252e+00 (|T^5| = 2.53518230e+00) ==> Suspected discontinuity encountered at r=1.86000252e+00 (|T^5| = 2.19145796e+00) ==> Suspected discontinuity encountered at r=1.87000252e+00 (|T^5| = 2.02383662e+00) ==> Suspected discontinuity encountered at r=1.88000252e+00 (|T^5| = 1.79411754e+00) ==> Suspected discontinuity encountered at r=1.89000252e+00 (|T^5| = 1.62208385e+00) ==> Suspected discontinuity encountered at r=1.90000252e+00 (|T^5| = 1.45565307e+00) ==> Suspected discontinuity encountered at r=1.91000252e+00 (|T^5| = 1.31864936e+00) ==> Suspected discontinuity encountered at r=1.92000252e+00 (|T^5| = 1.17006199e+00) ==> Suspected discontinuity encountered at r=1.93000252e+00 (|T^5| = 1.08719037e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 2.80038769e+01) ----------------------------------------------------------------------------------------------------- DIMER Hg--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -4.53696615e-02 32 64 none Cutoff separation: 9.40788999e+00 -1.69330133e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.69330133e-13 yes 1st-Deriv 2.82705295e-05 ** NO ** 2nd-Deriv -2.10260582e-05 ** NO ** 3rd-Deriv 1.78673394e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 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 tolernace 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-HgHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HgHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HgHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HgHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ho--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -6.89381283e-01 35 70 none Cutoff separation: 1.36842000e+01 -9.18853427e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.18853427e-13 yes 1st-Deriv 2.95327221e-04 ** NO ** 2nd-Deriv -1.51008090e-04 ** NO ** 3rd-Deriv 8.82216220e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68420] at 1177 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 tolernace 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-HoHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HoHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HoHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HoHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Hs--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000162e+00 -3.83253153e+00 32 64 none Cutoff separation: 9.55043000e+00 0.00000000e+00 27 29 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 2.35249565e-03 ** NO ** 2nd-Deriv -1.72358475e-03 ** NO ** 3rd-Deriv 1.44241750e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55043] at 822 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 tolernace 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-HsHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HsHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HsHs.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.82403050e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.32842501e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.90003391e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.52926717e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.20807518e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.92947300e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.68770718e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.47751992e+00) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.29481001e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.13560509e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HsHs.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 5.32777156e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 4.60125271e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 3.97968880e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 3.45264326e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.98290466e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 2.59583466e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 2.25124872e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.95873873e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.70085844e+01) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.48864069e+01) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 1.29108021e+01) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 1.12907716e+01) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 9.88818518e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 8.60412898e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 7.55276397e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 6.61838177e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 5.78783549e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 5.08494867e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 4.46895761e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 3.91777698e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 3.45523378e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 3.04231409e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 2.66830655e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 2.36588758e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 2.08145653e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.83875484e+00) ==> Suspected discontinuity encountered at r=1.62000081e+00 (|T^5| = 1.62646632e+00) ==> Suspected discontinuity encountered at r=1.63000081e+00 (|T^5| = 1.43529401e+00) ==> Suspected discontinuity encountered at r=1.64000081e+00 (|T^5| = 1.27526462e+00) ==> Suspected discontinuity encountered at r=1.65000081e+00 (|T^5| = 1.12491208e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 9.20936795e+00) ----------------------------------------------------------------------------------------------------- DIMER I--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.53787706e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 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 9.10027869e-04 ** NO ** 2nd-Deriv -6.42744538e-04 ** NO ** 3rd-Deriv 5.18663914e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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-II.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-II.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-II.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.20197880e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.05131661e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-II.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.61565807e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.40076330e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.22190869e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.06040709e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 9.24315948e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 8.05789694e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 7.04938654e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 6.13042025e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 5.38066813e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.69459425e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 4.12816193e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.60185146e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.17279883e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.77654288e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.44725189e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.15237434e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.88770990e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.67173971e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.46858220e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.29796174e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.14597394e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.01265350e+00) ----------------------------------------------------------------------------------------------------- DIMER In--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -8.10521895e-01 34 68 none Cutoff separation: 1.01206000e+01 -4.36120888e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.36120888e-12 yes 1st-Deriv 4.69485190e-04 ** NO ** 2nd-Deriv -3.24587496e-04 ** NO ** 3rd-Deriv 2.56401029e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 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 tolernace 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-InIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-InIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-InIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-InIn.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 7.23325566e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 6.29426372e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 5.49491933e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 4.78719379e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 4.18289940e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 3.66443218e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 3.19779851e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 2.80729028e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 2.45658355e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 2.15862513e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 1.89571218e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 1.65882643e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 1.47326711e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 1.28147550e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 1.14059456e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 2.41548546e+00) ----------------------------------------------------------------------------------------------------- DIMER Ir--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -3.69925476e+00 34 68 none Cutoff separation: 1.00493000e+01 -1.77495128e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.77495128e-12 yes 1st-Deriv 2.15797804e-03 ** NO ** 2nd-Deriv -1.50254455e-03 ** NO ** 3rd-Deriv 1.19532440e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 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 tolernace 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-IrIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-IrIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-IrIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.62834571e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 2.30326502e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.02016903e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.77355529e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.55830215e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.37050483e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.20625858e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.06268878e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-IrIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 3.49196783e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 3.02308641e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.64274343e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 2.30283755e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 2.00719534e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.75395208e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.53760662e+01) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.33927823e+01) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.17644829e+01) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.03315689e+01) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 9.01777727e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 7.95353829e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 6.98461659e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 6.13351268e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 5.40262511e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 4.77168074e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 4.19130471e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 3.70916955e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 3.26957674e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 2.89232758e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 2.55408657e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 2.27448500e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 1.99455730e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.77889185e+00) ==> Suspected discontinuity encountered at r=1.66999754e+00 (|T^5| = 1.58234305e+00) ==> Suspected discontinuity encountered at r=1.67999754e+00 (|T^5| = 1.39511782e+00) ==> Suspected discontinuity encountered at r=1.68999754e+00 (|T^5| = 1.24214230e+00) ==> Suspected discontinuity encountered at r=1.69999754e+00 (|T^5| = 1.10302180e+00) ==> Suspected discontinuity encountered at r=1.70999754e+00 (|T^5| = 1.00138691e+00) ----------------------------------------------------------------------------------------------------- DIMER K--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06000135e+00 -5.51260265e-01 34 69 none Cutoff separation: 1.44682000e+01 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 2.23360068e-04 ** NO ** 2nd-Deriv -1.08021524e-04 ** NO ** 3rd-Deriv 5.96747194e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03000,14.46820] at 1244 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 tolernace 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-KK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Kr--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32000558e+00 -1.73106824e-02 32 64 none Cutoff separation: 8.26754000e+00 -5.93635282e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93635282e-14 yes 1st-Deriv 1.22746070e-05 ** NO ** 2nd-Deriv -1.03883707e-05 ** NO ** 3rd-Deriv 1.00453572e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 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 tolernace 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-KrKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KrKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KrKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KrKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER La--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.13999922e+00 -2.49716959e+00 34 68 none Cutoff separation: 1.47533000e+01 -5.30363167e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.30363167e-12 yes 1st-Deriv 9.92244577e-04 ** NO ** 2nd-Deriv -4.70593268e-04 ** NO ** 3rd-Deriv 2.55006217e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07000,14.75330] at 1269 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 tolernace 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-LaLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LaLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LaLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LaLa.dat") ==> Suspected discontinuity encountered at r=2.08999961e+00 (|T^5| = 1.26832975e+00) ==> Suspected discontinuity encountered at r=2.09999961e+00 (|T^5| = 1.10291117e+00) ==> Suspected discontinuity encountered at r=1.47199996e+01 (|T^5| = 1.05325949e+01) ----------------------------------------------------------------------------------------------------- DIMER Li--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -1.04866516e+00 32 64 none Cutoff separation: 9.12279999e+00 -4.20930673e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.20930673e-12 yes 1st-Deriv 6.73863746e-04 ** NO ** 2nd-Deriv -5.16844724e-04 ** NO ** 3rd-Deriv 4.52924882e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 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 tolernace 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-LiLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LiLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LiLi.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 1.41915522e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.22738569e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.06274653e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LiLi.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 2.06836585e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.77438642e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.52603763e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 1.31090139e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.13108944e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 9.73612741e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 8.41110746e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 7.27413731e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 6.27435141e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 5.45078334e+00) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 4.71594754e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 4.09212710e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 3.55681630e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 3.09074352e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 2.69019298e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 2.34087287e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 2.04531588e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 1.78266603e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 1.55494252e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 1.36594497e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 1.18600587e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 1.04841887e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 9.82580167e+00) ----------------------------------------------------------------------------------------------------- DIMER Lr--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -1.28857573e+00 34 68 none Cutoff separation: 1.14748000e+01 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 6.58292731e-04 ** NO ** 2nd-Deriv -4.01416614e-04 ** NO ** 3rd-Deriv 2.79597621e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 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 tolernace 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-LrLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LrLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LrLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LrLr.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 4.39700591e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 3.86879186e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 3.43751879e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 3.03438756e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 2.71026026e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 2.39757519e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 2.11807891e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 1.88934158e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 1.72762395e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 1.44187436e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 1.36374239e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 1.18279029e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 1.06413507e+00) ----------------------------------------------------------------------------------------------------- DIMER Lu--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999864e+00 -1.43175076e+00 35 70 none Cutoff separation: 1.33278000e+01 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 6.29767287e-04 ** NO ** 2nd-Deriv -3.30630523e-04 ** NO ** 3rd-Deriv 1.98269116e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 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 tolernace 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-LuLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LuLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LuLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LuLu.dat") ==> Suspected discontinuity encountered at r=1.88999932e+00 (|T^5| = 1.55308856e+00) ==> Suspected discontinuity encountered at r=1.89999932e+00 (|T^5| = 1.37400794e+00) ==> Suspected discontinuity encountered at r=1.90999932e+00 (|T^5| = 1.23158375e+00) ==> Suspected discontinuity encountered at r=1.91999932e+00 (|T^5| = 1.13149845e+00) ----------------------------------------------------------------------------------------------------- DIMER Md--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -4.68551886e-01 33 66 none Cutoff separation: 1.23300000e+01 -9.95869511e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.95869511e-13 yes 1st-Deriv 2.22775012e-04 ** NO ** 2nd-Deriv -1.26421094e-04 ** NO ** 3rd-Deriv 8.19692009e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33000] at 1060 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 tolernace 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-MdMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MdMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MdMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MdMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Mg--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -7.85020807e-02 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 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 4.57945441e-05 ** NO ** 2nd-Deriv -3.18877652e-05 ** NO ** 3rd-Deriv 2.53554303e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 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 tolernace 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-MgMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Mn--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -5.99302311e-01 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 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 3.54632903e-04 ** NO ** 2nd-Deriv -2.50474045e-04 ** NO ** 3rd-Deriv 2.02120502e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MnMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MnMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MnMn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 6.29419665e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 5.46092338e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 4.76067912e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 4.13207547e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 3.60250603e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 3.13974310e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 2.74765338e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 2.38858990e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 2.09656598e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 1.83000895e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 1.60853622e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 1.40354973e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 1.23632470e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 1.08210027e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -4.47062101e+00 34 68 none Cutoff separation: 1.09759000e+01 -6.76364173e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.76364173e-12 yes 1st-Deriv 2.38773633e-03 ** NO ** 2nd-Deriv -1.52216726e-03 ** NO ** 3rd-Deriv 1.10870621e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97590] at 944 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 tolernace 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-MoMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoMo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 1.76075991e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.55993257e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 1.38311528e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 1.22716604e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.08975352e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoMo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 2.12625750e+01) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.89504893e+01) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 1.65163901e+01) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 1.46485879e+01) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.29276312e+01) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 1.13649321e+01) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 1.00972887e+01) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 8.91379563e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 7.87898450e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 6.97754354e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 6.22172684e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 5.46152012e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 4.89480678e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 4.33292066e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 3.81440942e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 3.53069202e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 2.93071278e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 2.77006923e+00) ==> Suspected discontinuity encountered at r=1.74000109e+00 (|T^5| = 2.40818487e+00) ==> Suspected discontinuity encountered at r=1.75000109e+00 (|T^5| = 2.17383803e+00) ==> Suspected discontinuity encountered at r=1.76000109e+00 (|T^5| = 1.91470531e+00) ==> Suspected discontinuity encountered at r=1.77000109e+00 (|T^5| = 1.72721299e+00) ==> Suspected discontinuity encountered at r=1.78000109e+00 (|T^5| = 1.53838955e+00) ==> Suspected discontinuity encountered at r=1.79000109e+00 (|T^5| = 1.37459561e+00) ==> Suspected discontinuity encountered at r=1.80000109e+00 (|T^5| = 1.23029830e+00) ==> Suspected discontinuity encountered at r=1.81000109e+00 (|T^5| = 1.10413593e+00) ----------------------------------------------------------------------------------------------------- DIMER Mt--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -3.32932930e+00 32 64 none Cutoff separation: 9.19407001e+00 0.00000000e+00 27 29 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 2.12282831e-03 ** NO ** 2nd-Deriv -1.61560263e-03 ** NO ** 3rd-Deriv 1.40384049e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 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 tolernace 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-MtMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MtMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MtMt.