!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb ----------------------------------------------------------------------------------------------------- DIMER Br--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.70050346e+00 -1.92465614e-01 34 69 none Cutoff separation: 6.87141743e+00 -2.60921071e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.60921071e-16 yes 1st-Deriv 1.99605036e-03 ** NO ** 2nd-Deriv -2.28200586e-02 ** NO ** 3rd-Deriv -1.27276599e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.35025,6.87142] at 453 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") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrBr.dat") ==> Suspected discontinuity encountered at r=6.84025173e+00 (|T^5| = 1.92914383e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.71416359e+00 -2.09437841e-01 34 69 none Cutoff separation: 6.56960432e+00 -4.00850346e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -4.00849972e-12 yes 1st-Deriv 6.00459054e-03 ** NO ** 2nd-Deriv -4.94927581e-02 ** NO ** 3rd-Deriv 1.64123122e-01 ** NO ** C o n t i n u i t y Checking continuity for r = [2.35708,6.56960] at 422 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") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCl.dat") ==> Suspected discontinuity encountered at r=6.53708179e+00 (|T^5| = 9.91725626e+01) ----------------------------------------------------------------------------------------------------- DIMER Cs--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.30773326e+00 -1.32123324e-01 34 68 none Cutoff separation: 6.24298460e+00 6.39495013e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 6.39495165e-13 yes 1st-Deriv 6.86609116e-04 ** NO ** 2nd-Deriv -7.42445943e-03 ** NO ** 3rd-Deriv 4.13842837e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15387,6.24298] at 409 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 F--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96829512e+00 -1.33375394e-01 34 69 none Cutoff separation: 6.00938947e+00 -5.88130049e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.88130157e-12 yes 1st-Deriv 2.93104692e-03 ** NO ** 2nd-Deriv -2.17487818e-02 ** NO ** 3rd-Deriv 8.52029412e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98415,6.00939] at 403 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") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FF.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FF.dat") ==> Suspected discontinuity encountered at r=5.97414756e+00 (|T^5| = 1.17318117e+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: 5.18094686e+00 -1.84325288e-01 36 72 none Cutoff separation: 7.32620445e+00 1.78244023e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 1.78244023e-12 yes 1st-Deriv 2.62591082e-03 ** NO ** 2nd-Deriv -2.17978928e-02 ** NO ** 3rd-Deriv 7.04074418e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.59047,7.32620] at 474 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") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-II.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER K--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.60868815e+00 -1.51639208e-01 34 68 none Cutoff separation: 7.05126505e+00 -3.82850910e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.82850962e-12 yes 1st-Deriv 1.27114380e-03 ** NO ** 2nd-Deriv -8.67670715e-03 ** NO ** 3rd-Deriv 4.19381084e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.30434,7.05127] at 475 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 Li--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59514570e+00 -2.53449382e-01 33 68 none Cutoff separation: 6.05486804e+00 -2.52126856e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.52126843e-16 yes 1st-Deriv 1.77686796e-03 ** NO ** 2nd-Deriv -2.04044113e-02 ** NO ** 3rd-Deriv -1.04115792e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79757,6.05487] at 426 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") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LiLi.dat") ==> Suspected discontinuity encountered at r=6.01757285e+00 (|T^5| = 5.00805498e+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: 3.98221054e+00 -1.77079728e-01 34 69 none Cutoff separation: 6.46624356e+00 -2.15396588e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.15396588e-16 yes 1st-Deriv 1.11978206e-03 ** NO ** 2nd-Deriv -1.19558690e-02 ** NO ** 3rd-Deriv 3.03798561e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.99111,6.46624] at 448 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=6.43110527e+00 (|T^5| = 3.29890417e+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: 4.95795438e+00 -1.38860568e-01 36 73 none Cutoff separation: 7.33033877e+00 -2.43390293e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.43390307e-16 yes 1st-Deriv 1.19355318e-03 ** NO ** 2nd-Deriv -1.28368499e-02 ** NO ** 3rd-Deriv -8.99198931e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.47898,7.33034] at 486 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") ==> Suspected discontinuity encountered at r=7.28897719e+00 (|T^5| = 1.24861769e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.70835538e+00 -2.00762098e-01 34 68 none Cutoff separation: 6.72257807e+00 -2.33285737e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.33285631e-16 yes 1st-Deriv 3.13157632e-03 ** NO ** 2nd-Deriv -3.85271450e-02 ** NO ** 3rd-Deriv -4.38352697e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.35418,6.72258] at 437 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-BrCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCl.dat") ==> Suspected discontinuity encountered at r=6.68417769e+00 (|T^5| = 7.88808404e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62601900e+00 -5.54587915e-01 35 70 none Cutoff separation: 7.01818963e+00 -4.66309842e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.66309885e-16 yes 1st-Deriv 2.69226792e-07 yes 2nd-Deriv -1.78276582e-06 ** NO ** 3rd-Deriv 8.00607244e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81301,7.01819] 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-BrCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCs.dat") ==> Suspected discontinuity encountered at r=1.83300950e+00 (|T^5| = 1.22542193e+02) ==> Suspected discontinuity encountered at r=1.84300950e+00 (|T^5| = 2.72094361e+01) ==> Suspected discontinuity encountered at r=1.85300950e+00 (|T^5| = 7.35056023e+01) ==> Suspected discontinuity encountered at r=1.86300950e+00 (|T^5| = 9.74682239e+01) ==> Suspected discontinuity encountered at r=1.87300950e+00 (|T^5| = 1.00145990e+02) ==> Suspected discontinuity encountered at r=1.88300950e+00 (|T^5| = 6.34375945e+01) ==> Suspected discontinuity encountered at r=1.89300950e+00 (|T^5| = 8.17196727e+01) ==> Suspected discontinuity encountered at r=1.90300950e+00 (|T^5| = 4.71675710e+01) ==> Suspected discontinuity encountered at r=1.91300950e+00 (|T^5| = 5.55711153e+01) ==> Suspected discontinuity encountered at r=1.92300950e+00 (|T^5| = 2.75441634e+01) ==> Suspected discontinuity encountered at r=1.93300950e+00 (|T^5| = 7.21323534e+01) ==> Suspected discontinuity encountered at r=1.94300950e+00 (|T^5| = 2.81178959e+01) ==> Suspected discontinuity encountered at r=1.95300950e+00 (|T^5| = 5.77406978e+01) ==> Suspected discontinuity encountered at r=1.96300950e+00 (|T^5| = 4.30221004e+01) ==> Suspected discontinuity encountered at r=1.97300950e+00 (|T^5| = 3.08619053e+01) ==> Suspected discontinuity encountered at r=1.98300950e+00 (|T^5| = 4.12074063e+00) ==> Suspected discontinuity encountered at r=1.99300950e+00 (|T^5| = 4.80222880e+01) ==> Suspected discontinuity encountered at r=2.00300950e+00 (|T^5| = 9.74981868e+00) ==> Suspected discontinuity encountered at r=2.01300950e+00 (|T^5| = 3.97316600e+01) ==> Suspected discontinuity encountered at r=2.02300950e+00 (|T^5| = 3.02694037e+01) ==> Suspected discontinuity encountered at r=2.03300950e+00 (|T^5| = 1.20581920e+01) ==> Suspected discontinuity encountered at r=2.04300950e+00 (|T^5| = 1.39765927e+01) ==> Suspected discontinuity encountered at r=2.05300950e+00 (|T^5| = 2.85835123e+01) ==> Suspected discontinuity encountered at r=2.07300950e+00 (|T^5| = 2.58159956e+01) ==> Suspected discontinuity encountered at r=2.08300950e+00 (|T^5| = 1.71770170e+01) ==> Suspected discontinuity encountered at r=2.10300950e+00 (|T^5| = 1.38286484e+01) ==> Suspected discontinuity encountered at r=2.11300950e+00 (|T^5| = 1.44083981e+01) ==> Suspected discontinuity encountered at r=2.12300950e+00 (|T^5| = 3.53338350e+00) ==> Suspected discontinuity encountered at r=2.13300950e+00 (|T^5| = 1.59116805e+01) ==> Suspected discontinuity encountered at r=2.14300950e+00 (|T^5| = 7.70695436e+00) ==> Suspected discontinuity encountered at r=2.15300950e+00 (|T^5| = 5.00484024e+00) ==> Suspected discontinuity encountered at r=2.16300950e+00 (|T^5| = 1.05526246e+01) ==> Suspected discontinuity encountered at r=2.17300950e+00 (|T^5| = 5.72285102e+00) ==> Suspected discontinuity encountered at r=2.18300950e+00 (|T^5| = 4.63880152e+00) ==> Suspected discontinuity encountered at r=2.19300950e+00 (|T^5| = 9.39193616e+00) ==> Suspected discontinuity encountered at r=2.20300950e+00 (|T^5| = 2.31051710e+00) ==> Suspected discontinuity encountered at r=2.21300950e+00 (|T^5| = 6.43859390e+00) ==> Suspected discontinuity encountered at r=2.22300950e+00 (|T^5| = 7.04368121e+00) ==> Suspected discontinuity encountered at r=2.23300950e+00 (|T^5| = 1.27451996e+00) ==> Suspected discontinuity encountered at r=2.24300950e+00 (|T^5| = 4.10889229e+00) ==> Suspected discontinuity encountered at r=2.25300950e+00 (|T^5| = 5.28091384e+00) ==> Suspected discontinuity encountered at r=2.27300950e+00 (|T^5| = 5.80929399e+00) ==> Suspected discontinuity encountered at r=2.28300950e+00 (|T^5| = 4.23620014e+00) ==> Suspected discontinuity encountered at r=2.30300950e+00 (|T^5| = 2.95337623e+00) ==> Suspected discontinuity encountered at r=2.31300950e+00 (|T^5| = 2.77469048e+00) ==> Suspected discontinuity encountered at r=2.32300950e+00 (|T^5| = 1.10592174e+00) ==> Suspected discontinuity encountered at r=2.33300950e+00 (|T^5| = 4.38742650e+00) ==> Suspected discontinuity encountered at r=2.34300950e+00 (|T^5| = 2.23046619e+00) ==> Suspected discontinuity encountered at r=2.35300950e+00 (|T^5| = 1.04530880e+00) ==> Suspected discontinuity encountered at r=2.36300950e+00 (|T^5| = 1.76104760e+00) ==> Suspected discontinuity encountered at r=2.37300950e+00 (|T^5| = 1.30562881e+00) ==> Suspected discontinuity encountered at r=2.38300950e+00 (|T^5| = 1.15587908e+00) ==> Suspected discontinuity encountered at r=2.39300950e+00 (|T^5| = 2.88073128e+00) ==> Suspected discontinuity encountered at r=2.41300950e+00 (|T^5| = 1.01572272e+00) ==> Suspected discontinuity encountered at r=2.45300950e+00 (|T^5| = 1.69695765e+00) ==> Suspected discontinuity encountered at r=6.20300950e+00 (|T^5| = 1.20744926e+01) ==> Suspected discontinuity encountered at r=6.21300950e+00 (|T^5| = 6.03775700e+01) ==> Suspected discontinuity encountered at r=6.22300950e+00 (|T^5| = 1.20765580e+02) ==> Suspected discontinuity encountered at r=6.23300950e+00 (|T^5| = 1.20776254e+02) ==> Suspected discontinuity encountered at r=6.24300950e+00 (|T^5| = 6.03935856e+01) ==> Suspected discontinuity encountered at r=6.25300950e+00 (|T^5| = 1.20798341e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.33545499e+00 -1.60211637e-01 34 69 none Cutoff separation: 6.43936988e+00 3.55612532e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 3.55612532e-13 yes 1st-Deriv 2.65102552e-03 ** NO ** 2nd-Deriv -2.11760955e-02 ** NO ** 3rd-Deriv 7.54798502e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.16773,6.43937] at 428 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-BrF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrF.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrF.dat") ==> Suspected discontinuity encountered at r=6.40772749e+00 (|T^5| = 6.08300599e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.94071782e+00 -1.88350586e-01 36 73 none Cutoff separation: 7.09674375e+00 3.62776684e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 3.62776684e-12 yes 1st-Deriv 2.49466910e-03 ** NO ** 2nd-Deriv -1.99507101e-02 ** NO ** 3rd-Deriv 7.71749419e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.47036,7.09674] at 463 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-BrI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrI.dat") ==> Suspected discontinuity encountered at r=7.06035891e+00 (|T^5| = 2.68575943e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28489920e+00 -6.75300700e-01 33 66 none Cutoff separation: 6.70996411e+00 -2.22046546e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.22046546e-16 yes 1st-Deriv 8.56987711e-09 yes 2nd-Deriv -7.12230114e-08 yes 3rd-Deriv 4.08895981e-07 yes C o n t i n u i t y Checking continuity for r = [1.64245,6.70996] at 507 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-BrK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrK.dat") ==> Suspected discontinuity encountered at r=1.66244960e+00 (|T^5| = 6.83282143e+00) ==> Suspected discontinuity encountered at r=1.67244960e+00 (|T^5| = 5.94369549e+00) ==> Suspected discontinuity encountered at r=1.68244960e+00 (|T^5| = 5.17503681e+00) ==> Suspected discontinuity encountered at r=1.69244960e+00 (|T^5| = 4.49978577e+00) ==> Suspected discontinuity encountered at r=1.70244960e+00 (|T^5| = 3.94690750e+00) ==> Suspected discontinuity encountered at r=1.71244960e+00 (|T^5| = 3.43713070e+00) ==> Suspected discontinuity encountered at r=1.72244960e+00 (|T^5| = 2.97040950e+00) ==> Suspected discontinuity encountered at r=1.73244960e+00 (|T^5| = 2.63272183e+00) ==> Suspected discontinuity encountered at r=1.74244960e+00 (|T^5| = 2.29118445e+00) ==> Suspected discontinuity encountered at r=1.75244960e+00 (|T^5| = 2.00561572e+00) ==> Suspected discontinuity encountered at r=1.76244960e+00 (|T^5| = 1.75678078e+00) ==> Suspected discontinuity encountered at r=1.77244960e+00 (|T^5| = 1.54096460e+00) ==> Suspected discontinuity encountered at r=1.78244960e+00 (|T^5| = 1.35157682e+00) ==> Suspected discontinuity encountered at r=1.79244960e+00 (|T^5| = 1.18665861e+00) ==> Suspected discontinuity encountered at r=1.80244960e+00 (|T^5| = 1.04263010e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrK.dat") ==> Suspected discontinuity encountered at r=1.66244960e+00 (|T^5| = 1.12263670e+02) ==> Suspected discontinuity encountered at r=1.67244960e+00 (|T^5| = 4.69067891e+01) ==> Suspected discontinuity encountered at r=1.68244960e+00 (|T^5| = 5.59189066e+01) ==> Suspected discontinuity encountered at r=1.69244960e+00 (|T^5| = 5.01876230e+01) ==> Suspected discontinuity encountered at r=1.70244960e+00 (|T^5| = 7.52033657e+01) ==> Suspected discontinuity encountered at r=1.71244960e+00 (|T^5| = 5.95436798e+01) ==> Suspected discontinuity encountered at r=1.72244960e+00 (|T^5| = 4.83397779e+01) ==> Suspected discontinuity encountered at r=1.73244960e+00 (|T^5| = 2.19207839e+01) ==> Suspected discontinuity encountered at r=1.74244960e+00 (|T^5| = 2.09448928e+01) ==> Suspected discontinuity encountered at r=1.75244960e+00 (|T^5| = 2.12939011e+01) ==> Suspected discontinuity encountered at r=1.76244960e+00 (|T^5| = 3.06149734e+01) ==> Suspected discontinuity encountered at r=1.77244960e+00 (|T^5| = 2.76838741e+01) ==> Suspected discontinuity encountered at r=1.78244960e+00 (|T^5| = 2.11941652e+01) ==> Suspected discontinuity encountered at r=1.79244960e+00 (|T^5| = 1.13884890e+01) ==> Suspected discontinuity encountered at r=1.80244960e+00 (|T^5| = 7.73760377e+00) ==> Suspected discontinuity encountered at r=1.81244960e+00 (|T^5| = 9.42201758e+00) ==> Suspected discontinuity encountered at r=1.82244960e+00 (|T^5| = 1.22724573e+01) ==> Suspected discontinuity encountered at r=1.83244960e+00 (|T^5| = 1.33442781e+01) ==> Suspected discontinuity encountered at r=1.84244960e+00 (|T^5| = 9.43715209e+00) ==> Suspected discontinuity encountered at r=1.85244960e+00 (|T^5| = 6.11004759e+00) ==> Suspected discontinuity encountered at r=1.86244960e+00 (|T^5| = 2.83225891e+00) ==> Suspected discontinuity encountered at r=1.87244960e+00 (|T^5| = 4.32276355e+00) ==> Suspected discontinuity encountered at r=1.88244960e+00 (|T^5| = 4.91608840e+00) ==> Suspected discontinuity encountered at r=1.89244960e+00 (|T^5| = 6.50254722e+00) ==> Suspected discontinuity encountered at r=1.90244960e+00 (|T^5| = 4.32025633e+00) ==> Suspected discontinuity encountered at r=1.91244960e+00 (|T^5| = 3.30243237e+00) ==> Suspected discontinuity encountered at r=1.92244960e+00 (|T^5| = 1.06040051e+00) ==> Suspected discontinuity encountered at r=1.93244960e+00 (|T^5| = 2.00474192e+00) ==> Suspected discontinuity encountered at r=1.94244960e+00 (|T^5| = 2.00679065e+00) ==> Suspected discontinuity encountered at r=1.95244960e+00 (|T^5| = 3.15233403e+00) ==> Suspected discontinuity encountered at r=1.96244960e+00 (|T^5| = 2.06034653e+00) ==> Suspected discontinuity encountered at r=1.97244960e+00 (|T^5| = 1.77056913e+00) ==> Suspected discontinuity encountered at r=2.01244960e+00 (|T^5| = 1.49905055e+00) ==> Suspected discontinuity encountered at r=2.02244960e+00 (|T^5| = 1.03590394e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrK.dat") ==> Suspected discontinuity encountered at r=1.66244960e+00 (|T^5| = 2.49132803e+04) ==> Suspected discontinuity encountered at r=1.67244960e+00 (|T^5| = 9.07041908e+03) ==> Suspected discontinuity encountered at r=1.68244960e+00 (|T^5| = 6.64855015e+03) ==> Suspected discontinuity encountered at r=1.69244960e+00 (|T^5| = 1.76284903e+04) ==> Suspected discontinuity encountered at r=1.70244960e+00 (|T^5| = 1.00160982e+04) ==> Suspected discontinuity encountered at r=1.71244960e+00 (|T^5| = 2.18494840e+03) ==> Suspected discontinuity encountered at r=1.72244960e+00 (|T^5| = 1.29025365e+04) ==> Suspected discontinuity encountered at r=1.73244960e+00 (|T^5| = 4.51098974e+03) ==> Suspected discontinuity encountered at r=1.74244960e+00 (|T^5| = 2.31555970e+03) ==> Suspected discontinuity encountered at r=1.75244960e+00 (|T^5| = 9.16663870e+03) ==> Suspected discontinuity encountered at r=1.76244960e+00 (|T^5| = 1.93537014e+03) ==> Suspected discontinuity encountered at r=1.77244960e+00 (|T^5| = 8.20418387e+02) ==> Suspected discontinuity encountered at r=1.78244960e+00 (|T^5| = 4.37545412e+03) ==> Suspected discontinuity encountered at r=1.79244960e+00 (|T^5| = 3.35193183e+03) ==> Suspected discontinuity encountered at r=1.80244960e+00 (|T^5| = 7.33691307e+02) ==> Suspected discontinuity encountered at r=1.81244960e+00 (|T^5| = 4.54996537e+03) ==> Suspected discontinuity encountered at r=1.82244960e+00 (|T^5| = 2.11591623e+02) ==> Suspected discontinuity encountered at r=1.83244960e+00 (|T^5| = 9.96208548e+02) ==> Suspected discontinuity encountered at r=1.84244960e+00 (|T^5| = 1.01802745e+03) ==> Suspected discontinuity encountered at r=1.85244960e+00 (|T^5| = 2.19515533e+03) ==> Suspected discontinuity encountered at r=1.86244960e+00 (|T^5| = 9.20509244e+01) ==> Suspected discontinuity encountered at r=1.87244960e+00 (|T^5| = 2.40254934e+03) ==> Suspected discontinuity encountered at r=1.88244960e+00 (|T^5| = 5.39715230e+02) ==> Suspected discontinuity encountered at