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 4.27832553e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.70444923e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.21088767e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.78616032e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.42007081e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.10431820e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.83158530e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.59585670e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.39177610e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.21503308e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.06173896e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MtMt.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 6.18457785e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 5.31788872e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 4.57356884e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 3.93755815e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 3.39846947e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.92855786e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 2.53628970e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 2.18802892e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.89878113e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.64493673e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.42509546e+01) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 1.24191953e+01) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 1.07449813e+01) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 9.39716592e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 8.16129340e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 7.11815791e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 6.21750568e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 5.42994122e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 4.73976876e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 4.15886538e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 3.63956550e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 3.17854076e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 2.81060823e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 2.44774687e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 2.16241492e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.89885145e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.67101865e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.47405352e+00) ==> Suspected discontinuity encountered at r=1.59000073e+00 (|T^5| = 1.29749105e+00) ==> Suspected discontinuity encountered at r=1.60000073e+00 (|T^5| = 1.14725995e+00) ==> Suspected discontinuity encountered at r=1.61000073e+00 (|T^5| = 1.00864918e+00) ----------------------------------------------------------------------------------------------------- DIMER N--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.42000429e+00 -9.74426691e+00 28 56 none Cutoff separation: 5.06030000e+00 0.00000000e+00 26 28 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 1.12887597e-02 ** NO ** 2nd-Deriv -1.56106187e-02 ** NO ** 3rd-Deriv 2.46466346e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.71000,5.06030] at 436 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 tolernace 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-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 1.08449249e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 2.51405705e+01) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 1.97027984e+01) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 1.54914373e+01) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 1.22188107e+01) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 9.66726131e+00) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 7.67150405e+00) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 6.10557661e+00) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 4.87314966e+00) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 3.90030618e+00) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 3.13013910e+00) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 2.51869588e+00) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 2.03192263e+00) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 1.64335388e+00) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 1.33235999e+00) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 1.08281330e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 6.16854047e+02) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 4.76943993e+02) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 3.70035533e+02) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 2.88052110e+02) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 2.24963555e+02) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 1.76250300e+02) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 1.38512728e+02) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 1.09183443e+02) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 8.63175125e+01) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 6.84360903e+01) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 5.44106517e+01) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 4.33777762e+01) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 3.46741704e+01) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 2.77890358e+01) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 2.23276412e+01) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 1.79841254e+01) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 1.45206974e+01) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 1.17520615e+01) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 9.53336674e+00) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 7.75105957e+00) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 6.31593351e+00) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 5.15768143e+00) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 4.22077373e+00) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 3.46122272e+00) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 2.84413166e+00) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 2.34170278e+00) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 1.93179138e+00) ==> Suspected discontinuity encountered at r=1.00000215e+00 (|T^5| = 1.59667146e+00) ==> Suspected discontinuity encountered at r=1.01000215e+00 (|T^5| = 1.32215536e+00) ==> Suspected discontinuity encountered at r=1.02000215e+00 (|T^5| = 1.09683918e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 1.59764299e+04) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 1.21869367e+04) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 9.32969058e+03) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 7.16778351e+03) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 5.52545667e+03) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 4.27399826e+03) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 3.31649797e+03) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 2.58185235e+03) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 2.01607490e+03) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 1.57909375e+03) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 1.24044131e+03) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 9.77238818e+02) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 7.72028913e+02) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 6.11609342e+02) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 4.85788197e+02) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 3.86893980e+02) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 3.08904254e+02) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 2.47245083e+02) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 1.98393668e+02) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 1.59566091e+02) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 1.28635813e+02) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 1.03945386e+02) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 8.41755334e+01) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 6.83161947e+01) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 5.55705418e+01) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 4.52858752e+01) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 3.69935616e+01) ==> Suspected discontinuity encountered at r=1.00000215e+00 (|T^5| = 3.02692524e+01) ==> Suspected discontinuity encountered at r=1.01000215e+00 (|T^5| = 2.48234370e+01) ==> Suspected discontinuity encountered at r=1.02000215e+00 (|T^5| = 2.03950176e+01) ==> Suspected discontinuity encountered at r=1.03000215e+00 (|T^5| = 1.67856493e+01) ==> Suspected discontinuity encountered at r=1.04000215e+00 (|T^5| = 1.38453074e+01) ==> Suspected discontinuity encountered at r=1.05000215e+00 (|T^5| = 1.14363912e+01) ==> Suspected discontinuity encountered at r=1.06000215e+00 (|T^5| = 9.46691365e+00) ==> Suspected discontinuity encountered at r=1.07000215e+00 (|T^5| = 7.84824405e+00) ==> Suspected discontinuity encountered at r=1.08000215e+00 (|T^5| = 6.51814525e+00) ==> Suspected discontinuity encountered at r=1.09000215e+00 (|T^5| = 5.42323232e+00) ==> Suspected discontinuity encountered at r=1.10000215e+00 (|T^5| = 4.51873478e+00) ==> Suspected discontinuity encountered at r=1.11000215e+00 (|T^5| = 3.77157593e+00) ==> Suspected discontinuity encountered at r=1.12000215e+00 (|T^5| = 3.15329692e+00) ==> Suspected discontinuity encountered at r=1.13000215e+00 (|T^5| = 2.64001689e+00) ==> Suspected discontinuity encountered at r=1.14000215e+00 (|T^5| = 2.21379447e+00) ==> Suspected discontinuity encountered at r=1.15000215e+00 (|T^5| = 1.85969859e+00) ==> Suspected discontinuity encountered at r=1.16000215e+00 (|T^5| = 1.56346811e+00) ==> Suspected discontinuity encountered at r=1.17000215e+00 (|T^5| = 1.31775967e+00) ==> Suspected discontinuity encountered at r=1.18000215e+00 (|T^5| = 1.11075891e+00) ==> Suspected discontinuity encountered at r=5.03000215e+00 (|T^5| = 6.82820694e+01) ----------------------------------------------------------------------------------------------------- DIMER Na--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31999580e+00 -7.36025691e-01 33 66 none Cutoff separation: 1.18311000e+01 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 3.64699762e-04 ** NO ** 2nd-Deriv -2.15696084e-04 ** NO ** 3rd-Deriv 1.45697612e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83110] at 1018 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 tolernace 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-NaNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NaNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NaNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NaNa.dat") ==> Suspected discontinuity encountered at r=1.67999790e+00 (|T^5| = 1.97495492e+00) ==> Suspected discontinuity encountered at r=1.68999790e+00 (|T^5| = 1.75854744e+00) ==> Suspected discontinuity encountered at r=1.69999790e+00 (|T^5| = 1.55606220e+00) ==> Suspected discontinuity encountered at r=1.70999790e+00 (|T^5| = 1.40788971e+00) ==> Suspected discontinuity encountered at r=1.71999790e+00 (|T^5| = 1.21196536e+00) ==> Suspected discontinuity encountered at r=1.72999790e+00 (|T^5| = 1.10776056e+00) ==> Suspected discontinuity encountered at r=1.17999979e+01 (|T^5| = 2.90020268e+00) ----------------------------------------------------------------------------------------------------- DIMER Nb--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -5.27304677e+00 33 66 none Cutoff separation: 1.16886000e+01 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 2.64461524e-03 ** NO ** 2nd-Deriv -1.58313575e-03 ** NO ** 3rd-Deriv 1.08262897e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68860] at 1005 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 tolernace 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-NbNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NbNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NbNb.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 1.36147234e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 1.21498003e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 1.08499504e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NbNb.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 1.55602013e+01) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 1.37961864e+01) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 1.22063748e+01) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 1.09047451e+01) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 9.61853743e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 8.80521698e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 7.35414825e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 6.99597903e+00) ==> Suspected discontinuity encountered at r=1.74000124e+00 (|T^5| = 6.04095524e+00) ==> Suspected discontinuity encountered at r=1.75000124e+00 (|T^5| = 5.40197104e+00) ==> Suspected discontinuity encountered at r=1.76000124e+00 (|T^5| = 4.87949785e+00) ==> Suspected discontinuity encountered at r=1.77000124e+00 (|T^5| = 4.27723725e+00) ==> Suspected discontinuity encountered at r=1.78000124e+00 (|T^5| = 3.90692868e+00) ==> Suspected discontinuity encountered at r=1.79000124e+00 (|T^5| = 3.40969132e+00) ==> Suspected discontinuity encountered at r=1.80000124e+00 (|T^5| = 3.12776209e+00) ==> Suspected discontinuity encountered at r=1.81000124e+00 (|T^5| = 2.74506529e+00) ==> Suspected discontinuity encountered at r=1.82000124e+00 (|T^5| = 2.47826770e+00) ==> Suspected discontinuity encountered at r=1.83000124e+00 (|T^5| = 2.23624184e+00) ==> Suspected discontinuity encountered at r=1.84000124e+00 (|T^5| = 1.97870614e+00) ==> Suspected discontinuity encountered at r=1.85000124e+00 (|T^5| = 1.79519899e+00) ==> Suspected discontinuity encountered at r=1.86000124e+00 (|T^5| = 1.60622857e+00) ==> Suspected discontinuity encountered at r=1.87000124e+00 (|T^5| = 1.44462209e+00) ==> Suspected discontinuity encountered at r=1.88000124e+00 (|T^5| = 1.28353407e+00) ==> Suspected discontinuity encountered at r=1.89000124e+00 (|T^5| = 1.19291584e+00) ==> Suspected discontinuity encountered at r=1.90000124e+00 (|T^5| = 1.02411832e+00) ----------------------------------------------------------------------------------------------------- DIMER Nd--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -8.18804820e-01 34 69 none Cutoff separation: 1.43257000e+01 -2.39450387e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.39450387e-14 yes 1st-Deriv 3.35055709e-04 ** NO ** 2nd-Deriv -1.63650495e-04 ** NO ** 3rd-Deriv 9.13262688e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32570] at 1232 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 tolernace 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-NdNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NdNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NdNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NdNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ne--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.15999718e+00 -3.64353930e-03 26 52 none Cutoff separation: 4.13377000e+00 -1.51892252e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51892252e-14 yes 1st-Deriv 5.16694987e-06 ** NO ** 2nd-Deriv -8.74589161e-06 ** NO ** 3rd-Deriv 1.69142226e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.58000,4.13377] at 356 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 tolernace 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-NeNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NeNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NeNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NeNe.dat") ==> Suspected discontinuity encountered at r=5.99998589e-01 (|T^5| = 2.60808535e+01) ==> Suspected discontinuity encountered at r=6.09998589e-01 (|T^5| = 1.87740197e+01) ==> Suspected discontinuity encountered at r=6.19998589e-01 (|T^5| = 1.35863823e+01) ==> Suspected discontinuity encountered at r=6.29998589e-01 (|T^5| = 9.88291972e+00) ==> Suspected discontinuity encountered at r=6.39998589e-01 (|T^5| = 7.22493596e+00) ==> Suspected discontinuity encountered at r=6.49998589e-01 (|T^5| = 5.30737192e+00) ==> Suspected discontinuity encountered at r=6.59998589e-01 (|T^5| = 3.91705943e+00) ==> Suspected discontinuity encountered at r=6.69998589e-01 (|T^5| = 2.90410780e+00) ==> Suspected discontinuity encountered at r=6.79998589e-01 (|T^5| = 2.16262016e+00) ==> Suspected discontinuity encountered at r=6.89998589e-01 (|T^5| = 1.61734371e+00) ==> Suspected discontinuity encountered at r=6.99998589e-01 (|T^5| = 1.21460444e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -2.07369342e+00 32 64 none Cutoff separation: 8.83771999e+00 -1.07624478e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07624478e-11 yes 1st-Deriv 1.37552256e-03 ** NO ** 2nd-Deriv -1.08903949e-03 ** NO ** 3rd-Deriv 9.85139300e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 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 tolernace 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-NiNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiNi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 3.46481374e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 2.98298861e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 2.57121974e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 2.21877902e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 1.91687514e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.65785968e+00) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 1.43544473e+00) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.24419406e+00) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.07959355e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiNi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 5.20998707e+01) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 4.44732260e+01) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 3.80638299e+01) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 3.25715427e+01) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 2.79343793e+01) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 2.39795336e+01) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 2.05940265e+01) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.77245579e+01) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.52740482e+01) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.31441108e+01) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 1.13719913e+01) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 9.81433222e+00) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 8.48653555e+00) ==> Suspected discontinuity encountered at r=1.39000066e+00 (|T^5| = 7.35147244e+00) ==> Suspected discontinuity encountered at r=1.40000066e+00 (|T^5| = 6.37789821e+00) ==> Suspected discontinuity encountered at r=1.41000066e+00 (|T^5| = 5.52440154e+00) ==> Suspected discontinuity encountered at r=1.42000066e+00 (|T^5| = 4.80267562e+00) ==> Suspected discontinuity encountered at r=1.43000066e+00 (|T^5| = 4.17742577e+00) ==> Suspected discontinuity encountered at r=1.44000066e+00 (|T^5| = 3.62963594e+00) ==> Suspected discontinuity encountered at r=1.45000066e+00 (|T^5| = 3.16619821e+00) ==> Suspected discontinuity encountered at r=1.46000066e+00 (|T^5| = 2.76092748e+00) ==> Suspected discontinuity encountered at r=1.47000066e+00 (|T^5| = 2.40486161e+00) ==> Suspected discontinuity encountered at r=1.48000066e+00 (|T^5| = 2.10606127e+00) ==> Suspected discontinuity encountered at r=1.49000066e+00 (|T^5| = 1.83538601e+00) ==> Suspected discontinuity encountered at r=1.50000066e+00 (|T^5| = 1.61381209e+00) ==> Suspected discontinuity encountered at r=1.51000066e+00 (|T^5| = 1.40527809e+00) ==> Suspected discontinuity encountered at r=1.52000066e+00 (|T^5| = 1.23813980e+00) ==> Suspected discontinuity encountered at r=1.53000066e+00 (|T^5| = 1.08186579e+00) ----------------------------------------------------------------------------------------------------- DIMER No--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51999608e+00 -1.17244523e-01 33 66 none Cutoff separation: 1.25439000e+01 -1.59996121e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.59996121e-14 yes 1st-Deriv 5.47912128e-05 ** NO ** 2nd-Deriv -3.05628946e-05 ** NO ** 3rd-Deriv 1.94785291e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54390] at 1079 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 tolernace 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-NoNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NoNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NoNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NoNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Np--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000547e+00 -2.91435789e+00 35 70 none Cutoff separation: 1.35417000e+01 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 1.26162166e-03 ** NO ** 2nd-Deriv -6.51897361e-04 ** NO ** 3rd-Deriv 3.84731204e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 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 tolernace 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-NpNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NpNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NpNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NpNp.dat") ==> Suspected discontinuity encountered at r=1.92000274e+00 (|T^5| = 2.78132401e+00) ==> Suspected discontinuity encountered at r=1.93000274e+00 (|T^5| = 2.45550645e+00) ==> Suspected discontinuity encountered at r=1.94000274e+00 (|T^5| = 2.25802024e+00) ==> Suspected discontinuity encountered at r=1.95000274e+00 (|T^5| = 2.02226523e+00) ==> Suspected discontinuity encountered at r=1.96000274e+00 (|T^5| = 1.82151400e+00) ==> Suspected discontinuity encountered at r=1.97000274e+00 (|T^5| = 1.65556399e+00) ==> Suspected discontinuity encountered at r=1.98000274e+00 (|T^5| = 1.48349599e+00) ==> Suspected discontinuity encountered at r=1.99000274e+00 (|T^5| = 1.36016188e+00) ==> Suspected discontinuity encountered at r=2.00000274e+00 (|T^5| = 1.20545238e+00) ==> Suspected discontinuity encountered at r=2.01000274e+00 (|T^5| = 1.12461597e+00) ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 1.33995312e+01) ----------------------------------------------------------------------------------------------------- DIMER O--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.32000414e+00 -5.12146484e+00 28 56 none Cutoff separation: 4.70394999e+00 -4.49673233e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -4.49673233e-11 yes 1st-Deriv 6.38264146e-03 ** NO ** 2nd-Deriv -9.49410214e-03 ** NO ** 3rd-Deriv 1.61356113e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.66000,4.70395] at 405 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 tolernace 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-OO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 1.95909337e+01) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 1.50838320e+01) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 1.16571010e+01) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 9.04160338e+00) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 7.03772013e+00) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 5.49677058e+00) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 4.30756119e+00) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 3.38660304e+00) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 2.67096639e+00) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 2.11303941e+00) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 1.67666747e+00) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 1.33429814e+00) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 1.06486143e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 5.15888114e+02) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 3.91486523e+02) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 2.98258205e+02) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 2.28104519e+02) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 1.75103291e+02) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 1.34905259e+02) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 1.04302450e+02) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 8.09189025e+01) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 6.29876801e+01) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 4.91895736e+01) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 3.85359410e+01) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 3.02829815e+01) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 2.38691763e+01) ==> Suspected discontinuity encountered at r=8.10002071e-01 (|T^5| = 1.88690212e+01) ==> Suspected discontinuity encountered at r=8.20002071e-01 (|T^5| = 1.49590137e+01) ==> Suspected discontinuity encountered at r=8.30002071e-01 (|T^5| = 1.18923512e+01) ==> Suspected discontinuity encountered at r=8.40002071e-01 (|T^5| = 9.48013746e+00) ==> Suspected discontinuity encountered at r=8.50002071e-01 (|T^5| = 7.57729955e+00) ==> Suspected discontinuity encountered at r=8.60002071e-01 (|T^5| = 6.07212922e+00) ==> Suspected discontinuity encountered at r=8.70002071e-01 (|T^5| = 4.87828457e+00) ==> Suspected discontinuity encountered at r=8.80002071e-01 (|T^5| = 3.92886380e+00) ==> Suspected discontinuity encountered at r=8.90002071e-01 (|T^5| = 3.17187922e+00) ==> Suspected discontinuity encountered at r=9.00002071e-01 (|T^5| = 2.56679922e+00) ==> Suspected discontinuity encountered at r=9.10002071e-01 (|T^5| = 2.08194316e+00) ==> Suspected discontinuity encountered at r=9.20002071e-01 (|T^5| = 1.69249133e+00) ==> Suspected discontinuity encountered at r=9.30002071e-01 (|T^5| = 1.37892956e+00) ==> Suspected discontinuity encountered at r=9.40002071e-01 (|T^5| = 1.12588528e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 1.43405368e+04) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 1.07254377e+04) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 8.05526607e+03) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 6.07432480e+03) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 4.59854992e+03) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 3.49461087e+03) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 2.66562418e+03) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 2.04060925e+03) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 1.56768187e+03) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 1.20846496e+03) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 9.34690871e+02) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 7.25293453e+02) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 5.64583172e+02) ==> Suspected discontinuity encountered at r=8.10002071e-01 (|T^5| = 4.40856539e+02) ==> Suspected discontinuity encountered at r=8.20002071e-01 (|T^5| = 3.45279761e+02) ==> Suspected discontinuity encountered at r=8.30002071e-01 (|T^5| = 2.71209366e+02) ==> Suspected discontinuity encountered at r=8.40002071e-01 (|T^5| = 2.13662265e+02) ==> Suspected discontinuity encountered at r=8.50002071e-01 (|T^5| = 1.68775854e+02) ==> Suspected discontinuity encountered at r=8.60002071e-01 (|T^5| = 1.33702225e+02) ==> Suspected discontinuity encountered at r=8.70002071e-01 (|T^5| = 1.06189502e+02) ==> Suspected discontinuity encountered at r=8.80002071e-01 (|T^5| = 8.45635616e+01) ==> Suspected discontinuity encountered at r=8.90002071e-01 (|T^5| = 6.75120642e+01) ==> Suspected discontinuity encountered at r=9.00002071e-01 (|T^5| = 5.40351019e+01) ==> Suspected discontinuity encountered at r=9.10002071e-01 (|T^5| = 4.33523700e+01) ==> Suspected discontinuity encountered at r=9.20002071e-01 (|T^5| = 3.48646485e+01) ==> Suspected discontinuity encountered at r=9.30002071e-01 (|T^5| = 2.81050547e+01) ==> Suspected discontinuity encountered at r=9.40002071e-01 (|T^5| = 2.27072102e+01) ==> Suspected discontinuity encountered at r=9.50002071e-01 (|T^5| = 1.83873523e+01) ==> Suspected discontinuity encountered at r=9.60002071e-01 (|T^5| = 1.49203766e+01) ==> Suspected discontinuity encountered at r=9.70002071e-01 (|T^5| = 1.21364800e+01) ==> Suspected discontinuity encountered at r=9.80002071e-01 (|T^5| = 9.88778981e+00) ==> Suspected discontinuity encountered at r=9.90002071e-01 (|T^5| = 8.07685660e+00) ==> Suspected discontinuity encountered at r=1.00000207e+00 (|T^5| = 6.60820097e+00) ==> Suspected discontinuity encountered at r=1.01000207e+00 (|T^5| = 5.41770079e+00) ==> Suspected discontinuity encountered at r=1.02000207e+00 (|T^5| = 4.45077301e+00) ==> Suspected discontinuity encountered at r=1.03000207e+00 (|T^5| = 3.66306674e+00) ==> Suspected discontinuity encountered at r=1.04000207e+00 (|T^5| = 3.02006763e+00) ==> Suspected discontinuity encountered at r=1.05000207e+00 (|T^5| = 2.49476282e+00) ==> Suspected discontinuity encountered at r=1.06000207e+00 (|T^5| = 2.06451479e+00) ==> Suspected discontinuity encountered at r=1.07000207e+00 (|T^5| = 1.71117464e+00) ==> Suspected discontinuity encountered at r=1.08000207e+00 (|T^5| = 1.42104698e+00) ==> Suspected discontinuity encountered at r=1.09000207e+00 (|T^5| = 1.18187178e+00) ----------------------------------------------------------------------------------------------------- DIMER Os--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -4.25836849e+00 34 68 none Cutoff separation: 1.02632000e+01 -1.72084456e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.72084456e-11 yes 1st-Deriv 2.43228069e-03 ** NO ** 2nd-Deriv -1.65823872e-03 ** NO ** 3rd-Deriv 1.29169065e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26320] at 883 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 tolernace 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-OsOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-OsOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-OsOs.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 2.62869071e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.30964361e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 2.03131640e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.78789681e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.57509324e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.38871322e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.22543649e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.08224200e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-OsOs.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 3.41634313e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.97102435e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 2.60738468e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 2.26696809e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.99498520e+01) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.74189690e+01) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.52678009e+01) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.34021868e+01) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 1.17835047e+01) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 1.03470519e+01) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 9.09322617e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 8.01074485e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 7.06206390e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 6.22676447e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 5.48019731e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 4.86331346e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 4.27475879e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 3.80030729e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 3.35106711e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 2.96753825e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 2.64297149e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 2.33365989e+00) ==> Suspected discontinuity encountered at r=1.68000095e+00 (|T^5| = 2.07355545e+00) ==> Suspected discontinuity encountered at r=1.69000095e+00 (|T^5| = 1.83987133e+00) ==> Suspected discontinuity encountered at r=1.70000095e+00 (|T^5| = 1.63592406e+00) ==> Suspected discontinuity encountered at r=1.71000095e+00 (|T^5| = 1.48790441e+00) ==> Suspected discontinuity encountered at r=1.72000095e+00 (|T^5| = 1.25647233e+00) ==> Suspected discontinuity encountered at r=1.73000095e+00 (|T^5| = 1.16920907e+00) ==> Suspected discontinuity encountered at r=1.74000095e+00 (|T^5| = 1.03537476e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 2.31630648e+01) ----------------------------------------------------------------------------------------------------- DIMER P--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13999634e+00 -5.02558864e+00 31 62 none Cutoff separation: 7.62609000e+00 -1.90979376e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.90979376e-11 yes 1st-Deriv 3.86318048e-03 ** NO ** 2nd-Deriv -3.54453461e-03 ** NO ** 3rd-Deriv 3.71579336e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07000,7.62609] at 656 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 tolernace 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-PP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 1.35179223e+00) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 1.14752846e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 2.22454400e+01) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 1.87132931e+01) ==> Suspected discontinuity encountered at r=1.10999817e+00 (|T^5| = 1.57666952e+01) ==> Suspected discontinuity encountered at r=1.11999817e+00 (|T^5| = 1.33042358e+01) ==> Suspected discontinuity encountered at r=1.12999817e+00 (|T^5| = 1.12432769e+01) ==> Suspected discontinuity encountered at r=1.13999817e+00 (|T^5| = 9.51571504e+00) ==> Suspected discontinuity encountered at r=1.14999817e+00 (|T^5| = 8.06509433e+00) ==> Suspected discontinuity encountered at r=1.15999817e+00 (|T^5| = 6.84553318e+00) ==> Suspected discontinuity encountered at r=1.16999817e+00 (|T^5| = 5.81840322e+00) ==> Suspected discontinuity encountered at r=1.17999817e+00 (|T^5| = 4.95225504e+00) ==> Suspected discontinuity encountered at r=1.18999817e+00 (|T^5| = 4.22074163e+00) ==> Suspected discontinuity encountered at r=1.19999817e+00 (|T^5| = 3.60205361e+00) ==> Suspected discontinuity encountered at r=1.20999817e+00 (|T^5| = 3.07809144e+00) ==> Suspected discontinuity encountered at r=1.21999817e+00 (|T^5| = 2.63372052e+00) ==> Suspected discontinuity encountered at r=1.22999817e+00 (|T^5| = 2.25636586e+00) ==> Suspected discontinuity encountered at r=1.23999817e+00 (|T^5| = 1.93546399e+00) ==> Suspected discontinuity encountered at r=1.24999817e+00 (|T^5| = 1.66226149e+00) ==> Suspected discontinuity encountered at r=1.25999817e+00 (|T^5| = 1.42931799e+00) ==> Suspected discontinuity encountered at r=1.26999817e+00 (|T^5| = 1.23049396e+00) ==> Suspected discontinuity encountered at r=1.27999817e+00 (|T^5| = 1.06055215e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 3.86397710e+02) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 3.22113188e+02) ==> Suspected discontinuity encountered at r=1.10999817e+00 (|T^5| = 2.68930831e+02) ==> Suspected discontinuity encountered at r=1.11999817e+00 (|T^5| = 2.24899849e+02) ==> Suspected discontinuity encountered at r=1.12999817e+00 (|T^5| = 1.88451819e+02) ==> Suspected discontinuity encountered at r=1.13999817e+00 (|T^5| = 1.58037204e+02) ==> Suspected discontinuity encountered at r=1.14999817e+00 (|T^5| = 1.32809240e+02) ==> Suspected discontinuity encountered at r=1.15999817e+00 (|T^5| = 1.11788726e+02) ==> Suspected discontinuity encountered at r=1.16999817e+00 (|T^5| = 9.41550588e+01) ==> Suspected discontinuity encountered at r=1.17999817e+00 (|T^5| = 7.95143766e+01) ==> Suspected discontinuity encountered at r=1.18999817e+00 (|T^5| = 6.71599350e+01) ==> Suspected discontinuity encountered at r=1.19999817e+00 (|T^5| = 5.68697219e+01) ==> Suspected discontinuity encountered at r=1.20999817e+00 (|T^5| = 4.81857841e+01) ==> Suspected discontinuity encountered at r=1.21999817e+00 (|T^5| = 4.09045714e+01) ==> Suspected discontinuity encountered at r=1.22999817e+00 (|T^5| = 3.47404790e+01) ==> Suspected discontinuity encountered at r=1.23999817e+00 (|T^5| = 2.95743869e+01) ==> Suspected discontinuity encountered at r=1.24999817e+00 (|T^5| = 2.52064712e+01) ==> Suspected discontinuity encountered at r=1.25999817e+00 (|T^5| = 2.14809929e+01) ==> Suspected discontinuity encountered at r=1.26999817e+00 (|T^5| = 1.83699306e+01) ==> Suspected discontinuity encountered at r=1.27999817e+00 (|T^5| = 1.56952171e+01) ==> Suspected discontinuity encountered at r=1.28999817e+00 (|T^5| = 1.34448078e+01) ==> Suspected discontinuity encountered at r=1.29999817e+00 (|T^5| = 1.15267206e+01) ==> Suspected discontinuity encountered at r=1.30999817e+00 (|T^5| = 9.89014310e+00) ==> Suspected discontinuity encountered at r=1.31999817e+00 (|T^5| = 8.50400190e+00) ==> Suspected discontinuity encountered at r=1.32999817e+00 (|T^5| = 7.30469620e+00) ==> Suspected discontinuity encountered at r=1.33999817e+00 (|T^5| = 6.30264591e+00) ==> Suspected discontinuity encountered at r=1.34999817e+00 (|T^5| = 5.42712923e+00) ==> Suspected discontinuity encountered at r=1.35999817e+00 (|T^5| = 4.68497579e+00) ==> Suspected discontinuity encountered at r=1.36999817e+00 (|T^5| = 4.04990856e+00) ==> Suspected discontinuity encountered at r=1.37999817e+00 (|T^5| = 3.50063728e+00) ==> Suspected discontinuity encountered at r=1.38999817e+00 (|T^5| = 3.03173343e+00) ==> Suspected discontinuity encountered at r=1.39999817e+00 (|T^5| = 2.62974307e+00) ==> Suspected discontinuity encountered at r=1.40999817e+00 (|T^5| = 2.27795213e+00) ==> Suspected discontinuity encountered at r=1.41999817e+00 (|T^5| = 1.98051037e+00) ==> Suspected discontinuity encountered at r=1.42999817e+00 (|T^5| = 1.72150344e+00) ==> Suspected discontinuity encountered at r=1.43999817e+00 (|T^5| = 1.49809852e+00) ==> Suspected discontinuity encountered at r=1.44999817e+00 (|T^5| = 1.30375340e+00) ==> Suspected discontinuity encountered at r=1.45999817e+00 (|T^5| = 1.13791933e+00) ----------------------------------------------------------------------------------------------------- DIMER Pa--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.99999453e+00 -1.16837219e+00 34 68 none Cutoff separation: 1.42544000e+01 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 4.80494353e-04 ** NO ** 2nd-Deriv -2.35862841e-04 ** NO ** 3rd-Deriv 1.32248493e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00000,14.25440] at 1226 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 tolernace 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-PaPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PaPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PaPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PaPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Pb--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91999522e+00 -8.58149359e-01 34 68 none Cutoff separation: 1.04057000e+01 -3.78060712e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.78060712e-12 yes 1st-Deriv 4.83448232e-04 ** NO ** 2nd-Deriv -3.25083425e-04 ** NO ** 3rd-Deriv 2.49757056e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 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 tolernace 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-PbPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbPb.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 6.19281941e+00) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 5.40291885e+00) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 4.74165845e+00) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 4.13019387e+00) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 3.64219534e+00) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 3.19098567e+00) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 2.79242254e+00) ==> Suspected discontinuity encountered at r=1.54999761e+00 (|T^5| = 2.46380925e+00) ==> Suspected discontinuity encountered at r=1.55999761e+00 (|T^5| = 2.16300935e+00) ==> Suspected discontinuity encountered at r=1.56999761e+00 (|T^5| = 1.90867808e+00) ==> Suspected discontinuity encountered at r=1.57999761e+00 (|T^5| = 1.67388325e+00) ==> Suspected discontinuity encountered at r=1.58999761e+00 (|T^5| = 1.48167127e+00) ==> Suspected discontinuity encountered at r=1.59999761e+00 (|T^5| = 1.30913856e+00) ==> Suspected discontinuity encountered at r=1.60999761e+00 (|T^5| = 1.14760516e+00) ==> Suspected discontinuity encountered at r=1.61999761e+00 (|T^5| = 1.02442187e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.36963148e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 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 8.10469740e-04 ** NO ** 2nd-Deriv -5.72427523e-04 ** NO ** 3rd-Deriv 4.61921466e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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-PdPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdPd.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.07048148e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPd.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.43899360e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.24770425e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.08793530e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 9.44487775e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 8.23293979e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 7.17549168e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 6.27856332e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 5.45897471e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 4.79365506e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.17881470e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 3.67849385e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.20673118e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 2.82555345e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.47364282e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.17908215e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 1.91643229e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.68203067e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.48840373e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.30770452e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.15637766e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.02069799e+00) ----------------------------------------------------------------------------------------------------- DIMER Pm--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.98000348e+00 -3.23817537e+00 34 68 none Cutoff separation: 1.41831000e+01 -8.44428520e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.44428520e-12 yes 1st-Deriv 1.33843191e-03 ** NO ** 2nd-Deriv -6.60299948e-04 ** NO ** 3rd-Deriv 3.72189687e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.99000,14.18310] at 1220 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 tolernace 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-PmPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PmPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PmPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PmPm.dat") ==> Suspected discontinuity encountered at r=2.01000174e+00 (|T^5| = 2.08901070e+00) ==> Suspected discontinuity encountered at r=2.02000174e+00 (|T^5| = 1.91361763e+00) ==> Suspected discontinuity encountered at r=2.03000174e+00 (|T^5| = 1.85851468e+00) ==> Suspected discontinuity encountered at r=2.04000174e+00 (|T^5| = 1.46346114e+00) ==> Suspected discontinuity encountered at r=2.05000174e+00 (|T^5| = 1.57003390e+00) ==> Suspected discontinuity encountered at r=2.06000174e+00 (|T^5| = 1.17858549e+00) ==> Suspected discontinuity encountered at r=2.07000174e+00 (|T^5| = 1.30769977e+00) ==> Suspected discontinuity encountered at r=2.08000174e+00 (|T^5| = 1.02722578e+00) ==> Suspected discontinuity encountered at r=1.41500017e+01 (|T^5| = 1.66988253e+01) ----------------------------------------------------------------------------------------------------- DIMER Po--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -1.89767543e+00 34 68 none Cutoff separation: 9.97807000e+00 0.00000000e+00 27 29 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 1.11491357e-03 ** NO ** 2nd-Deriv -7.81878694e-04 ** NO ** 3rd-Deriv 6.26154395e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97807] at 858 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 tolernace 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-PoPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PoPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PoPo.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.41388197e+00) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.23787716e+00) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.08473402e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PoPo.