r=1.89244960e+00 (|T^5| = 4.56268047e+02) ==> Suspected discontinuity encountered at r=1.90244960e+00 (|T^5| = 1.42930309e+02) ==> Suspected discontinuity encountered at r=1.91244960e+00 (|T^5| = 1.26742303e+03) ==> Suspected discontinuity encountered at r=1.92244960e+00 (|T^5| = 1.36150818e+02) ==> Suspected discontinuity encountered at r=1.93244960e+00 (|T^5| = 1.26723613e+03) ==> Suspected discontinuity encountered at r=1.94244960e+00 (|T^5| = 3.50108786e+02) ==> Suspected discontinuity encountered at r=1.95244960e+00 (|T^5| = 5.36449089e+01) ==> Suspected discontinuity encountered at r=1.96244960e+00 (|T^5| = 3.79323193e+02) ==> Suspected discontinuity encountered at r=1.97244960e+00 (|T^5| = 6.32516145e+02) ==> Suspected discontinuity encountered at r=1.98244960e+00 (|T^5| = 1.90101582e+02) ==> Suspected discontinuity encountered at r=1.99244960e+00 (|T^5| = 6.45128142e+02) ==> Suspected discontinuity encountered at r=2.00244960e+00 (|T^5| = 1.27827401e+02) ==> Suspected discontinuity encountered at r=2.01244960e+00 (|T^5| = 1.30582769e+02) ==> Suspected discontinuity encountered at r=2.02244960e+00 (|T^5| = 3.12428345e+02) ==> Suspected discontinuity encountered at r=2.03244960e+00 (|T^5| = 2.54570068e+02) ==> Suspected discontinuity encountered at r=2.04244960e+00 (|T^5| = 1.77108856e+02) ==> Suspected discontinuity encountered at r=2.05244960e+00 (|T^5| = 3.19161121e+02) ==> Suspected discontinuity encountered at r=2.06244960e+00 (|T^5| = 7.98434124e+00) ==> Suspected discontinuity encountered at r=2.07244960e+00 (|T^5| = 1.63671306e+02) ==> Suspected discontinuity encountered at r=2.08244960e+00 (|T^5| = 1.97289629e+02) ==> Suspected discontinuity encountered at r=2.09244960e+00 (|T^5| = 7.17264516e+01) ==> Suspected discontinuity encountered at r=2.10244960e+00 (|T^5| = 1.33827315e+02) ==> Suspected discontinuity encountered at r=2.11244960e+00 (|T^5| = 1.52712289e+02) ==> Suspected discontinuity encountered at r=2.12244960e+00 (|T^5| = 3.37696769e+01) ==> Suspected discontinuity encountered at r=2.13244960e+00 (|T^5| = 1.32914777e+02) ==> Suspected discontinuity encountered at r=2.14244960e+00 (|T^5| = 1.07351615e+02) ==> Suspected discontinuity encountered at r=2.16244960e+00 (|T^5| = 8.66912831e+01) ==> Suspected discontinuity encountered at r=2.17244960e+00 (|T^5| = 6.93126239e+01) ==> Suspected discontinuity encountered at r=2.18244960e+00 (|T^5| = 3.77654441e+01) ==> Suspected discontinuity encountered at r=2.19244960e+00 (|T^5| = 8.86999671e+01) ==> Suspected discontinuity encountered at r=2.20244960e+00 (|T^5| = 5.05026233e+01) ==> Suspected discontinuity encountered at r=2.21244960e+00 (|T^5| = 1.89111104e+01) ==> Suspected discontinuity encountered at r=2.22244960e+00 (|T^5| = 4.90289266e+01) ==> Suspected discontinuity encountered at r=2.23244960e+00 (|T^5| = 2.85462028e+01) ==> Suspected discontinuity encountered at r=2.24244960e+00 (|T^5| = 2.90220485e+01) ==> Suspected discontinuity encountered at r=2.25244960e+00 (|T^5| = 5.14602842e+01) ==> Suspected discontinuity encountered at r=2.26244960e+00 (|T^5| = 1.86649472e+01) ==> Suspected discontinuity encountered at r=2.27244960e+00 (|T^5| = 1.87603249e+01) ==> Suspected discontinuity encountered at r=2.28244960e+00 (|T^5| = 2.36168749e+01) ==> Suspected discontinuity encountered at r=2.29244960e+00 (|T^5| = 9.41201369e+00) ==> Suspected discontinuity encountered at r=2.30244960e+00 (|T^5| = 1.89446986e+01) ==> Suspected discontinuity encountered at r=2.31244960e+00 (|T^5| = 2.63006453e+01) ==> Suspected discontinuity encountered at r=2.32244960e+00 (|T^5| = 2.77208262e+00) ==> Suspected discontinuity encountered at r=2.33244960e+00 (|T^5| = 1.40343739e+01) ==> Suspected discontinuity encountered at r=2.34244960e+00 (|T^5| = 9.55483130e+00) ==> Suspected discontinuity encountered at r=2.35244960e+00 (|T^5| = 1.59166635e+00) ==> Suspected discontinuity encountered at r=2.36244960e+00 (|T^5| = 1.12940530e+01) ==> Suspected discontinuity encountered at r=2.37244960e+00 (|T^5| = 1.20167947e+01) ==> Suspected discontinuity encountered at r=2.38244960e+00 (|T^5| = 3.38301838e+00) ==> Suspected discontinuity encountered at r=2.39244960e+00 (|T^5| = 9.25386194e+00) ==> Suspected discontinuity encountered at r=2.40244960e+00 (|T^5| = 2.93438971e+00) ==> Suspected discontinuity encountered at r=2.42244960e+00 (|T^5| = 6.26821829e+00) ==> Suspected discontinuity encountered at r=2.43244960e+00 (|T^5| = 4.78925963e+00) ==> Suspected discontinuity encountered at r=2.44244960e+00 (|T^5| = 4.67786167e+00) ==> Suspected discontinuity encountered at r=2.45244960e+00 (|T^5| = 5.58891059e+00) ==> Suspected discontinuity encountered at r=2.47244960e+00 (|T^5| = 1.02968991e+00) ==> Suspected discontinuity encountered at r=2.48244960e+00 (|T^5| = 3.22792123e+00) ==> Suspected discontinuity encountered at r=2.49244960e+00 (|T^5| = 1.50397002e+00) ==> Suspected discontinuity encountered at r=2.50244960e+00 (|T^5| = 4.01269776e+00) ==> Suspected discontinuity encountered at r=2.51244960e+00 (|T^5| = 3.10520484e+00) ==> Suspected discontinuity encountered at r=2.54244960e+00 (|T^5| = 1.50331264e+00) ==> Suspected discontinuity encountered at r=2.56244960e+00 (|T^5| = 2.81238790e+00) ==> Suspected discontinuity encountered at r=2.57244960e+00 (|T^5| = 1.49605730e+00) ==> Suspected discontinuity encountered at r=2.62244960e+00 (|T^5| = 1.74096788e+00) ==> Suspected discontinuity encountered at r=5.67244960e+00 (|T^5| = 3.16173052e+00) ==> Suspected discontinuity encountered at r=5.68244960e+00 (|T^5| = 1.58067559e+01) ==> Suspected discontinuity encountered at r=5.69244960e+00 (|T^5| = 3.16096130e+01) ==> Suspected discontinuity encountered at r=5.70244960e+00 (|T^5| = 3.16056037e+01) ==> Suspected discontinuity encountered at r=5.71244960e+00 (|T^5| = 1.58007389e+01) ==> Suspected discontinuity encountered at r=5.72244960e+00 (|T^5| = 3.15972291e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66949368e+00 -8.58272437e-01 32 64 none Cutoff separation: 6.13961254e+00 -2.22010512e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22010512e-16 yes 1st-Deriv 4.35075653e-08 yes 2nd-Deriv -9.07030152e-07 yes 3rd-Deriv 7.13841631e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33475,6.13961] at 481 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-BrLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLi.dat") ==> Suspected discontinuity encountered at