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.88860594e+01) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.63987897e+01) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.42673466e+01) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 1.24411384e+01) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 1.08306072e+01) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 9.47103507e+00) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 8.25879874e+00) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 7.22746631e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 6.31894768e+00) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 5.54536047e+00) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 4.84960220e+00) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 4.26345649e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 3.73624164e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 3.29249128e+00) ==> Suspected discontinuity encountered at r=1.56000201e+00 (|T^5| = 2.88688864e+00) ==> Suspected discontinuity encountered at r=1.57000201e+00 (|T^5| = 2.54817579e+00) ==> Suspected discontinuity encountered at r=1.58000201e+00 (|T^5| = 2.24557525e+00) ==> Suspected discontinuity encountered at r=1.59000201e+00 (|T^5| = 1.96962007e+00) ==> Suspected discontinuity encountered at r=1.60000201e+00 (|T^5| = 1.75329774e+00) ==> Suspected discontinuity encountered at r=1.61000201e+00 (|T^5| = 1.53728072e+00) ==> Suspected discontinuity encountered at r=1.62000201e+00 (|T^5| = 1.36088132e+00) ==> Suspected discontinuity encountered at r=1.63000201e+00 (|T^5| = 1.20614803e+00) ==> Suspected discontinuity encountered at r=1.64000201e+00 (|T^5| = 1.06586557e+00) ----------------------------------------------------------------------------------------------------- DIMER Pr--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06000135e+00 -1.29819131e+00 34 68 none Cutoff separation: 1.44682000e+01 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 5.26002175e-04 ** NO ** 2nd-Deriv -2.54385474e-04 ** NO ** 3rd-Deriv 1.40531083e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03000,14.46820] at 1244 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 tolernace 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-PrPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PrPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PrPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PrPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Pt--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999494e+00 -3.13703428e+00 32 64 none Cutoff separation: 9.69297999e+00 -1.38447686e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.38447686e-11 yes 1st-Deriv 1.89722996e-03 ** NO ** 2nd-Deriv -1.36955289e-03 ** NO ** 3rd-Deriv 1.12957676e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 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 tolernace 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-PtPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.83585511e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.47334932e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.15922258e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.88682376e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.65037394e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.44489604e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.26615002e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.11055518e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 3.89425806e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 3.36910361e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.92324822e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 2.53633272e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 2.19945636e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.91819801e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.66303406e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.45269537e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 1.26573890e+01) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 1.10387903e+01) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 9.63933100e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 8.44937777e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 7.36817551e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 6.47662479e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 5.65004756e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 4.99184027e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 4.34859787e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 3.85191763e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 3.36336167e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 2.97915627e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 2.61188871e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 2.31532964e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 2.03073322e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.79845722e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.59350426e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.40342830e+00) ==> Suspected discontinuity encountered at r=1.63999747e+00 (|T^5| = 1.24599983e+00) ==> Suspected discontinuity encountered at r=1.64999747e+00 (|T^5| = 1.09758614e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 2.30919264e+01) ----------------------------------------------------------------------------------------------------- DIMER Pu--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -4.68551886e-01 35 70 none Cutoff separation: 1.33278000e+01 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 2.06096392e-04 ** NO ** 2nd-Deriv -1.08201118e-04 ** NO ** 3rd-Deriv 6.48877164e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 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 tolernace 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-PuPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PuPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PuPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PuPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ra--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.41999738e+00 -1.70833050e+00 34 68 none Cutoff separation: 1.57511000e+01 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 6.35800682e-04 ** NO ** 2nd-Deriv -2.82444125e-04 ** NO ** 3rd-Deriv 1.43306205e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.21000,15.75110] at 1355 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 tolernace 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-RaRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RaRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RaRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RaRa.dat") ==> Suspected discontinuity encountered at r=1.57199987e+01 (|T^5| = 3.75052893e+00) ----------------------------------------------------------------------------------------------------- DIMER Rb--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.39999510e+00 -4.67807822e-01 34 68 none Cutoff separation: 1.56798000e+01 -1.18508458e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.18508458e-12 yes 1st-Deriv 1.74900224e-04 ** NO ** 2nd-Deriv -7.80487574e-05 ** NO ** 3rd-Deriv 3.97941938e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.20000,15.67980] at 1348 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 tolernace 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-RbRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RbRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RbRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RbRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Re--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999537e+00 -4.43437653e+00 34 68 none Cutoff separation: 1.07621000e+01 0.00000000e+00 27 29 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 2.41537261e-03 ** NO ** 2nd-Deriv -1.57055864e-03 ** NO ** 3rd-Deriv 1.16592206e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76210] at 926 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 tolernace 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-ReRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ReRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ReRe.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.99252887e+00) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 1.76115282e+00) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 1.55787651e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 1.37907288e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 1.22184429e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 1.08327701e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ReRe.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 2.46937008e+01) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 2.17104483e+01) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 1.89840736e+01) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 1.67973598e+01) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 1.47448627e+01) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 1.29658044e+01) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 1.14959570e+01) ==> Suspected discontinuity encountered at r=1.59999768e+00 (|T^5| = 1.00949341e+01) ==> Suspected discontinuity encountered at r=1.60999768e+00 (|T^5| = 8.91745474e+00) ==> Suspected discontinuity encountered at r=1.61999768e+00 (|T^5| = 7.90412180e+00) ==> Suspected discontinuity encountered at r=1.62999768e+00 (|T^5| = 6.98098061e+00) ==> Suspected discontinuity encountered at r=1.63999768e+00 (|T^5| = 6.17643436e+00) ==> Suspected discontinuity encountered at r=1.64999768e+00 (|T^5| = 5.46281076e+00) ==> Suspected discontinuity encountered at r=1.65999768e+00 (|T^5| = 4.87106883e+00) ==> Suspected discontinuity encountered at r=1.66999768e+00 (|T^5| = 4.27353292e+00) ==> Suspected discontinuity encountered at r=1.67999768e+00 (|T^5| = 3.85079237e+00) ==> Suspected discontinuity encountered at r=1.68999768e+00 (|T^5| = 3.36757823e+00) ==> Suspected discontinuity encountered at r=1.69999768e+00 (|T^5| = 3.01536863e+00) ==> Suspected discontinuity encountered at r=1.70999768e+00 (|T^5| = 2.74185138e+00) ==> Suspected discontinuity encountered at r=1.71999768e+00 (|T^5| = 2.31485099e+00) ==> Suspected discontinuity encountered at r=1.72999768e+00 (|T^5| = 2.15074291e+00) ==> Suspected discontinuity encountered at r=1.73999768e+00 (|T^5| = 1.90775744e+00) ==> Suspected discontinuity encountered at r=1.74999768e+00 (|T^5| = 1.67847022e+00) ==> Suspected discontinuity encountered at r=1.75999768e+00 (|T^5| = 1.51922270e+00) ==> Suspected discontinuity encountered at r=1.76999768e+00 (|T^5| = 1.34144301e+00) ==> Suspected discontinuity encountered at r=1.77999768e+00 (|T^5| = 1.21251431e+00) ==> Suspected discontinuity encountered at r=1.78999768e+00 (|T^5| = 1.06824976e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 4.07294990e+01) ----------------------------------------------------------------------------------------------------- DIMER Rf--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -3.02182087e+00 33 66 none Cutoff separation: 1.11897000e+01 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 1.58310165e-03 ** NO ** 2nd-Deriv -9.89990214e-04 ** NO ** 3rd-Deriv 7.06980392e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 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 tolernace 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-RfRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RfRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RfRf.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 1.04568820e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RfRf.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 1.24883946e+01) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 1.09927900e+01) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 9.70148961e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 8.60773027e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 7.57551429e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 6.72751669e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 5.94541546e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 5.29963110e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 4.65019227e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 4.18426173e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 3.66081763e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 3.30269378e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 2.94265985e+00) ==> Suspected discontinuity encountered at r=1.71999889e+00 (|T^5| = 2.56104235e+00) ==> Suspected discontinuity encountered at r=1.72999889e+00 (|T^5| = 2.31322803e+00) ==> Suspected discontinuity encountered at r=1.73999889e+00 (|T^5| = 2.08481042e+00) ==> Suspected discontinuity encountered at r=1.74999889e+00 (|T^5| = 1.82447840e+00) ==> Suspected discontinuity encountered at r=1.75999889e+00 (|T^5| = 1.65116246e+00) ==> Suspected discontinuity encountered at r=1.76999889e+00 (|T^5| = 1.47037244e+00) ==> Suspected discontinuity encountered at r=1.77999889e+00 (|T^5| = 1.29593674e+00) ==> Suspected discontinuity encountered at r=1.78999889e+00 (|T^5| = 1.18972710e+00) ==> Suspected discontinuity encountered at r=1.79999889e+00 (|T^5| = 1.03880022e+00) ----------------------------------------------------------------------------------------------------- DIMER Rg--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41999450e+00 -2.07319394e+00 33 66 none Cutoff separation: 8.62390000e+00 0.00000000e+00 27 29 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 1.40926788e-03 ** NO ** 2nd-Deriv -1.14342430e-03 ** NO ** 3rd-Deriv 1.05985911e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 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 tolernace 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-RgRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RgRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RgRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 4.07475515e+00) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 3.49540551e+00) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 3.00215106e+00) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 2.58157176e+00) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 2.22259087e+00) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 1.91573705e+00) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 1.65316472e+00) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 1.42817786e+00) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.23521689e+00) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.06947239e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RgRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 6.27661488e+01) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 5.33813873e+01) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 4.54800780e+01) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 3.88268954e+01) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 3.31290874e+01) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 2.83699730e+01) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 2.42661470e+01) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 2.08132261e+01) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.78669417e+01) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.53482088e+01) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.32035794e+01) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.13752803e+01) ==> Suspected discontinuity encountered at r=1.34999725e+00 (|T^5| = 9.80701631e+00) ==> Suspected discontinuity encountered at r=1.35999725e+00 (|T^5| = 8.45971325e+00) ==> Suspected discontinuity encountered at r=1.36999725e+00 (|T^5| = 7.31804894e+00) ==> Suspected discontinuity encountered at r=1.37999725e+00 (|T^5| = 6.32338510e+00) ==> Suspected discontinuity encountered at r=1.38999725e+00 (|T^5| = 5.47848803e+00) ==> Suspected discontinuity encountered at r=1.39999725e+00 (|T^5| = 4.74747556e+00) ==> Suspected discontinuity encountered at r=1.40999725e+00 (|T^5| = 4.11737080e+00) ==> Suspected discontinuity encountered at r=1.41999725e+00 (|T^5| = 3.58249425e+00) ==> Suspected discontinuity encountered at r=1.42999725e+00 (|T^5| = 3.10656073e+00) ==> Suspected discontinuity encountered at r=1.43999725e+00 (|T^5| = 2.70704061e+00) ==> Suspected discontinuity encountered at r=1.44999725e+00 (|T^5| = 2.36052960e+00) ==> Suspected discontinuity encountered at r=1.45999725e+00 (|T^5| = 2.05206165e+00) ==> Suspected discontinuity encountered at r=1.46999725e+00 (|T^5| = 1.79611245e+00) ==> Suspected discontinuity encountered at r=1.47999725e+00 (|T^5| = 1.56698208e+00) ==> Suspected discontinuity encountered at r=1.48999725e+00 (|T^5| = 1.36887087e+00) ==> Suspected discontinuity encountered at r=1.49999725e+00 (|T^5| = 1.19979229e+00) ==> Suspected discontinuity encountered at r=1.50999725e+00 (|T^5| = 1.04928277e+00) ----------------------------------------------------------------------------------------------------- DIMER Rh--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -2.40347114e+00 34 68 none Cutoff separation: 1.01206000e+01 -1.29324572e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.29324572e-11 yes 1st-Deriv 1.39218214e-03 ** NO ** 2nd-Deriv -9.62511541e-04 ** NO ** 3rd-Deriv 7.60315640e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 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 tolernace 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-RhRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RhRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RhRh.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.62893169e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.42877707e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.25432265e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.10213599e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RhRh.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 2.14459422e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.86623494e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.62965891e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.41965745e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.24014641e+01) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 1.08670341e+01) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 9.48459367e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 8.32028890e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 7.28831347e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 6.39980892e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 5.62143156e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 4.91849617e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 4.36997660e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 3.79842223e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 3.38349603e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 2.96009629e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 2.62725721e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 2.31068289e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 2.04399692e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 1.81282420e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 1.59791509e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 1.42055696e+00) ==> Suspected discontinuity encountered at r=1.65999868e+00 (|T^5| = 1.25449882e+00) ==> Suspected discontinuity encountered at r=1.66999868e+00 (|T^5| = 1.11508603e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 7.16273012e+00) ----------------------------------------------------------------------------------------------------- DIMER Rn--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -2.14782098e-02 34 68 none Cutoff separation: 1.06908000e+01 -2.10047230e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.10047230e-16 yes 1st-Deriv 1.17774503e-05 ** NO ** 2nd-Deriv -7.70827539e-06 ** NO ** 3rd-Deriv 5.76422954e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 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 tolernace 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-RnRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RnRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RnRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RnRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ru--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91999522e+00 -1.95980475e+00 34 68 none Cutoff separation: 1.04057000e+01 -3.36933476e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.36933476e-12 yes 1st-Deriv 1.10407836e-03 ** NO ** 2nd-Deriv -7.42411598e-04 ** NO ** 3rd-Deriv 5.70384460e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 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 tolernace 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-RuRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RuRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RuRu.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 1.10325012e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RuRu.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 1.41055686e+01) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 1.23623565e+01) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 1.07998841e+01) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 9.47676428e+00) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 8.27528324e+00) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 7.30841545e+00) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 6.37158382e+00) ==> Suspected discontinuity encountered at r=1.54999761e+00 (|T^5| = 5.63220766e+00) ==> Suspected discontinuity encountered at r=1.55999761e+00 (|T^5| = 4.93770534e+00) ==> Suspected discontinuity encountered at r=1.56999761e+00 (|T^5| = 4.35160935e+00) ==> Suspected discontinuity encountered at r=1.57999761e+00 (|T^5| = 3.82914765e+00) ==> Suspected discontinuity encountered at r=1.58999761e+00 (|T^5| = 3.38935130e+00) ==> Suspected discontinuity encountered at r=1.59999761e+00 (|T^5| = 2.97584873e+00) ==> Suspected discontinuity encountered at r=1.60999761e+00 (|T^5| = 2.63262791e+00) ==> Suspected discontinuity encountered at r=1.61999761e+00 (|T^5| = 2.33653143e+00) ==> Suspected discontinuity encountered at r=1.62999761e+00 (|T^5| = 2.04795787e+00) ==> Suspected discontinuity encountered at r=1.63999761e+00 (|T^5| = 1.83174772e+00) ==> Suspected discontinuity encountered at r=1.64999761e+00 (|T^5| = 1.60606251e+00) ==> Suspected discontinuity encountered at r=1.65999761e+00 (|T^5| = 1.43956722e+00) ==> Suspected discontinuity encountered at r=1.66999761e+00 (|T^5| = 1.26456947e+00) ==> Suspected discontinuity encountered at r=1.67999761e+00 (|T^5| = 1.12175258e+00) ==> Suspected discontinuity encountered at r=1.68999761e+00 (|T^5| = 1.01066018e+00) ----------------------------------------------------------------------------------------------------- DIMER S--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10000302e+00 -4.36500414e+00 31 62 none Cutoff separation: 7.48355000e+00 -8.51912638e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.51912638e-12 yes 1st-Deriv 3.41935257e-03 ** NO ** 2nd-Deriv -3.19707163e-03 ** NO ** 3rd-Deriv 3.41537936e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05000,7.48355] at 644 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 tolernace 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-SS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 1.30486151e+00) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.10432962e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 2.18730929e+01) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.83412503e+01) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 1.54045489e+01) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 1.29586178e+01) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.09179797e+01) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 9.21280601e+00) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 7.78563481e+00) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 6.58918968e+00) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 5.58479254e+00) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 4.74016755e+00) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 4.02894102e+00) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 3.42914367e+00) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 2.92258740e+00) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 2.49416113e+00) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 2.13134429e+00) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 1.82362858e+00) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 1.56232113e+00) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 1.34012582e+00) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.15093470e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 3.86905332e+02) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 3.21577903e+02) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 2.67567727e+02) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 2.23042048e+02) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.86225877e+02) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 1.55802871e+02) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 1.30424394e+02) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 1.09494048e+02) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 9.19541711e+01) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 7.73887898e+01) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 6.52387681e+01) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 5.50291710e+01) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 4.65259775e+01) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 3.93730858e+01) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 3.33712410e+01) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 2.83121929e+01) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 2.40758015e+01) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 2.04660478e+01) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.74514465e+01) ==> Suspected discontinuity encountered at r=1.26000151e+00 (|T^5| = 1.48877912e+01) ==> Suspected discontinuity encountered at r=1.27000151e+00 (|T^5| = 1.27046394e+01) ==> Suspected discontinuity encountered at r=1.28000151e+00 (|T^5| = 1.08777073e+01) ==> Suspected discontinuity encountered at r=1.29000151e+00 (|T^5| = 9.30669430e+00) ==> Suspected discontinuity encountered at r=1.30000151e+00 (|T^5| = 7.98057569e+00) ==> Suspected discontinuity encountered at r=1.31000151e+00 (|T^5| = 6.85081679e+00) ==> Suspected discontinuity encountered at r=1.32000151e+00 (|T^5| = 5.88265085e+00) ==> Suspected discontinuity encountered at r=1.33000151e+00 (|T^5| = 5.06403542e+00) ==> Suspected discontinuity encountered at r=1.34000151e+00 (|T^5| = 4.35986895e+00) ==> Suspected discontinuity encountered at r=1.35000151e+00 (|T^5| = 3.75851260e+00) ==> Suspected discontinuity encountered at r=1.36000151e+00 (|T^5| = 3.24380222e+00) ==> Suspected discontinuity encountered at r=1.37000151e+00 (|T^5| = 2.80482755e+00) ==> Suspected discontinuity encountered at r=1.38000151e+00 (|T^5| = 2.42322163e+00) ==> Suspected discontinuity encountered at r=1.39000151e+00 (|T^5| = 2.09863001e+00) ==> Suspected discontinuity encountered at r=1.40000151e+00 (|T^5| = 1.82028871e+00) ==> Suspected discontinuity encountered at r=1.41000151e+00 (|T^5| = 1.57834509e+00) ==> Suspected discontinuity encountered at r=1.42000151e+00 (|T^5| = 1.37026935e+00) ==> Suspected discontinuity encountered at r=1.43000151e+00 (|T^5| = 1.19257382e+00) ==> Suspected discontinuity encountered at r=1.44000151e+00 (|T^5| = 1.03565247e+00) ----------------------------------------------------------------------------------------------------- DIMER Sb--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000176e+00 -3.08526482e+00 34 68 none Cutoff separation: 9.90679001e+00 0.00000000e+00 27 29 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 1.82568255e-03 ** NO ** 2nd-Deriv -1.28965311e-03 ** NO ** 3rd-Deriv 1.04001603e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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-SbSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SbSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SbSb.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 2.41135725e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 2.10917400e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.84659378e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.61817024e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.41929771e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.24602047e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 1.09480849e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SbSb.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 3.23948368e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 2.81356420e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 2.45175639e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 2.12235970e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.86048676e+01) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.61300556e+01) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 1.41394211e+01) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 1.23212690e+01) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 1.07695380e+01) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 9.45428226e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 8.23535221e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 7.25768057e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 6.36104595e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 5.56080182e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 4.91906978e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 4.30751499e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 3.80097342e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 3.34319609e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 2.94967291e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 2.60221243e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 2.30404006e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 2.02519136e+00) ==> Suspected discontinuity encountered at r=1.63000088e+00 (|T^5| = 1.79863416e+00) ==> Suspected discontinuity encountered at r=1.64000088e+00 (|T^5| = 1.59297113e+00) ==> Suspected discontinuity encountered at r=1.65000088e+00 (|T^5| = 1.40699836e+00) ==> Suspected discontinuity encountered at r=1.66000088e+00 (|T^5| = 1.24660814e+00) ==> Suspected discontinuity encountered at r=1.67000088e+00 (|T^5| = 1.11305409e+00) ----------------------------------------------------------------------------------------------------- DIMER Sc--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -1.64918825e+00 33 67 none Cutoff separation: 1.21162000e+01 -2.66697450e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.66697450e-12 yes 1st-Deriv 7.97950240e-04 ** NO ** 2nd-Deriv -4.60813847e-04 ** NO ** 3rd-Deriv 3.04055818e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 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 tolernace 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-ScSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ScSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ScSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ScSc.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 3.55276305e+00) ==> Suspected discontinuity encountered at r=1.73000244e+00 (|T^5| = 3.36509433e+00) ==> Suspected discontinuity encountered at r=1.74000244e+00 (|T^5| = 2.89805401e+00) ==> Suspected discontinuity encountered at r=1.75000244e+00 (|T^5| = 2.61652626e+00) ==> Suspected discontinuity encountered at r=1.76000244e+00 (|T^5| = 2.33418811e+00) ==> Suspected discontinuity encountered at r=1.77000244e+00 (|T^5| = 2.08196491e+00) ==> Suspected discontinuity encountered at r=1.78000244e+00 (|T^5| = 1.84554892e+00) ==> Suspected discontinuity encountered at r=1.79000244e+00 (|T^5| = 1.67792241e+00) ==> Suspected discontinuity encountered at r=1.80000244e+00 (|T^5| = 1.47892566e+00) ==> Suspected discontinuity encountered at r=1.81000244e+00 (|T^5| = 1.33760743e+00) ==> Suspected discontinuity encountered at r=1.82000244e+00 (|T^5| = 1.18588355e+00) ==> Suspected discontinuity encountered at r=1.83000244e+00 (|T^5| = 1.08104702e+00) ----------------------------------------------------------------------------------------------------- DIMER Se--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -3.38346339e+00 33 66 none Cutoff separation: 8.55262999e+00 -1.51128181e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51128181e-11 yes 1st-Deriv 2.31914686e-03 ** NO ** 2nd-Deriv -1.89733804e-03 ** NO ** 3rd-Deriv 1.77353301e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 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 tolernace 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-SeSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SeSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SeSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 7.02561859e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 6.01924603e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 5.16343152e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 4.43479621e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.81351128e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.28319129e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.82993339e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.44201844e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.10971909e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.82461508e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.57983171e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.36929839e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.18816100e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.03200303e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SeSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 1.09058244e+02) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 9.26992557e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 7.88451526e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 6.72197067e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 5.73137787e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 4.89813236e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 4.18709882e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 3.58672397e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 3.07415112e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.63945324e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 2.26634059e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.95184725e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.67940546e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.44878184e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 1.25006232e+01) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 1.08068300e+01) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 9.34189763e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 8.09308639e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 7.01008811e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 6.08912573e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 5.28433200e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 4.59176563e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 4.00082629e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 3.48206996e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 3.03836817e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 2.64519194e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 2.32066970e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 2.01904292e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.77206051e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.55223577e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.35832202e+00) ==> Suspected discontinuity encountered at r=1.53000173e+00 (|T^5| = 1.19258365e+00) ==> Suspected discontinuity encountered at r=1.54000173e+00 (|T^5| = 1.04793720e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 3.96960136e+01) ----------------------------------------------------------------------------------------------------- DIMER Sg--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -6.17146983e+00 34 68 none Cutoff separation: 1.01919000e+01 -6.69630584e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.69630584e-12 yes 1st-Deriv 3.54970077e-03 ** NO ** 2nd-Deriv -2.43698436e-03 ** NO ** 3rd-Deriv 1.91157709e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 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 tolernace 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-SgSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SgSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SgSg.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 3.99114469e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 3.50386229e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 3.07873476e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 2.70752328e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 2.38326235e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 2.09944907e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.85108608e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.63345915e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.44251013e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.27500880e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.12781102e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SgSg.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 5.21266919e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 4.54391894e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 3.97588351e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 3.45989441e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 3.03364001e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 2.65391413e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 2.32069086e+01) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 2.03758121e+01) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.78676796e+01) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.57050114e+01) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.37550064e+01) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 1.21784619e+01) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 1.06391655e+01) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 9.42751432e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 8.29270911e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 7.31468589e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 6.46680857e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 5.72546640e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 5.03389691e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 4.47865818e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 3.96967413e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 3.50162492e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 3.12121394e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 2.76819077e+00) ==> Suspected discontinuity encountered at r=1.68999981e+00 (|T^5| = 2.44029258e+00) ==> Suspected discontinuity encountered at r=1.69999981e+00 (|T^5| = 2.18896169e+00) ==> Suspected discontinuity encountered at r=1.70999981e+00 (|T^5| = 1.98311012e+00) ==> Suspected discontinuity encountered at r=1.71999981e+00 (|T^5| = 1.66871881e+00) ==> Suspected discontinuity encountered at r=1.72999981e+00 (|T^5| = 1.56916312e+00) ==> Suspected discontinuity encountered at r=1.73999981e+00 (|T^5| = 1.36753181e+00) ==> Suspected discontinuity encountered at r=1.74999981e+00 (|T^5| = 1.22654710e+00) ==> Suspected discontinuity encountered at r=1.75999981e+00 (|T^5| = 1.09190503e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 5.74980838e+01) ----------------------------------------------------------------------------------------------------- DIMER Si--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22000544e+00 -3.17121080e+00 31 62 none Cutoff separation: 7.91117999e+00 -1.48651742e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.48651742e-11 yes 1st-Deriv 2.34992414e-03 ** NO ** 2nd-Deriv -2.07839803e-03 ** NO ** 3rd-Deriv 2.10030177e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 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 tolernace 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=1.13000272e+00 (|T^5| = 1.10226501e+01) ==> Suspected discontinuity encountered at r=1.14000272e+00 (|T^5| = 9.32902246e+00) ==> Suspected discontinuity encountered at r=1.15000272e+00 (|T^5| = 7.90708600e+00) ==> Suspected discontinuity encountered at r=1.16000272e+00 (|T^5| = 6.71139120e+00) ==> Suspected discontinuity encountered at r=1.17000272e+00 (|T^5| = 5.70454843e+00) ==> Suspected discontinuity encountered at r=1.18000272e+00 (|T^5| = 4.85539992e+00) ==> Suspected discontinuity encountered at r=1.19000272e+00 (|T^5| = 4.13822954e+00) ==> Suspected discontinuity encountered at r=1.20000272e+00 (|T^5| = 3.53172603e+00) ==> Suspected discontinuity encountered at r=1.21000272e+00 (|T^5| = 3.01802917e+00) ==> Suspected discontinuity encountered at r=1.22000272e+00 (|T^5| = 2.58237712e+00) ==> Suspected discontinuity encountered at r=1.23000272e+00 (|T^5| = 2.21240953e+00) ==> Suspected discontinuity encountered at r=1.24000272e+00 (|T^5| = 1.89781713e+00) ==> Suspected discontinuity encountered at r=1.25000272e+00 (|T^5| = 1.62992804e+00) ==> Suspected discontinuity encountered at r=1.26000272e+00 (|T^5| = 1.40157423e+00) ==> Suspected discontinuity encountered at r=1.27000272e+00 (|T^5| = 1.20661184e+00) ==> Suspected discontinuity encountered at r=1.28000272e+00 (|T^5| = 1.04000840e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SiSi.dat") ==> Suspected discontinuity encountered at r=1.13000272e+00 (|T^5| = 1.84708554e+02) ==> Suspected discontinuity encountered at r=1.14000272e+00 (|T^5| = 1.54964282e+02) ==> Suspected discontinuity encountered at r=1.15000272e+00 (|T^5| = 1.30186255e+02) ==> Suspected discontinuity encountered at r=1.16000272e+00 (|T^5| = 1.09568826e+02) ==> Suspected discontinuity encountered at r=1.17000272e+00 (|T^5| = 9.23320124e+01) ==> Suspected discontinuity encountered at r=1.18000272e+00 (|T^5| = 7.79268132e+01) ==> Suspected discontinuity encountered at r=1.19000272e+00 (|T^5| = 6.58656463e+01) ==> Suspected discontinuity encountered at r=1.20000272e+00 (|T^5| = 5.57356985e+01) ==> Suspected discontinuity encountered at r=1.21000272e+00 (|T^5| = 4.72465053e+01) ==> Suspected discontinuity encountered at r=1.22000272e+00 (|T^5| = 4.00991000e+01) ==> Suspected discontinuity encountered at r=1.23000272e+00 (|T^5| = 3.40649176e+01) ==> Suspected discontinuity encountered at r=1.24000272e+00 (|T^5| = 2.89990994e+01) ==> Suspected discontinuity encountered at r=1.25000272e+00 (|T^5| = 2.46951788e+01) ==> Suspected discontinuity encountered at r=1.26000272e+00 (|T^5| = 2.10845508e+01) ==> Suspected discontinuity encountered at r=1.27000272e+00 (|T^5| = 1.79903685e+01) ==> Suspected discontinuity encountered at r=1.28000272e+00 (|T^5| = 1.54033302e+01) ==> Suspected discontinuity encountered at r=1.29000272e+00 (|T^5| = 1.31739365e+01) ==> Suspected discontinuity encountered at r=1.30000272e+00 (|T^5| = 1.13083825e+01) ==> Suspected discontinuity encountered at r=1.31000272e+00 (|T^5| = 9.69182951e+00) ==> Suspected discontinuity encountered at r=1.32000272e+00 (|T^5| = 8.33981032e+00) ==> Suspected discontinuity encountered at r=1.33000272e+00 (|T^5| = 7.16543491e+00) ==> Suspected discontinuity encountered at r=1.34000272e+00 (|T^5| = 6.17885488e+00) ==> Suspected discontinuity encountered at r=1.35000272e+00 (|T^5| = 5.31981635e+00) ==> Suspected discontinuity encountered at r=1.36000272e+00 (|T^5| = 4.59781403e+00) ==> Suspected discontinuity encountered at r=1.37000272e+00 (|T^5| = 3.96720388e+00) ==> Suspected discontinuity encountered at r=1.38000272e+00 (|T^5| = 3.43629118e+00) ==> Suspected discontinuity encountered at r=1.39000272e+00 (|T^5| = 2.97270137e+00) ==> Suspected discontinuity encountered at r=1.40000272e+00 (|T^5| = 2.57678601e+00) ==> Suspected discontinuity encountered at r=1.41000272e+00 (|T^5| = 2.23660673e+00) ==> Suspected discontinuity encountered at r=1.42000272e+00 (|T^5| = 1.94128134e+00) ==> Suspected discontinuity encountered at r=1.43000272e+00 (|T^5| = 1.68804091e+00) ==> Suspected discontinuity encountered at r=1.44000272e+00 (|T^5| = 1.47049155e+00) ==> Suspected discontinuity encountered at r=1.45000272e+00 (|T^5| = 1.27683830e+00) ==> Suspected discontinuity encountered at r=1.46000272e+00 (|T^5| = 1.11847944e+00) ==> Suspected discontinuity encountered at r=7.88000272e+00 (|T^5| = 3.17056804e+01) ----------------------------------------------------------------------------------------------------- DIMER Sm--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -5.20613207e-01 34 68 none Cutoff separation: 1.41118000e+01 -1.25749443e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.25749443e-12 yes 1st-Deriv 2.16273627e-04 ** NO ** 2nd-Deriv -1.07235182e-04 ** NO ** 3rd-Deriv 6.07503961e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11180] at 1214 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 tolernace 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-SmSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SmSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SmSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SmSm.