r=1.35474684e+00 (|T^5| = 1.56630751e+00) ==> Suspected discontinuity encountered at r=1.36474684e+00 (|T^5| = 1.34773167e+00) ==> Suspected discontinuity encountered at r=1.37474684e+00 (|T^5| = 1.16127208e+00) ==> Suspected discontinuity encountered at r=1.38474684e+00 (|T^5| = 1.00177860e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLi.dat") ==> Suspected discontinuity encountered at r=1.35474684e+00 (|T^5| = 2.65205502e+01) ==> Suspected discontinuity encountered at r=1.36474684e+00 (|T^5| = 2.26538468e+01) ==> Suspected discontinuity encountered at r=1.37474684e+00 (|T^5| = 1.04196303e+01) ==> Suspected discontinuity encountered at r=1.38474684e+00 (|T^5| = 1.24818180e+01) ==> Suspected discontinuity encountered at r=1.39474684e+00 (|T^5| = 1.08323808e+01) ==> Suspected discontinuity encountered at r=1.40474684e+00 (|T^5| = 1.49999111e+01) ==> Suspected discontinuity encountered at r=1.41474684e+00 (|T^5| = 1.11475323e+01) ==> Suspected discontinuity encountered at r=1.42474684e+00 (|T^5| = 9.38987978e+00) ==> Suspected discontinuity encountered at r=1.43474684e+00 (|T^5| = 4.34932432e+00) ==> Suspected discontinuity encountered at r=1.44474684e+00 (|T^5| = 4.51687265e+00) ==> Suspected discontinuity encountered at r=1.45474684e+00 (|T^5| = 4.21653961e+00) ==> Suspected discontinuity encountered at r=1.46474684e+00 (|T^5| = 5.92117734e+00) ==> Suspected discontinuity encountered at r=1.47474684e+00 (|T^5| = 4.96758003e+00) ==> Suspected discontinuity encountered at r=1.48474684e+00 (|T^5| = 3.97167059e+00) ==> Suspected discontinuity encountered at r=1.49474684e+00 (|T^5| = 2.01917616e+00) ==> Suspected discontinuity encountered at r=1.50474684e+00 (|T^5| = 1.60385146e+00) ==> Suspected discontinuity encountered at r=1.51474684e+00 (|T^5| = 1.73669453e+00) ==> Suspected discontinuity encountered at r=1.52474684e+00 (|T^5| = 2.33277615e+00) ==> Suspected discontinuity encountered at r=1.53474684e+00 (|T^5| = 2.31636083e+00) ==> Suspected discontinuity encountered at r=1.54474684e+00 (|T^5| = 1.71611782e+00) ==> Suspected discontinuity encountered at r=1.55474684e+00 (|T^5| = 1.01409857e+00) ==> Suspected discontinuity encountered at r=1.59474684e+00 (|T^5| = 1.11395525e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLi.dat") ==> Suspected discontinuity encountered at r=1.35474684e+00 (|T^5| = 1.94291995e+03) ==> Suspected discontinuity encountered at r=1.36474684e+00 (|T^5| = 4.13572036e+03) ==> Suspected discontinuity encountered at r=1.37474684e+00 (|T^5| = 1.41899772e+03) ==> Suspected discontinuity encountered at r=1.38474684e+00 (|T^5| = 1.68664690e+03) ==> Suspected discontinuity encountered at r=1.39474684e+00 (|T^5| = 3.06765912e+03) ==> Suspected discontinuity encountered at r=1.40474684e+00 (|T^5| = 1.45655815e+03) ==> Suspected discontinuity encountered at r=1.41474684e+00 (|T^5| = 4.91855862e+02) ==> Suspected discontinuity encountered at r=1.42474684e+00 (|T^5| = 2.03416905e+03) ==> Suspected discontinuity encountered at r=1.43474684e+00 (|T^5| = 7.12814816e+02) ==> Suspected discontinuity encountered at r=1.44474684e+00 (|T^5| = 3.48762232e+02) ==> Suspected discontinuity encountered at r=1.45474684e+00 (|T^5| = 1.43896296e+03) ==> Suspected discontinuity encountered at r=1.46474684e+00 (|T^5| = 8.04325985e+02) ==> Suspected discontinuity encountered at r=1.47474684e+00 (|T^5| = 5.86173425e+01) ==> Suspected discontinuity encountered at r=1.48474684e+00 (|T^5| = 9.56570841e+02) ==> Suspected discontinuity encountered at r=1.49474684e+00 (|T^5| = 3.78171591e+02) ==> Suspected discontinuity encountered at r=1.50474684e+00 (|T^5| = 2.49635868e+01) ==> Suspected discontinuity encountered at r=1.51474684e+00 (|T^5| = 6.78708631e+02) ==> Suspected discontinuity encountered at r=1.52474684e+00 (|T^5| = 4.36385280e+02) ==> Suspected discontinuity encountered at r=1.53474684e+00 (|T^5| = 3.71449954e+01) ==> Suspected discontinuity encountered at r=1.54474684e+00 (|T^5| = 4.22139192e+02) ==> Suspected discontinuity encountered at r=1.55474684e+00 (|T^5| = 2.17671628e+02) ==> Suspected discontinuity encountered at r=1.56474684e+00 (|T^5| = 8.80378293e+01) ==> Suspected discontinuity encountered at r=1.57474684e+00 (|T^5| = 3.13715262e+02) ==> Suspected discontinuity encountered at r=1.58474684e+00 (|T^5| = 2.36339397e+02) ==> Suspected discontinuity encountered at r=1.59474684e+00 (|T^5| = 4.52927186e+01) ==> Suspected discontinuity encountered at r=1.60474684e+00 (|T^5| = 1.74751133e+02) ==> Suspected discontinuity encountered at r=1.61474684e+00 (|T^5| = 1.31832492e+02) ==> Suspected discontinuity encountered at r=1.62474684e+00 (|T^5| = 6.89566587e+01) ==> Suspected discontinuity encountered at r=1.63474684e+00 (|T^5| = 1.36911061e+02) ==> Suspected discontinuity encountered at r=1.64474684e+00 (|T^5| = 1.28753947e+02) ==> Suspected discontinuity encountered at r=1.65474684e+00 (|T^5| = 3.60038029e+01) ==> Suspected discontinuity encountered at r=1.66474684e+00 (|T^5| = 6.72268364e+01) ==> Suspected discontinuity encountered at r=1.67474684e+00 (|T^5| = 8.05451608e+01) ==> Suspected discontinuity encountered at r=1.68474684e+00 (|T^5| = 4.21302472e+01) ==> Suspected discontinuity encountered at r=1.69474684e+00 (|T^5| = 5.41141342e+01) ==> Suspected discontinuity encountered at r=1.70474684e+00 (|T^5| = 7.29848371e+01) ==> Suspected discontinuity encountered at r=1.71474684e+00 (|T^5| = 2.49510733e+01) ==> Suspected discontinuity encountered at r=1.72474684e+00 (|T^5| = 2.82051430e+01) ==> Suspected discontinuity encountered at r=1.73474684e+00 (|T^5| = 4.64107726e+01) ==> Suspected discontinuity encountered at r=1.74474684e+00 (|T^5| = 2.34235378e+01) ==> Suspected discontinuity encountered at r=1.75474684e+00 (|T^5| = 3.10479841e+01) ==> Suspected discontinuity encountered at r=1.76474684e+00 (|T^5| = 3.03785149e+01) ==> Suspected discontinuity encountered at r=1.77474684e+00 (|T^5| = 4.66900876e+00) ==> Suspected discontinuity encountered at r=1.78474684e+00 (|T^5| = 2.62560616e+00) ==> Suspected discontinuity encountered at r=1.79474684e+00 (|T^5| = 2.58865563e+01) ==> Suspected discontinuity encountered at r=1.80474684e+00 (|T^5| = 1.50881100e+01) ==> Suspected discontinuity encountered at r=1.81474684e+00 (|T^5| = 1.51054848e+01) ==> Suspected discontinuity encountered at r=1.82474684e+00 (|T^5| = 1.52346010e+01) ==> Suspected discontinuity encountered at r=1.83474684e+00 (|T^5| = 2.72709103e+00) ==> Suspected discontinuity encountered at r=1.84474684e+00 (|T^5| = 7.46251770e+00) ==> Suspected discontinuity encountered at r=1.85474684e+00 (|T^5| = 1.10764681e+01) ==> Suspected discontinuity encountered at r=1.86474684e+00 (|T^5| = 1.05638199e+01) ==> Suspected discontinuity encountered at r=1.87474684e+00 (|T^5| = 6.90431202e+00) ==> Suspected discontinuity encountered at r=1.88474684e+00 (|T^5| = 9.28377448e+00) ==> Suspected discontinuity encountered at r=1.89474684e+00 (|T^5| = 4.74089545e+00) ==> Suspected discontinuity encountered at r=1.90474684e+00 (|T^5| = 5.50872433e+00) ==> Suspected discontinuity encountered at r=1.91474684e+00 (|T^5| = 2.99950308e+00) ==> Suspected discontinuity encountered at r=1.92474684e+00 (|T^5| = 7.24062046e+00) ==> Suspected discontinuity encountered at r=1.93474684e+00 (|T^5| = 2.85412951e+00) ==> Suspected discontinuity encountered at r=1.94474684e+00 (|T^5| = 6.01603170e+00) ==> Suspected discontinuity encountered at r=1.95474684e+00 (|T^5| = 4.09769608e+00) ==> Suspected discontinuity encountered at r=1.96474684e+00 (|T^5| = 2.89660163e+00) ==> Suspected discontinuity encountered at r=1.98474684e+00 (|T^5| = 4.55208187e+00) ==> Suspected discontinuity encountered at r=2.00474684e+00 (|T^5| = 3.82863058e+00) ==> Suspected discontinuity encountered at r=2.01474684e+00 (|T^5| = 2.70656045e+00) ==> Suspected discontinuity encountered at r=2.02474684e+00 (|T^5| = 1.05141705e+00) ==> Suspected discontinuity encountered at r=2.03474684e+00 (|T^5| = 1.24568822e+00) ==> Suspected discontinuity encountered at r=2.04474684e+00 (|T^5| = 2.54937033e+00) ==> Suspected discontinuity encountered at r=2.06474684e+00 (|T^5| = 2.30786435e+00) ==> Suspected discontinuity encountered at r=2.07474684e+00 (|T^5| = 1.42764172e+00) ==> Suspected discontinuity encountered at r=2.09474684e+00 (|T^5| = 1.17309237e+00) ==> Suspected discontinuity encountered at r=2.10474684e+00 (|T^5| = 1.20567656e+00) ==> Suspected discontinuity encountered at r=2.12474684e+00 (|T^5| = 1.32445142e+00) ==> Suspected discontinuity encountered at r=4.72474684e+00 (|T^5| = 5.25301185e+00) ==> Suspected discontinuity encountered at r=4.73474684e+00 (|T^5| = 2.65792752e+01) ==> Suspected discontinuity encountered at r=4.74474684e+00 (|T^5| = 5.41078453e+01) ==> Suspected discontinuity encountered at r=4.75474684e+00 (|T^5| = 5.56992841e+01) ==> Suspected discontinuity encountered at r=4.76474684e+00 (|T^5| = 2.94483680e+01) ==> Suspected discontinuity encountered at r=4.77474684e+00 (|T^5| = 6.85196280e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72900739e+00 -8.07156177e-01 32 64 none Cutoff separation: 6.38355494e+00 -2.24528499e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.24528500e-16 yes 1st-Deriv 1.97208373e-08 yes 2nd-Deriv -1.78993856e-07 yes 3rd-Deriv 1.19486919e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36450,6.38355] at 502 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-BrNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNa.dat") ==> Suspected discontinuity encountered at r=5.14450369e+00 (|T^5| = 1.49218052e+00) ==> Suspected discontinuity encountered at r=5.15450369e+00 (|T^5| = 3.00003349e+00) ==> Suspected discontinuity encountered at r=5.16450369e+00 (|T^5| = 3.01606681e+00) ==> Suspected discontinuity encountered at r=5.17450369e+00 (|T^5| = 1.51623727e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNa.dat") ==> Suspected discontinuity encountered at r=1.38450369e+00 (|T^5| = 3.05501797e+00) ==> Suspected discontinuity encountered at r=1.39450369e+00 (|T^5| = 2.41861826e+00) ==> Suspected discontinuity encountered at r=1.41450369e+00 (|T^5| = 2.29547262e+00) ==> Suspected discontinuity encountered at r=1.42450369e+00 (|T^5| = 1.45779974e+00) ==> Suspected discontinuity encountered at r=1.44450369e+00 (|T^5| = 1.70217338e+00) ==> Suspected discontinuity encountered at r=1.45450369e+00 (|T^5| = 1.55960607e+00) ==> Suspected discontinuity encountered at r=1.47450369e+00 (|T^5| = 1.12579603e+00) ==> Suspected discontinuity encountered at r=1.48450369e+00 (|T^5| = 1.01157631e+00) ==> Suspected discontinuity encountered at r=1.51450369e+00 (|T^5| = 1.00651421e+00) ==> Suspected discontinuity encountered at r=5.13450369e+00 (|T^5| = 1.47268704e+02) ==> Suspected discontinuity encountered at r=5.14450369e+00 (|T^5| = 7.36378973e+02) ==> Suspected discontinuity encountered at r=5.15450369e+00 (|T^5| = 1.47283017e+03) ==> Suspected discontinuity encountered at r=5.16450369e+00 (|T^5| = 1.47290373e+03) ==> Suspected discontinuity encountered at r=5.17450369e+00 (|T^5| = 7.36489323e+02) ==> Suspected discontinuity encountered at r=5.18450369e+00 (|T^5| = 1.47305496e+02) ----------------------------------------------------------------------------------------------------- DIMER Br--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42468204e+00 -6.44948617e-01 33 66 none Cutoff separation: 6.84867767e+00 -2.18797883e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.18797884e-16 yes 1st-Deriv 1.47954205e-09 yes 2nd-Deriv -9.85060272e-09 yes 3rd-Deriv 5.12793105e-08 yes C o n t i n u i t y Checking continuity for r = [1.71234,6.84868] at 514 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-BrRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRb.dat") ==> Suspected discontinuity encountered at r=1.73234102e+00 (|T^5| = 1.48265041e+00) ==> Suspected discontinuity encountered at r=1.74234102e+00 (|T^5| = 3.69690887e+00) ==> Suspected discontinuity encountered at r=1.75234102e+00 (|T^5| = 3.13768080e+00) ==> Suspected discontinuity encountered at r=1.76234102e+00 (|T^5| = 6.64363857e+00) ==> Suspected discontinuity encountered at r=1.77234102e+00 (|T^5| = 4.44719964e+00) ==> Suspected discontinuity encountered at r=1.78234102e+00 (|T^5| = 4.00294366e+00) ==> Suspected discontinuity encountered at r=1.80234102e+00 (|T^5| = 1.52995046e+00) ==> Suspected discontinuity encountered at r=1.81234102e+00 (|T^5| = 1.36307948e+00) ==> Suspected discontinuity encountered at r=1.82234102e+00 (|T^5| = 3.03547516e+00) ==> Suspected discontinuity encountered at r=1.83234102e+00 (|T^5| = 2.34367691e+00) ==> Suspected discontinuity encountered at r=1.84234102e+00 (|T^5| = 2.00351511e+00) ==> Suspected discontinuity encountered at r=1.88234102e+00 (|T^5| = 1.34861530e+00) ==> Suspected discontinuity encountered at r=1.89234102e+00 (|T^5| = 