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 2.33353487e+00) ----------------------------------------------------------------------------------------------------- DIMER Sn--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.89871442e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 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 1.12355082e-03 ** NO ** 2nd-Deriv -7.93553890e-04 ** NO ** 3rd-Deriv 6.40359804e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 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 tolernace 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-SnSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SnSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SnSn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.48399674e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.29799688e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.13642697e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SnSn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.99430333e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.73002955e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.50851785e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.30887662e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.14126255e+01) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 9.95232369e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 8.69926585e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 7.57082360e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 6.64288300e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 5.79579209e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 5.09641634e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 4.44808889e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.91639730e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 3.42767481e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 3.02345880e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.65415467e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 2.33396057e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 2.06113830e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.81550377e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.60063051e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.41642832e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.24905352e+00) ==> Suspected discontinuity encountered at r=1.63000088e+00 (|T^5| = 1.10571563e+00) ----------------------------------------------------------------------------------------------------- DIMER Sr--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000561e+00 -1.33792245e-01 35 70 none Cutoff separation: 1.38980000e+01 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 5.64351275e-05 ** NO ** 2nd-Deriv -2.84135436e-05 ** NO ** 3rd-Deriv 1.63414408e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89800] at 1195 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 tolernace 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-SrSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SrSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SrSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SrSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ta--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -3.99952128e+00 33 66 none Cutoff separation: 1.21162000e+01 -3.29584797e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.29584797e-12 yes 1st-Deriv 1.93514534e-03 ** NO ** 2nd-Deriv -1.11754057e-03 ** NO ** 3rd-Deriv 7.37379573e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 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 tolernace 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-TaTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaTa.dat") ==> Suspected discontinuity encountered at r=1.72000245e+00 (|T^5| = 8.69958595e+00) ==> Suspected discontinuity encountered at r=1.73000245e+00 (|T^5| = 8.04667670e+00) ==> Suspected discontinuity encountered at r=1.74000245e+00 (|T^5| = 7.09153506e+00) ==> Suspected discontinuity encountered at r=1.75000245e+00 (|T^5| = 6.36271410e+00) ==> Suspected discontinuity encountered at r=1.76000245e+00 (|T^5| = 5.60539367e+00) ==> Suspected discontinuity encountered at r=1.77000245e+00 (|T^5| = 5.08836568e+00) ==> Suspected discontinuity encountered at r=1.78000245e+00 (|T^5| = 4.46084316e+00) ==> Suspected discontinuity encountered at r=1.79000245e+00 (|T^5| = 4.07960876e+00) ==> Suspected discontinuity encountered at r=1.80000245e+00 (|T^5| = 3.57987826e+00) ==> Suspected discontinuity encountered at r=1.81000245e+00 (|T^5| = 3.24687364e+00) ==> Suspected discontinuity encountered at r=1.82000245e+00 (|T^5| = 2.86991784e+00) ==> Suspected discontinuity encountered at r=1.83000245e+00 (|T^5| = 2.62407785e+00) ==> Suspected discontinuity encountered at r=1.84000245e+00 (|T^5| = 2.29988041e+00) ==> Suspected discontinuity encountered at r=1.85000245e+00 (|T^5| = 2.10946364e+00) ==> Suspected discontinuity encountered at r=1.86000245e+00 (|T^5| = 1.86674144e+00) ==> Suspected discontinuity encountered at r=1.87000245e+00 (|T^5| = 1.67343794e+00) ==> Suspected discontinuity encountered at r=1.88000245e+00 (|T^5| = 1.54548084e+00) ==> Suspected discontinuity encountered at r=1.89000245e+00 (|T^5| = 1.32709208e+00) ==> Suspected discontinuity encountered at r=1.90000245e+00 (|T^5| = 1.25078645e+00) ==> Suspected discontinuity encountered at r=1.91000245e+00 (|T^5| = 1.09687517e+00) ----------------------------------------------------------------------------------------------------- DIMER Tb--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88000333e+00 -1.39862312e+00 35 70 none Cutoff separation: 1.38267000e+01 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 5.93002771e-04 ** NO ** 2nd-Deriv -3.00099446e-04 ** NO ** 3rd-Deriv 1.73449220e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82670] at 1189 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 tolernace 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-TbTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TbTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TbTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TbTb.dat") ==> Suspected discontinuity encountered at r=1.96000167e+00 (|T^5| = 1.13194473e+00) ==> Suspected discontinuity encountered at r=1.97000167e+00 (|T^5| = 1.01632008e+00) ----------------------------------------------------------------------------------------------------- DIMER Tc--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -3.37828855e+00 34 68 none Cutoff separation: 1.04770000e+01 0.00000000e+00 27 29 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 1.89022241e-03 ** NO ** 2nd-Deriv -1.26241765e-03 ** NO ** 3rd-Deriv 9.62621756e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47700] at 901 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 tolernace 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-TcTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TcTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TcTc.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.81678176e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.60058880e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.41115712e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.24529015e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.09973371e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TcTc.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 2.30718407e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 2.02437789e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.77172860e+01) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.55091125e+01) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.36175284e+01) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 1.19884611e+01) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 1.04805424e+01) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 9.27120417e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 8.13183317e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 7.16564770e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 6.34599318e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 5.55267175e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 4.95168490e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 4.33463450e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 3.87085503e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 3.39952834e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 3.02561679e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 2.66892295e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 2.38472668e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 2.10005508e+00) ==> Suspected discontinuity encountered at r=1.68999875e+00 (|T^5| = 1.88068808e+00) ==> Suspected discontinuity encountered at r=1.69999875e+00 (|T^5| = 1.64446282e+00) ==> Suspected discontinuity encountered at r=1.70999875e+00 (|T^5| = 1.53105617e+00) ==> Suspected discontinuity encountered at r=1.71999875e+00 (|T^5| = 1.25832362e+00) ==> Suspected discontinuity encountered at r=1.72999875e+00 (|T^5| = 1.20761374e+00) ==> Suspected discontinuity encountered at r=1.73999875e+00 (|T^5| = 1.03733770e+00) ----------------------------------------------------------------------------------------------------- DIMER Te--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.62866107e+00 32 64 none Cutoff separation: 9.83552000e+00 0.00000000e+00 27 29 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 1.56675302e-03 ** NO ** 2nd-Deriv -1.11463276e-03 ** NO ** 3rd-Deriv 9.05737005e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83552] at 846 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 tolernace 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-TeTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TeTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TeTe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.15588079e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.88392914e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.64781886e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.44266566e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.26422462e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.10885503e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TeTe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.91806995e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.53179746e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.19654295e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.91457128e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.66133080e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.45009282e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.26375947e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.10100077e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 9.64957281e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 8.41528005e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 7.36293665e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 6.46357505e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 5.65826552e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 4.95300097e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 4.37569425e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 3.81643097e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 3.38137504e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 2.95945791e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 2.62089077e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 2.29556189e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 2.04133701e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.79206187e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.58806417e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.40551170e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.23839307e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.10243701e+00) ----------------------------------------------------------------------------------------------------- DIMER Th--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.11999695e+00 -2.31081369e+00 34 68 none Cutoff separation: 1.46820000e+01 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 9.22662913e-04 ** NO ** 2nd-Deriv -4.39720580e-04 ** NO ** 3rd-Deriv 2.39382322e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06000,14.68200] at 1263 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 tolernace 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-ThTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ThTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ThTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ThTh.dat") ==> Suspected discontinuity encountered at r=2.07999847e+00 (|T^5| = 1.10645861e+00) ==> Suspected discontinuity encountered at r=2.08999847e+00 (|T^5| = 1.09518353e+00) ==> Suspected discontinuity encountered at r=1.46499985e+01 (|T^5| = 1.06349041e+01) ----------------------------------------------------------------------------------------------------- DIMER Ti--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -1.17911766e+00 34 68 none Cutoff separation: 1.14035000e+01 -1.57162152e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.57162152e-12 yes 1st-Deriv 6.06159553e-04 ** NO ** 2nd-Deriv -3.71933189e-04 ** NO ** 3rd-Deriv 2.60748012e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 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 tolernace 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-TiTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TiTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TiTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TiTi.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 4.20144475e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 3.72339659e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 3.28337589e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 2.92654558e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 2.57074686e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 2.30477790e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 2.03091248e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 1.79982095e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 1.61346905e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 1.45425182e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 1.22969454e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 1.15515749e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.01240939e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 4.03655909e+00) ----------------------------------------------------------------------------------------------------- DIMER Tl--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -5.76523563e-01 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 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 3.27043168e-04 ** NO ** 2nd-Deriv -2.21443816e-04 ** NO ** 3rd-Deriv 1.71224855e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 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 tolernace 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-TlTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TlTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TlTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TlTl.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 4.36822569e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 3.83494741e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 3.33735932e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 2.93455422e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 2.55562238e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 2.25819132e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 1.96336176e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 1.73492008e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 1.52176651e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 1.34106904e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 1.17408571e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 1.04244449e+00) ----------------------------------------------------------------------------------------------------- DIMER Tm--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000547e+00 -5.20613221e-01 35 70 none Cutoff separation: 1.35417000e+01 -4.74517452e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.74517452e-13 yes 1st-Deriv 2.25372830e-04 ** NO ** 2nd-Deriv -1.16451348e-04 ** NO ** 3rd-Deriv 6.87488723e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 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 tolernace 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-TmTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TmTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TmTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TmTm.dat") ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 2.39366118e+00) ----------------------------------------------------------------------------------------------------- DIMER U--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91999666e+00 -7.36924326e-01 34 68 none Cutoff separation: 1.39693000e+01 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 3.09248683e-04 ** NO ** 2nd-Deriv -1.54900513e-04 ** NO ** 3rd-Deriv 8.86273779e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96000,13.96930] at 1201 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 tolernace 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-UU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-UU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-UU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-UU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER V--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -2.74980268e+00 34 68 none Cutoff separation: 1.09046000e+01 0.00000000e+00 27 29 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 1.47827437e-03 ** NO ** 2nd-Deriv -9.48581187e-04 ** NO ** 3rd-Deriv 6.95217269e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 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 tolernace 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-VV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-VV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-VV.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 1.13133198e+00) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 1.00155618e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-VV.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 1.38565502e+01) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 1.21534588e+01) ==> Suspected discontinuity encountered at r=1.56999995e+00 (|T^5| = 1.07138742e+01) ==> Suspected discontinuity encountered at r=1.57999995e+00 (|T^5| = 9.42860605e+00) ==> Suspected discontinuity encountered at r=1.58999995e+00 (|T^5| = 8.34327977e+00) ==> Suspected discontinuity encountered at r=1.59999995e+00 (|T^5| = 7.31905277e+00) ==> Suspected discontinuity encountered at r=1.60999995e+00 (|T^5| = 6.49416632e+00) ==> Suspected discontinuity encountered at r=1.61999995e+00 (|T^5| = 5.73284244e+00) ==> Suspected discontinuity encountered at r=1.62999995e+00 (|T^5| = 5.06133098e+00) ==> Suspected discontinuity encountered at r=1.63999995e+00 (|T^5| = 4.49802233e+00) ==> Suspected discontinuity encountered at r=1.64999995e+00 (|T^5| = 3.96748837e+00) ==> Suspected discontinuity encountered at r=1.65999995e+00 (|T^5| = 3.51098086e+00) ==> Suspected discontinuity encountered at r=1.66999995e+00 (|T^5| = 3.15443505e+00) ==> Suspected discontinuity encountered at r=1.67999995e+00 (|T^5| = 2.74210515e+00) ==> Suspected discontinuity encountered at r=1.68999995e+00 (|T^5| = 2.48453801e+00) ==> Suspected discontinuity encountered at r=1.69999995e+00 (|T^5| = 2.16876094e+00) ==> Suspected discontinuity encountered at r=1.70999995e+00 (|T^5| = 2.00177595e+00) ==> Suspected discontinuity encountered at r=1.71999995e+00 (|T^5| = 1.67411269e+00) ==> Suspected discontinuity encountered at r=1.72999995e+00 (|T^5| = 1.56888678e+00) ==> Suspected discontinuity encountered at r=1.73999995e+00 (|T^5| = 1.37704443e+00) ==> Suspected discontinuity encountered at r=1.74999995e+00 (|T^5| = 1.23048197e+00) ==> Suspected discontinuity encountered at r=1.75999995e+00 (|T^5| = 1.08818782e+00) ----------------------------------------------------------------------------------------------------- DIMER W--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999793e+00 -6.85718848e+00 33 66 none Cutoff separation: 1.15460000e+01 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 3.48166327e-03 ** NO ** 2nd-Deriv -2.11004477e-03 ** NO ** 3rd-Deriv 1.46040553e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54600] at 993 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 tolernace 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-WW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-WW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-WW.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 1.92268029e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 1.71341041e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 1.52797111e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 1.36363633e+00) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 1.21763514e+00) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 1.08728161e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-WW.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 2.23372802e+01) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 1.95451618e+01) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 1.75626550e+01) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 1.53782820e+01) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 1.38329441e+01) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 1.20876640e+01) ==> Suspected discontinuity encountered at r=1.69999896e+00 (|T^5| = 1.09457715e+01) ==> Suspected discontinuity encountered at r=1.70999896e+00 (|T^5| = 9.71697010e+00) ==> Suspected discontinuity encountered at r=1.71999896e+00 (|T^5| = 8.43472905e+00) ==> Suspected discontinuity encountered at r=1.72999896e+00 (|T^5| = 7.71493673e+00) ==> Suspected discontinuity encountered at r=1.73999896e+00 (|T^5| = 6.83057798e+00) ==> Suspected discontinuity encountered at r=1.74999896e+00 (|T^5| = 6.07966446e+00) ==> Suspected discontinuity encountered at r=1.75999896e+00 (|T^5| = 5.41642549e+00) ==> Suspected discontinuity encountered at r=1.76999896e+00 (|T^5| = 4.88011880e+00) ==> Suspected discontinuity encountered at r=1.77999896e+00 (|T^5| = 4.31338209e+00) ==> Suspected discontinuity encountered at r=1.78999896e+00 (|T^5| = 3.88776346e+00) ==> Suspected discontinuity encountered at r=1.79999896e+00 (|T^5| = 3.45201327e+00) ==> Suspected discontinuity encountered at r=1.80999896e+00 (|T^5| = 3.12240181e+00) ==> Suspected discontinuity encountered at r=1.81999896e+00 (|T^5| = 2.76787184e+00) ==> Suspected discontinuity encountered at r=1.82999896e+00 (|T^5| = 2.50815540e+00) ==> Suspected discontinuity encountered at r=1.83999896e+00 (|T^5| = 2.21672025e+00) ==> Suspected discontinuity encountered at r=1.84999896e+00 (|T^5| = 2.03179593e+00) ==> Suspected discontinuity encountered at r=1.85999896e+00 (|T^5| = 1.77875434e+00) ==> Suspected discontinuity encountered at r=1.86999896e+00 (|T^5| = 1.63898899e+00) ==> Suspected discontinuity encountered at r=1.87999896e+00 (|T^5| = 1.44130133e+00) ==> Suspected discontinuity encountered at r=1.88999896e+00 (|T^5| = 1.32284947e+00) ==> Suspected discontinuity encountered at r=1.89999896e+00 (|T^5| = 1.16549299e+00) ==> Suspected discontinuity encountered at r=1.90999896e+00 (|T^5| = 1.06898523e+00) ----------------------------------------------------------------------------------------------------- DIMER Xe--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -2.38646774e-02 34 68 none Cutoff separation: 9.97807000e+00 0.00000000e+00 27 29 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 1.40208689e-05 ** NO ** 2nd-Deriv -9.83226883e-06 ** NO ** 3rd-Deriv 7.87565478e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97807] at 858 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 tolernace 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-XeXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-XeXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-XeXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-XeXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Y--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000546e+00 -2.75705561e+00 35 71 none Cutoff separation: 1.35417000e+01 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 1.19352555e-03 ** NO ** 2nd-Deriv -6.16718627e-04 ** NO ** 3rd-Deriv 3.63945375e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 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 tolernace 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-YY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-YY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-YY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-YY.dat") ==> Suspected discontinuity encountered at r=1.92000273e+00 (|T^5| = 2.58195113e+00) ==> Suspected discontinuity encountered at r=1.93000273e+00 (|T^5| = 2.38458579e+00) ==> Suspected discontinuity encountered at r=1.94000273e+00 (|T^5| = 2.07502535e+00) ==> Suspected discontinuity encountered at r=1.95000273e+00 (|T^5| = 1.95215860e+00) ==> Suspected discontinuity encountered at r=1.96000273e+00 (|T^5| = 1.71938933e+00) ==> Suspected discontinuity encountered at r=1.97000273e+00 (|T^5| = 1.54278735e+00) ==> Suspected discontinuity encountered at r=1.98000273e+00 (|T^5| = 1.44212448e+00) ==> Suspected discontinuity encountered at r=1.99000273e+00 (|T^5| = 1.22796465e+00) ==> Suspected discontinuity encountered at r=2.00000273e+00 (|T^5| = 1.21019227e+00) ==> Suspected discontinuity encountered at r=2.01000273e+00 (|T^5| = 1.01603759e+00) ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 1.26763370e+01) ----------------------------------------------------------------------------------------------------- DIMER Yb--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -1.30271686e-01 35 70 none Cutoff separation: 1.33278000e+01 -1.12449329e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.12449329e-13 yes 1st-Deriv 5.73010784e-05 ** NO ** 2nd-Deriv -3.00829535e-05 ** NO ** 3rd-Deriv 1.80449728e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 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 tolernace 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-YbYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-YbYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-YbYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-YbYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Zn--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -1.91358990e-01 32 64 none Cutoff separation: 8.69517000e+00 -1.67016574e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.67016574e-13 yes 1st-Deriv 1.29012324e-04 ** NO ** 2nd-Deriv -1.03817190e-04 ** NO ** 3rd-Deriv 9.54520926e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 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 tolernace 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-ZnZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ZnZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ZnZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZnZn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 5.43598673e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 4.63813334e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 3.95221327e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 3.37765955e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 2.88901513e+00) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 2.47328547e+00) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 2.12018424e+00) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.82098347e+00) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.56271928e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 1.34682601e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.15679023e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 1.00178040e+00) ----------------------------------------------------------------------------------------------------- DIMER Zr--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000504e+00 -3.04903025e+00 33 66 none Cutoff separation: 1.24726000e+01 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 1.43307185e-03 ** NO ** 2nd-Deriv -8.03973336e-04 ** NO ** 3rd-Deriv 5.15126458e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 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 tolernace 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-ZrZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ZrZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ZrZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZrZr.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 5.41717500e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 4.88971816e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 4.34480465e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 3.89117875e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 3.48117507e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 3.14662396e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 2.79393224e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 2.48188823e+00) ==> Suspected discontinuity encountered at r=1.85000252e+00 (|T^5| = 2.31197304e+00) ==> Suspected discontinuity encountered at r=1.86000252e+00 (|T^5| = 1.97110330e+00) ==> Suspected discontinuity encountered at r=1.87000252e+00 (|T^5| = 1.84419494e+00) ==> Suspected discontinuity encountered at r=1.88000252e+00 (|T^5| = 1.63592474e+00) ==> Suspected discontinuity encountered at r=1.89000252e+00 (|T^5| = 1.46649303e+00) ==> Suspected discontinuity encountered at r=1.90000252e+00 (|T^5| = 1.32524632e+00) ==> Suspected discontinuity encountered at r=1.91000252e+00 (|T^5| = 1.19204650e+00) ==> Suspected discontinuity encountered at r=1.92000252e+00 (|T^5| = 1.07445008e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 2.54303999e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ag ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -1.92461359e+00 33 67 none Cutoff separation: 1.28289500e+01 -2.98524855e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.98524855e-12 yes 1st-Deriv 8.79455377e-04 ** NO ** 2nd-Deriv -4.79665900e-04 ** NO ** 3rd-Deriv 2.98911052e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 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 tolernace 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-AcAg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAg.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 2.77423522e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 2.48541201e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 2.20785389e+00) ==> Suspected discontinuity encountered at r=1.84999979e+00 (|T^5| = 2.01013129e+00) ==> Suspected discontinuity encountered at r=1.85999979e+00 (|T^5| = 1.78388062e+00) ==> Suspected discontinuity encountered at r=1.86999979e+00 (|T^5| = 1.61917110e+00) ==> Suspected discontinuity encountered at r=1.87999979e+00 (|T^5| = 1.43651132e+00) ==> Suspected discontinuity encountered at r=1.88999979e+00 (|T^5| = 1.30889367e+00) ==> Suspected discontinuity encountered at r=1.89999979e+00 (|T^5| = 1.17761239e+00) ==> Suspected discontinuity encountered at r=1.90999979e+00 (|T^5| = 1.04232370e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -2.46245856e+00 33 66 none Cutoff separation: 1.19737000e+01 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 1.20557772e-03 ** NO ** 2nd-Deriv -7.04507091e-04 ** NO ** 3rd-Deriv 4.70297737e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 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 tolernace 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-AcAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAl.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 6.03498233e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 5.42304934e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 4.68620952e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 4.27782608e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 3.80196058e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 3.37066178e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 3.02663812e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 2.69790257e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 2.40037878e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 2.14874223e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.95007982e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.69981714e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.55723250e+00) ==> Suspected discontinuity encountered at r=1.82999737e+00 (|T^5| = 1.39580265e+00) ==> Suspected discontinuity encountered at r=1.83999737e+00 (|T^5| = 1.21621191e+00) ==> Suspected discontinuity encountered at r=1.84999737e+00 (|T^5| = 1.14623907e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 5.70482217e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95000007e+00 -9.32067213e-01 34 68 none Cutoff separation: 1.40762000e+01 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 3.88172819e-04 ** NO ** 2nd-Deriv -1.92957117e-04 ** NO ** 3rd-Deriv 1.09557940e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97500,14.07620] at 1211 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 tolernace 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-AcAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAm.dat") ==> Suspected discontinuity encountered at r=1.40450000e+01 (|T^5| = 2.79751584e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.66539643e-01 34 68 none Cutoff separation: 1.14391600e+01 -3.67836837e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.67836837e-13 yes 1st-Deriv 8.53458369e-05 ** NO ** 2nd-Deriv -5.22040692e-05 ** NO ** 3rd-Deriv 3.64841698e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43916] at 984 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 tolernace 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-AcAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -2.98177781e+00 33 66 none Cutoff separation: 1.19024300e+01 -4.69437510e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.69437510e-12 yes 1st-Deriv 1.46857616e-03 ** NO ** 2nd-Deriv -8.63330313e-04 ** NO ** 3rd-Deriv 5.79876629e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90243] at 1024 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 tolernace 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-AcAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAs.dat") ==> Suspected discontinuity encountered at r=1.68999903e+00 (|T^5| = 7.60739653e+00) ==> Suspected discontinuity encountered at r=1.69999903e+00 (|T^5| = 6.80851511e+00) ==> Suspected discontinuity encountered at r=1.70999903e+00 (|T^5| = 6.16005487e+00) ==> Suspected discontinuity encountered at r=1.71999903e+00 (|T^5| = 5.20463324e+00) ==> Suspected discontinuity encountered at r=1.72999903e+00 (|T^5| = 4.88220113e+00) ==> Suspected discontinuity encountered at r=1.73999903e+00 (|T^5| = 4.25972651e+00) ==> Suspected discontinuity encountered at r=1.74999903e+00 (|T^5| = 3.80635307e+00) ==> Suspected discontinuity encountered at r=1.75999903e+00 (|T^5| = 3.41632417e+00) ==> Suspected discontinuity encountered at r=1.76999903e+00 (|T^5| = 3.01369286e+00) ==> Suspected discontinuity encountered at r=1.77999903e+00 (|T^5| = 2.74362812e+00) ==> Suspected discontinuity encountered at r=1.78999903e+00 (|T^5| = 2.40540220e+00) ==> Suspected discontinuity encountered at r=1.79999903e+00 (|T^5| = 2.18257242e+00) ==> Suspected discontinuity encountered at r=1.80999903e+00 (|T^5| = 1.94087087e+00) ==> Suspected discontinuity encountered at r=1.81999903e+00 (|T^5| = 1.74971926e+00) ==> Suspected discontinuity encountered at r=1.82999903e+00 (|T^5| = 1.54935366e+00) ==> Suspected discontinuity encountered at r=1.83999903e+00 (|T^5| = 1.40785867e+00) ==> Suspected discontinuity encountered at r=1.84999903e+00 (|T^5| = 1.26473379e+00) ==> Suspected discontinuity encountered at r=1.85999903e+00 (|T^5| = 1.11378238e+00) ==> Suspected discontinuity encountered at r=1.86999903e+00 (|T^5| = 1.02537038e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 2.56451429e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.76371067e+00 34 68 none Cutoff separation: 1.30071500e+01 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 7.94881832e-04 ** NO ** 2nd-Deriv -4.27601508e-04 ** NO ** 3rd-Deriv 2.62793862e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 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 tolernace 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-AcAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAt.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 2.27954176e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 2.03361225e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.83918888e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.66699509e+00) ==> Suspected discontinuity encountered at r=1.88499982e+00 (|T^5| = 1.45659198e+00) ==> Suspected discontinuity encountered at r=1.89499982e+00 (|T^5| = 1.36084574e+00) ==> Suspected discontinuity encountered at r=1.90499982e+00 (|T^5| = 1.19708338e+00) ==> Suspected discontinuity encountered at r=1.91499982e+00 (|T^5| = 1.07078273e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.11628922e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -2.27532788e+00 33 66 none Cutoff separation: 1.25082400e+01 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 1.06635727e-03 ** NO ** 2nd-Deriv -5.96527812e-04 ** NO ** 3rd-Deriv 3.81144396e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 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 tolernace 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-AcAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAu.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 3.92974063e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 3.58602440e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 3.15887948e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 2.86761165e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 2.52556787e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 2.30846358e+00) ==> Suspected discontinuity encountered at r=1.83499747e+00 (|T^5| = 2.02862967e+00) ==> Suspected discontinuity encountered at r=1.84499747e+00 (|T^5| = 1.85279084e+00) ==> Suspected discontinuity encountered at r=1.85499747e+00 (|T^5| = 1.62905694e+00) ==> Suspected discontinuity encountered at r=1.86499747e+00 (|T^5| = 1.51108141e+00) ==> Suspected discontinuity encountered at r=1.87499747e+00 (|T^5| = 1.31251399e+00) ==> Suspected discontinuity encountered at r=1.88499747e+00 (|T^5| = 1.19631320e+00) ==> Suspected discontinuity encountered at r=1.89499747e+00 (|T^5| = 1.08758680e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 1.11678301e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -2.58103644e+00 34 68 none Cutoff separation: 1.06908050e+01 -1.13991017e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13991017e-11 yes 1st-Deriv 1.41527566e-03 ** NO ** 2nd-Deriv -9.26289585e-04 ** NO ** 3rd-Deriv 6.92676757e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 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 tolernace 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-AcB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcB.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.21250529e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.07086059e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcB.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.51328070e+01) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.32481248e+01) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.16699243e+01) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 1.02319357e+01) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 8.97206846e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 7.97544438e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 6.94575416e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 6.17675818e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 5.42532685e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 4.81055473e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 4.22250892e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 3.76707924e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 3.31110371e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 2.94772540e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 2.59660580e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 2.32553444e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 2.04583225e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 1.81805956e+00) ==> Suspected discontinuity encountered at r=1.69999935e+00 (|T^5| = 1.62190120e+00) ==> Suspected discontinuity encountered at r=1.70999935e+00 (|T^5| = 1.47346708e+00) ==> Suspected discontinuity encountered at r=1.71999935e+00 (|T^5| = 1.23860836e+00) ==> Suspected discontinuity encountered at r=1.72999935e+00 (|T^5| = 1.16388898e+00) ==> Suspected discontinuity encountered at r=1.73999935e+00 (|T^5| = 1.01756774e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 9.18621174e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -2.06542758e+00 34 69 none Cutoff separation: 1.53235000e+01 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 7.90141728e-04 ** NO ** 2nd-Deriv -3.60808413e-04 ** NO ** 3rd-Deriv 1.88154535e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 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 tolernace 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-AcBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBa.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 7.01573543e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.13419701e+00 33 67 none Cutoff separation: 1.10828000e+01 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 5.99925940e-04 ** NO ** 2nd-Deriv -3.78763471e-04 ** NO ** 3rd-Deriv 2.73160730e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 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 tolernace 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-AcBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBe.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 5.04623658e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.42626491e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 3.93292574e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.44000291e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 3.06633422e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.69192539e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.39814765e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 2.10486952e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.88674886e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.64860718e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.48856275e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.30008735e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.16304080e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.04946750e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -2.99490332e+00 33 66 none Cutoff separation: 1.26864000e+01 -6.17817386e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.17817386e-12 yes 1st-Deriv 1.38389679e-03 ** NO ** 2nd-Deriv -7.63275724e-04 ** NO ** 3rd-Deriv 4.80991374e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 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 tolernace 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-AcBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBh.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 4.68895704e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 4.21895720e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 3.73110650e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 3.41022843e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 3.00832358e+00) ==> Suspected discontinuity encountered at r=1.84999751e+00 (|T^5| = 2.71238999e+00) ==> Suspected discontinuity encountered at r=1.85999751e+00 (|T^5| = 2.44742587e+00) ==> Suspected discontinuity encountered at r=1.86999751e+00 (|T^5| = 2.18903796e+00) ==> Suspected discontinuity encountered at r=1.87999751e+00 (|T^5| = 1.96671601e+00) ==> Suspected discontinuity encountered at r=1.88999751e+00 (|T^5| = 1.77689709e+00) ==> Suspected discontinuity encountered at r=1.89999751e+00 (|T^5| = 1.59561232e+00) ==> Suspected discontinuity encountered at r=1.90999751e+00 (|T^5| = 1.42739433e+00) ==> Suspected discontinuity encountered at r=1.91999751e+00 (|T^5| = 1.31186240e+00) ==> Suspected discontinuity encountered at r=1.92999751e+00 (|T^5| = 1.14818029e+00) ==> Suspected discontinuity encountered at r=1.93999751e+00 (|T^5| = 1.06241612e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999737e+00 -2.16098255e+00 35 70 none Cutoff separation: 1.29358500e+01 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 9.79303940e-04 ** NO ** 2nd-Deriv -5.29727111e-04 ** NO ** 3rd-Deriv 3.27252665e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 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 tolernace 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-AcBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBi.dat") ==> Suspected discontinuity encountered at r=1.83499868e+00 (|T^5| = 2.92419394e+00) ==> Suspected discontinuity encountered at r=1.84499868e+00 (|T^5| = 2.64581957e+00) ==> Suspected discontinuity encountered at r=1.85499868e+00 (|T^5| = 2.29525154e+00) ==> Suspected discontinuity encountered at r=1.86499868e+00 (|T^5| = 2.15340223e+00) ==> Suspected discontinuity encountered at r=1.87499868e+00 (|T^5| = 1.85859890e+00) ==> Suspected discontinuity encountered at r=1.88499868e+00 (|T^5| = 1.72007173e+00) ==> Suspected discontinuity encountered at r=1.89499868e+00 (|T^5| = 1.54033671e+00) ==> Suspected discontinuity encountered at r=1.90499868e+00 (|T^5| = 1.35528255e+00) ==> Suspected discontinuity encountered at r=1.91499868e+00 (|T^5| = 1.26775831e+00) ==> Suspected discontinuity encountered at r=1.92499868e+00 (|T^5| = 1.10567933e+00) ==> Suspected discontinuity encountered at r=1.93499868e+00 (|T^5| = 1.01780858e+00) ==> Suspected discontinuity encountered at r=1.29049987e+01 (|T^5| = 5.46267718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999765e+00 -1.68196476e+00 35 70 none Cutoff separation: 1.36486000e+01 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 7.22411000e-04 ** NO ** 2nd-Deriv -3.70363058e-04 ** NO ** 3rd-Deriv 2.16845310e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 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 tolernace 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-AcBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBk.dat") ==> Suspected discontinuity encountered at r=1.93499883e+00 (|T^5| = 1.46122883e+00) ==> Suspected discontinuity encountered at r=1.94499883e+00 (|T^5| = 1.38124787e+00) ==> Suspected discontinuity encountered at r=1.95499883e+00 (|T^5| = 1.20373554e+00) ==> Suspected discontinuity encountered at r=1.96499883e+00 (|T^5| = 1.09782667e+00) ==> Suspected discontinuity encountered at r=1.97499883e+00 (|T^5| = 1.00782380e+00) ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 5.18813718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.10346705e+00 33 66 none Cutoff separation: 1.19380650e+01 -2.93448382e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.93448382e-12 yes 1st-Deriv 1.03290343e-03 ** NO ** 2nd-Deriv -6.05399320e-04 ** NO ** 3rd-Deriv 4.05417266e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 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 tolernace 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-AcBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBr.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 5.24494956e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 4.75365073e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 4.11657729e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 3.69523942e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 3.35481534e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 2.91248651e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 2.66024735e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.32563411e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.13184116e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 1.84359927e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 1.70650039e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.47978224e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.36485673e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.19360186e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.09110897e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.27062259e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -3.78169815e+00 34 68 none Cutoff separation: 1.03700800e+01 -2.20174616e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.20174616e-12 yes 1st-Deriv 2.13778059e-03 ** NO ** 2nd-Deriv -1.44243806e-03 ** NO ** 3rd-Deriv 1.11201158e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 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 tolernace 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-AcC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.17809672e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.91646056e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.68753528e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.48726364e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.31187820e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.15810205e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.02314819e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.80048392e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.44114451e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 2.14513500e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.86735026e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.64370277e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.43846463e+01) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.26315578e+01) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.11058107e+01) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 9.74401115e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 8.58817647e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 7.58213399e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 6.63757706e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 5.90046299e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 5.17470557e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 4.59367498e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 4.05119919e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 3.58640201e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 3.17400735e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 2.81951545e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 2.48877770e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 2.21979264e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.96226600e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.74246781e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.57016587e+00) ==> Suspected discontinuity encountered at r=1.71499985e+00 (|T^5| = 1.38147860e+00) ==> Suspected discontinuity encountered at r=1.72499985e+00 (|T^5| = 1.20662506e+00) ==> Suspected discontinuity encountered at r=1.73499985e+00 (|T^5| = 1.11860511e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90999552e+00 -5.45800926e-01 35 70 none Cutoff separation: 1.39337000e+01 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 2.29625350e-04 ** NO ** 2nd-Deriv -1.15313590e-04 ** NO ** 3rd-Deriv 6.61360193e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93370] at 1198 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 tolernace 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-AcCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58999843e+00 -2.91112706e-01 33 66 none Cutoff separation: 1.27933500e+01 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 1.33392070e-04 ** NO ** 2nd-Deriv -7.29570202e-05 ** NO ** 3rd-Deriv 4.55781394e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 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 tolernace 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-AcCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.18999929e+00 -2.40218522e+00 34 68 none Cutoff separation: 1.49315000e+01 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 9.43103572e-04 ** NO ** 2nd-Deriv -4.41953613e-04 ** NO ** 3rd-Deriv 2.36560563e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09500,14.93150] at 1284 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 tolernace 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-AcCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCe.dat") ==> Suspected discontinuity encountered at r=2.11499964e+00 (|T^5| = 1.05879473e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999765e+00 -1.18085420e+00 35 70 none Cutoff separation: 1.36486000e+01 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 5.07181889e-04 ** NO ** 2nd-Deriv -2.60020176e-04 ** NO ** 3rd-Deriv 1.52240226e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 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 tolernace 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-AcCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCf.dat") ==> Suspected discontinuity encountered at r=1.93499883e+00 (|T^5| = 1.02766537e+00) ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 3.64242684e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -3.17271529e+00 33 66 none Cutoff separation: 1.12966150e+01 -1.05142934e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.05142934e-12 yes 1st-Deriv 1.64641040e-03 ** NO ** 2nd-Deriv -1.01977867e-03 ** NO ** 3rd-Deriv 7.21691920e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29661] at 972 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 tolernace 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-AcCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCl.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 1.03008824e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCl.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 1.21406635e+01) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 1.07751308e+01) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 9.47344980e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 8.43554856e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 7.41798752e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 6.60255184e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 5.87502269e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 5.14413974e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 4.64587628e+00) ==> Suspected discontinuity encountered at r=1.69499779e+00 (|T^5| = 4.06576078e+00) ==> Suspected discontinuity encountered at r=1.70499779e+00 (|T^5| = 3.68410911e+00) ==> Suspected discontinuity encountered at r=1.71499779e+00 (|T^5| = 3.23082510e+00) ==> Suspected discontinuity encountered at r=1.72499779e+00 (|T^5| = 2.84653415e+00) ==> Suspected discontinuity encountered at r=1.73499779e+00 (|T^5| = 2.60726704e+00) ==> Suspected discontinuity encountered at r=1.74499779e+00 (|T^5| = 2.28377589e+00) ==> Suspected discontinuity encountered at r=1.75499779e+00 (|T^5| = 2.03474340e+00) ==> Suspected discontinuity encountered at r=1.76499779e+00 (|T^5| = 1.85467143e+00) ==> Suspected discontinuity encountered at r=1.77499779e+00 (|T^5| = 1.60598882e+00) ==> Suspected discontinuity encountered at r=1.78499779e+00 (|T^5| = 1.47149200e+00) ==> Suspected discontinuity encountered at r=1.79499779e+00 (|T^5| = 1.29959909e+00) ==> Suspected discontinuity encountered at r=1.80499779e+00 (|T^5| = 1.17310799e+00) ==> Suspected discontinuity encountered at r=1.81499779e+00 (|T^5| = 1.04335781e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 2.02282656e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -2.05976925e+00 35 71 none Cutoff separation: 1.36842500e+01 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 8.82371376e-04 ** NO ** 2nd-Deriv -4.51178758e-04 ** NO ** 3rd-Deriv 2.63539710e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68425] at 1177 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 tolernace 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-AcCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCm.dat") ==> Suspected discontinuity encountered at r=1.93999940e+00 (|T^5| = 1.78385497e+00) ==> Suspected discontinuity encountered at r=1.94999940e+00 (|T^5| = 1.65007677e+00) ==> Suspected discontinuity encountered at r=1.95999940e+00 (|T^5| = 1.43036816e+00) ==> Suspected discontinuity encountered at r=1.96999940e+00 (|T^5| = 1.34984837e+00) ==> Suspected discontinuity encountered at r=1.97999940e+00 (|T^5| = 1.17927187e+00) ==> Suspected discontinuity encountered at r=1.98999940e+00 (|T^5| = 1.07594254e+00) ==> Suspected discontinuity encountered at r=1.99999940e+00 (|T^5| = 1.00123173e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -3.02934895e-01 33 66 none Cutoff separation: 1.20093350e+01 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 1.47872003e-04 ** NO ** 2nd-Deriv -8.61589553e-05 ** NO ** 3rd-Deriv 5.73337650e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 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 tolernace 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-AcCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40999480e+00 -1.69373678e+00 33 66 none Cutoff separation: 1.21518800e+01 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 8.17066184e-04 ** NO ** 2nd-Deriv -4.70469773e-04 ** NO ** 3rd-Deriv 3.09467977e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15188] at 1045 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 tolernace 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-AcCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCo.dat") ==> Suspected discontinuity encountered at r=1.72499740e+00 (|T^5| = 3.67220037e+00) ==> Suspected discontinuity encountered at r=1.73499740e+00 (|T^5| = 3.33123804e+00) ==> Suspected discontinuity encountered at r=1.74499740e+00 (|T^5| = 2.93570875e+00) ==> Suspected discontinuity encountered at r=1.75499740e+00 (|T^5| = 2.62295459e+00) ==> Suspected discontinuity encountered at r=1.76499740e+00 (|T^5| = 2.33599077e+00) ==> Suspected discontinuity encountered at r=1.77499740e+00 (|T^5| = 2.10363533e+00) ==> Suspected discontinuity encountered at r=1.78499740e+00 (|T^5| = 1.85813640e+00) ==> Suspected discontinuity encountered at r=1.79499740e+00 (|T^5| = 1.68512825e+00) ==> Suspected discontinuity encountered at r=1.80499740e+00 (|T^5| = 1.48622160e+00) ==> Suspected discontinuity encountered at r=1.81499740e+00 (|T^5| = 1.35061710e+00) ==> Suspected discontinuity encountered at r=1.82499740e+00 (|T^5| = 1.19195896e+00) ==> Suspected discontinuity encountered at r=1.83499740e+00 (|T^5| = 1.09077859e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.85754965e+00 33 66 none Cutoff separation: 1.26151450e+01 -3.31565873e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.31565873e-12 yes 1st-Deriv 8.63190041e-04 ** NO ** 2nd-Deriv -4.78773743e-04 ** NO ** 3rd-Deriv 3.03411695e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 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 tolernace 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-AcCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCr.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.99423409e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.74167471e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.42192495e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.21045348e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.91470702e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.79152931e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.54706313e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.43420142e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.25515881e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.15174490e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.02093554e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.58999987e+00 -9.67196432e-01 36 73 none Cutoff separation: 1.63569000e+01 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 3.46638597e-04 ** NO ** 2nd-Deriv -1.48286878e-04 ** NO ** 3rd-Deriv 7.24440403e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.29500,16.35690] at 1407 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 tolernace 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-AcCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCs.dat") ==> Suspected discontinuity encountered at r=1.63249999e+01 (|T^5| = 3.40215906e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -2.14259720e+00 33 66 none Cutoff separation: 1.23656950e+01 -3.63974562e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.63974562e-12 yes 1st-Deriv 1.01572941e-03 ** NO ** 2nd-Deriv -5.74745592e-04 ** NO ** 3rd-Deriv 3.71579169e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 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 tolernace 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-AcCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCu.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 4.10111311e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 3.65337042e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 3.26491048e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.91256276e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 2.60849950e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 2.33757767e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 2.09600028e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.87067328e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.67943879e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.51358974e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.34288376e+00) ==> Suspected discontinuity encountered at r=1.86499801e+00 (|T^5| = 1.23611602e+00) ==> Suspected discontinuity encountered at r=1.87499801e+00 (|T^5| = 1.06665964e+00) ==> Suspected discontinuity encountered at r=1.88499801e+00 (|T^5| = 1.00939035e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 4.86234253e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999851e+00 -2.84426817e+00 35 71 none Cutoff separation: 1.29715000e+01 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 1.28540415e-03 ** NO ** 2nd-Deriv -6.93383824e-04 ** NO ** 3rd-Deriv 4.27282287e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 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 tolernace 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-AcDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDb.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 3.70505340e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 3.37222811e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 3.05475608e+00) ==> Suspected discontinuity encountered at r=1.86999925e+00 (|T^5| = 2.68034894e+00) ==> Suspected discontinuity encountered at r=1.87999925e+00 (|T^5| = 2.47090544e+00) ==> Suspected discontinuity encountered at r=1.88999925e+00 (|T^5| = 2.17540626e+00) ==> Suspected discontinuity encountered at r=1.89999925e+00 (|T^5| = 1.99443149e+00) ==> Suspected discontinuity encountered at r=1.90999925e+00 (|T^5| = 1.77531093e+00) ==> Suspected discontinuity encountered at r=1.91999925e+00 (|T^5| = 1.61431620e+00) ==> Suspected discontinuity encountered at r=1.92999925e+00 (|T^5| = 1.42128575e+00) ==> Suspected discontinuity encountered at r=1.93999925e+00 (|T^5| = 1.34141255e+00) ==> Suspected discontinuity encountered at r=1.94999925e+00 (|T^5| = 1.14219107e+00) ==> Suspected discontinuity encountered at r=1.95999925e+00 (|T^5| = 1.09936848e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 1.26253689e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.51898837e+00 33 66 none Cutoff separation: 1.22231500e+01 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 1.20809175e-03 ** NO ** 2nd-Deriv -6.91576549e-04 ** NO ** 3rd-Deriv 4.52188102e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 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 tolernace 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-AcDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDs.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 5.23455376e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 4.69909317e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 4.19693633e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 3.73449288e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 3.32775170e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 2.99348664e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 2.66566849e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 2.38763781e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 2.14492306e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.91427139e+00) ==> Suspected discontinuity encountered at r=1.83499854e+00 (|T^5| = 1.71766467e+00) ==> Suspected discontinuity encountered at r=1.84499854e+00 (|T^5| = 1.54154730e+00) ==> Suspected discontinuity encountered at r=1.85499854e+00 (|T^5| = 1.39589329e+00) ==> Suspected discontinuity encountered at r=1.86499854e+00 (|T^5| = 1.23369482e+00) ==> Suspected discontinuity encountered at r=1.87499854e+00 (|T^5| = 1.11373911e+00) ==> Suspected discontinuity encountered at r=1.88499854e+00 (|T^5| = 1.02165122e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06999688e+00 -1.24472961e+00 34 68 none Cutoff separation: 1.45038500e+01 -1.80968998e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80968998e-12 yes 1st-Deriv 5.03094689e-04 ** NO ** 2nd-Deriv -2.42707157e-04 ** NO ** 3rd-Deriv 1.33780718e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 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 tolernace 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-AcDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03999908e+00 -1.28791327e+00 35 70 none Cutoff separation: 1.43969500e+01 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 5.24413644e-04 ** NO ** 2nd-Deriv -2.54874440e-04 ** NO ** 3rd-Deriv 1.41483065e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02000,14.39695] at 1238 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 tolernace 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-AcEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -1.18085420e+00 35 70 none Cutoff separation: 1.35417000e+01 -1.79992761e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.79992761e-12 yes 1st-Deriv 5.11185814e-04 ** NO ** 2nd-Deriv -2.64132448e-04 ** NO ** 3rd-Deriv 1.55934714e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 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 tolernace 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-AcEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEs.dat") ==> Suspected discontinuity encountered at r=1.91999993e+00 (|T^5| = 1.08416116e+00) ==> Suspected discontinuity encountered at r=1.92999993e+00 (|T^5| = 1.02766044e+00) ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 5.43824244e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12999809e+00 -9.82485112e-01 34 68 none Cutoff separation: 1.47176500e+01 -2.54889577e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.54889577e-12 yes 1st-Deriv 3.91335404e-04 ** NO ** 2nd-Deriv -1.86048777e-04 ** NO ** 3rd-Deriv 1.01060767e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 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 tolernace 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-AcEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEu.dat") ==> Suspected discontinuity encountered at r=1.46849990e+01 (|T^5| = 5.96274489e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999494e+00 -1.89886953e+00 32 64 none Cutoff separation: 9.69299999e+00 -5.93794306e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93794306e-12 yes 1st-Deriv 1.14839042e-03 ** NO ** 2nd-Deriv -8.28986580e-04 ** NO ** 3rd-Deriv 6.83728273e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 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 tolernace 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-AcF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 1.71657393e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.49712832e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.30699664e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.14210737e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.35768349e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.03916189e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.76947669e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.53516644e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.33136187e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.16141564e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.00614008e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 8.79675037e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 7.66066377e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 6.68166448e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 5.83495983e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 5.11504381e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 4.45818151e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 3.92269897e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 3.41807254e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 3.02304362e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 2.63137775e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 2.33175285e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 2.03577548e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 1.80394126e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 1.58029377e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.40142412e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.22982469e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.08822153e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.36317838e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999602e+00 -1.63074492e+00 33 66 none Cutoff separation: 1.23656950e+01 -1.84865166e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84865166e-12 yes 1st-Deriv 7.73078384e-04 ** NO ** 2nd-Deriv -4.37442677e-04 ** NO ** 3rd-Deriv 2.82811372e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 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 tolernace 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-AcFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFe.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 3.10436553e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 2.78316492e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 2.48576550e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.21871257e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 1.98809331e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 1.77502736e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 1.59186429e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.42795735e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.28480733e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.13635888e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.03966299e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 3.70074521e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81999652e+00 -1.22182181e+00 35 70 none Cutoff separation: 1.36129500e+01 -7.94195005e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.94195005e-13 yes 1st-Deriv 5.26154491e-04 ** NO ** 2nd-Deriv -2.70443895e-04 ** NO ** 3rd-Deriv 1.58825112e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91000,13.61295] at 1171 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 tolernace 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-AcFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFm.dat") ==> Suspected discontinuity encountered at r=1.92999826e+00 (|T^5| = 1.09215754e+00) ==> Suspected discontinuity encountered at r=1.93999826e+00 (|T^5| = 1.01921008e+00) ==> Suspected discontinuity encountered at r=1.35799983e+01 (|T^5| = 7.31530846e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.74999561e+00 -9.17563114e-01 36 72 none Cutoff separation: 1.69271000e+01 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 3.17768299e-04 ** NO ** 2nd-Deriv -1.31355207e-04 ** NO ** 3rd-Deriv 6.20231254e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.37500,16.92710] at 1456 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 tolernace 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-AcFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFr.dat") ==> Suspected discontinuity encountered at r=1.68949978e+01 (|T^5| = 3.33658353e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -1.54576972e+00 33 66 none Cutoff separation: 1.20093350e+01 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 7.54538581e-04 ** NO ** 2nd-Deriv -4.39638704e-04 ** NO ** 3rd-Deriv 2.92553943e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 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 tolernace 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-AcGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcGa.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 3.75290260e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 3.25156867e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 2.91830364e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 2.62226742e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 2.34436480e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 2.05804272e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 1.86982653e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 1.64481485e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 1.49188996e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 1.32493027e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 1.17315263e+00) ==> Suspected discontinuity encountered at r=1.81499793e+00 (|T^5| = 1.08476444e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Gd -----------------------------------------------------------------------------------------------------