1.27997612e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRb.dat") ==> Suspected discontinuity encountered at r=1.73234102e+00 (|T^5| = 1.07286695e+03) ==> Suspected discontinuity encountered at r=1.74234102e+00 (|T^5| = 1.50783037e+03) ==> Suspected discontinuity encountered at r=1.75234102e+00 (|T^5| = 1.61881995e+03) ==> Suspected discontinuity encountered at r=1.76234102e+00 (|T^5| = 3.05850248e+02) ==> Suspected discontinuity encountered at r=1.77234102e+00 (|T^5| = 2.72780450e+00) ==> Suspected discontinuity encountered at r=1.78234102e+00 (|T^5| = 1.28805531e+03) ==> Suspected discontinuity encountered at r=1.79234102e+00 (|T^5| = 7.12151080e+02) ==> Suspected discontinuity encountered at r=1.80234102e+00 (|T^5| = 7.27048573e+02) ==> Suspected discontinuity encountered at r=1.81234102e+00 (|T^5| = 7.76068080e+02) ==> Suspected discontinuity encountered at r=1.82234102e+00 (|T^5| = 8.11291635e+01) ==> Suspected discontinuity encountered at r=1.83234102e+00 (|T^5| = 3.21434293e+02) ==> Suspected discontinuity encountered at r=1.84234102e+00 (|T^5| = 5.67197052e+02) ==> Suspected discontinuity encountered at r=1.85234102e+00 (|T^5| = 4.93596927e+02) ==> Suspected discontinuity encountered at r=1.86234102e+00 (|T^5| = 3.29233908e+02) ==> Suspected discontinuity encountered at r=1.87234102e+00 (|T^5| = 4.56210748e+02) ==> Suspected discontinuity encountered at r=1.88234102e+00 (|T^5| = 2.00751854e+02) ==> Suspected discontinuity encountered at r=1.89234102e+00 (|T^5| = 2.54144175e+02) ==> Suspected discontinuity encountered at r=1.90234102e+00 (|T^5| = 1.64483319e+02) ==> Suspected discontinuity encountered at r=1.91234102e+00 (|T^5| = 3.39108059e+02) ==> Suspected discontinuity encountered at r=1.92234102e+00 (|T^5| = 1.35048433e+02) ==> Suspected discontinuity encountered at r=1.93234102e+00 (|T^5| = 2.89844920e+02) ==> Suspected discontinuity encountered at r=1.94234102e+00 (|T^5| = 1.83155744e+02) ==> Suspected discontinuity encountered at r=1.95234102e+00 (|T^5| = 1.37352512e+02) ==> Suspected discontinuity encountered at r=1.96234102e+00 (|T^5| = 5.09900839e+00) ==> Suspected discontinuity encountered at r=1.97234102e+00 (|T^5| = 2.14556435e+02) ==> Suspected discontinuity encountered at r=1.98234102e+00 (|T^5| = 4.33137865e+01) ==> Suspected discontinuity encountered at r=1.99234102e+00 (|T^5| = 1.82529263e+02) ==> Suspected discontinuity encountered at r=2.00234102e+00 (|T^5| = 1.23573259e+02) ==> Suspected discontinuity encountered at r=2.01234102e+00 (|T^5| = 5.16264335e+01) ==> Suspected discontinuity encountered at r=2.02234102e+00 (|T^5| = 5.41228357e+01) ==> Suspected discontinuity encountered at r=2.03234102e+00 (|T^5| = 1.21243093e+02) ==> Suspected discontinuity encountered at r=2.04234102e+00 (|T^5| = 2.34593117e+00) ==> Suspected discontinuity encountered at r=2.05234102e+00 (|T^5| = 1.09597399e+02) ==> Suspected discontinuity encountered at r=2.06234102e+00 (|T^5| = 6.61485100e+01) ==> Suspected discontinuity encountered at r=2.07234102e+00 (|T^5| = 2.68408456e+00) ==> Suspected discontinuity encountered at r=2.08234102e+00 (|T^5| = 5.35305366e+01) ==> Suspected discontinuity encountered at r=2.09234102e+00 (|T^5| = 5.83053329e+01) ==> Suspected discontinuity encountered at r=2.10234102e+00 (|T^5| = 1.38884710e+01) ==> Suspected discontinuity encountered at r=2.11234102e+00 (|T^5| = 6.27290476e+01) ==> Suspected discontinuity encountered at r=2.12234102e+00 (|T^5| = 2.75973332e+01) ==> Suspected discontinuity encountered at r=2.13234102e+00 (|T^5| = 1.81737781e+01) ==> Suspected discontinuity encountered at r=2.14234102e+00 (|T^5| = 3.90963775e+01) ==> Suspected discontinuity encountered at r=2.15234102e+00 (|T^5| = 2.21441789e+01) ==> Suspected discontinuity encountered at r=2.16234102e+00 (|T^5| = 1.72487821e+01) ==> Suspected discontinuity encountered at r=2.17234102e+00 (|T^5| = 3.45685481e+01) ==> Suspected discontinuity encountered at r=2.18234102e+00 (|T^5| = 7.41262140e+00) ==> Suspected discontinuity encountered at r=2.19234102e+00 (|T^5| = 2.22893723e+01) ==> Suspected discontinuity encountered at r=2.20234102e+00 (|T^5| = 2.48026109e+01) ==> Suspected discontinuity encountered at r=2.21234102e+00 (|T^5| = 4.99212058e+00) ==> Suspected discontinuity encountered at r=2.22234102e+00 (|T^5| = 1.43946205e+01) ==> Suspected discontinuity encountered at r=2.23234102e+00 (|T^5| = 1.81697236e+01) ==> Suspected discontinuity encountered at r=2.24234102e+00 (|T^5| = 1.16269870e+00) ==> Suspected discontinuity encountered at r=2.25234102e+00 (|T^5| = 1.89456010e+01) ==> Suspected discontinuity encountered at r=2.26234102e+00 (|T^5| = 1.40951338e+01) ==> Suspected discontinuity encountered at r=2.27234102e+00 (|T^5| = 1.60970027e+00) ==> Suspected discontinuity encountered at r=2.28234102e+00 (|T^5| = 9.82599870e+00) ==> Suspected discontinuity encountered at r=2.29234102e+00 (|T^5| = 8.97471756e+00) ==> Suspected discontinuity encountered at r=2.30234102e+00 (|T^5| = 3.63607249e+00) ==> Suspected discontinuity encountered at r=2.31234102e+00 (|T^5| = 1.34564705e+01) ==> Suspected discontinuity encountered at r=2.32234102e+00 (|T^5| = 7.01991649e+00) ==> Suspected discontinuity encountered at r=2.33234102e+00 (|T^5| = 3.17108239e+00) ==> Suspected discontinuity encountered at r=2.34234102e+00 (|T^5| = 5.60947125e+00) ==> Suspected discontinuity encountered at r=2.35234102e+00 (|T^5| = 3.98649402e+00) ==> Suspected discontinuity encountered at r=2.36234102e+00 (|T^5| = 3.47232428e+00) ==> Suspected discontinuity encountered at r=2.37234102e+00 (|T^5| = 8.31309592e+00) ==> Suspected discontinuity encountered at r=2.38234102e+00 (|T^5| = 2.64186260e+00) ==> Suspected discontinuity encountered at r=2.39234102e+00 (|T^5| = 2.94365349e+00) ==> Suspected discontinuity encountered at r=2.40234102e+00 (|T^5| = 2.67276887e+00) ==> Suspected discontinuity encountered at r=2.41234102e+00 (|T^5| = 1.47526945e+00) ==> Suspected discontinuity encountered at r=2.42234102e+00 (|T^5| = 2.57238892e+00) ==> Suspected discontinuity encountered at r=2.43234102e+00 (|T^5| = 4.60315958e+00) ==> Suspected discontinuity encountered at r=2.45234102e+00 (|T^5| = 2.27030177e+00) ==> Suspected discontinuity encountered at r=2.46234102e+00 (|T^5| = 1.02730704e+00) ==> Suspected discontinuity encountered at r=2.48234102e+00 (|T^5| = 1.68099507e+00) ==> Suspected discontinuity encountered at r=2.49234102e+00 (|T^5| = 2.31863084e+00) ==> Suspected discontinuity encountered at r=2.51234102e+00 (|T^5| = 1.57688203e+00) ==> Suspected discontinuity encountered at r=2.55234102e+00 (|T^5| = 1.04759469e+00) ==> Suspected discontinuity encountered at r=2.57234102e+00 (|T^5| = 1.01232366e+00) ==> Suspected discontinuity encountered at r=5.92234102e+00 (|T^5| = 1.21735138e+00) ==> Suspected discontinuity encountered at r=5.94234102e+00 (|T^5| = 4.58366908e+00) ==> Suspected discontinuity encountered at r=5.95234102e+00 (|T^5| = 6.68319226e+00) ==> Suspected discontinuity encountered at r=5.96234102e+00 (|T^5| = 3.97282065e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48821632e+00 -5.90366382e-01 33 66 none Cutoff separation: 6.86312174e+00 -2.21996492e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.21996492e-16 yes 1st-Deriv 2.43822621e-07 yes 2nd-Deriv -1.92607730e-06 ** NO ** 3rd-Deriv 9.79354468e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74411,6.86312] at 512 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-ClCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCs.dat") ==> Suspected discontinuity encountered at r=1.76410816e+00 (|T^5| = 6.34989524e+00) ==> Suspected discontinuity encountered at r=1.77410816e+00 (|T^5| = 5.35009792e+01) ==> Suspected discontinuity encountered at r=1.78410816e+00 (|T^5| = 3.59554238e+01) ==> Suspected discontinuity encountered at r=1.79410816e+00 (|T^5| = 1.70106042e+01) ==> Suspected discontinuity encountered at r=1.80410816e+00 (|T^5| = 4.10583152e+01) ==> Suspected discontinuity encountered at r=1.81410816e+00 (|T^5| = 1.33369679e+00) ==> Suspected discontinuity encountered at r=1.82410816e+00 (|T^5| = 1.57443987e+01) ==> Suspected discontinuity encountered at r=1.83410816e+00 (|T^5| = 2.23364170e+01) ==> Suspected discontinuity encountered at r=1.84410816e+00 (|T^5| = 2.71491584e+01) ==> Suspected discontinuity encountered at r=1.85410816e+00 (|T^5| = 7.31473150e+00) ==> Suspected discontinuity encountered at r=1.86410816e+00 (|T^5| = 2.68420564e+01) ==> Suspected discontinuity encountered at r=1.87410816e+00 (|T^5| = 8.87112917e+00) ==> Suspected discontinuity encountered at r=1.88410816e+00 (|T^5| = 1.16856845e+01) ==> Suspected discontinuity encountered at r=1.89410816e+00 (|T^5| = 4.64920683e+00) ==> Suspected discontinuity encountered at r=1.90410816e+00 (|T^5| = 1.96629361e+01) ==> Suspected discontinuity encountered at r=1.91410816e+00 (|T^5| = 2.01330763e+00) ==> Suspected discontinuity encountered at r=1.92410816e+00 (|T^5| = 1.82641537e+01) ==> Suspected discontinuity encountered at r=1.93410816e+00 (|T^5| = 8.89580302e+00) ==> Suspected discontinuity encountered at r=1.94410816e+00 (|T^5| = 5.78061405e+00) ==> Suspected discontinuity encountered at r=1.95410816e+00 (|T^5| = 2.95141964e+00) ==> Suspected discontinuity encountered at r=1.96410816e+00 (|T^5| = 1.29530096e+01) ==> Suspected discontinuity encountered at r=1.98410816e+00 (|T^5| = 1.21265529e+01) ==> Suspected discontinuity encountered at r=1.99410816e+00 (|T^5| = 6.08134374e+00) ==> Suspected discontinuity encountered at r=2.00410816e+00 (|T^5| = 1.23544856e+00) ==> Suspected discontinuity encountered at r=2.01410816e+00 (|T^5| = 4.94694329e+00) ==> Suspected discontinuity encountered at r=2.02410816e+00 (|T^5| = 7.46874851e+00) ==> Suspected discontinuity encountered at r=2.03410816e+00 (|T^5| = 1.91544155e+00) ==> Suspected discontinuity encountered at r=2.04410816e+00 (|T^5| = 7.63326855e+00) ==> Suspected discontinuity encountered at r=2.05410816e+00 (|T^5| = 2.98866209e+00) ==> Suspected discontinuity encountered at r=2.06410816e+00 (|T^5| = 1.44966095e+00) ==> Suspected discontinuity encountered at r=2.07410816e+00 (|T^5| = 4.44554320e+00) ==> Suspected discontinuity encountered at r=2.08410816e+00 (|T^5| = 3.50427147e+00) ==> Suspected discontinuity encountered at r=2.09410816e+00 (|T^5| = 2.30325962e+00) ==> Suspected discontinuity encountered at r=2.10410816e+00 (|T^5| = 4.60722309e+00) ==> Suspected discontinuity encountered at r=2.12410816e+00 (|T^5| = 2.47302217e+00) ==> Suspected discontinuity encountered at r=2.13410816e+00 (|T^5| = 3.23557806e+00) ==> Suspected discontinuity encountered at r=2.14410816e+00 (|T^5| = 1.15183231e+00) ==> Suspected discontinuity encountered at r=2.15410816e+00 (|T^5| = 2.11559066e+00) ==> Suspected discontinuity encountered at r=2.16410816e+00 (|T^5| = 2.66712336e+00) ==> Suspected discontinuity encountered at r=2.18410816e+00 (|T^5| = 2.48355259e+00) ==> Suspected discontinuity encountered at r=2.19410816e+00 (|T^5| = 2.07386139e+00) ==> Suspected discontinuity encountered at r=2.21410816e+00 (|T^5| = 1.63369586e+00) ==> Suspected discontinuity encountered at r=2.22410816e+00 (|T^5| = 1.45866596e+00) ==> Suspected discontinuity encountered at r=2.24410816e+00 (|T^5| = 2.01616582e+00) ==> Suspected discontinuity encountered at r=2.25410816e+00 (|T^5| = 1.16907185e+00) ==> Suspected discontinuity encountered at r=2.27410816e+00 (|T^5| = 1.08828457e+00) ==> Suspected discontinuity encountered at r=2.30410816e+00 (|T^5| = 1.40598062e+00) ==> Suspected discontinuity encountered at r=5.94410816e+00 (|T^5| = 1.97301158e+01) ==> Suspected discontinuity encountered at r=5.95410816e+00 (|T^5| = 9.86408813e+01) ==> Suspected discontinuity encountered at r=5.96410816e+00 (|T^5| = 1.97261945e+02) ==> Suspected discontinuity encountered at r=5.97410816e+00 (|T^5| = 1.97241691e+02) ==> Suspected discontinuity encountered at r=5.98410816e+00 (|T^5| = 9.86104920e+01) ==> Suspected discontinuity encountered at r=5.99410816e+00 (|T^5| = 1.97199810e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.34122095e+00 -1.67134858e-01 34 69 none Cutoff separation: 6.29053051e+00 -9.22940156e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.22940156e-14 yes 1st-Deriv 3.94498418e-03 ** NO ** 2nd-Deriv -3.50489039e-02 ** NO ** 3rd-Deriv 6.68445651e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.17061,6.29053] at 412 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-ClF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClF.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClF.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cl--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.94836138e+00 -1.96468501e-01 36 72 none Cutoff separation: 6.94790438e+00 -3.12006722e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -3.12006722e-12 yes 1st-Deriv 3.98572000e-03 ** NO ** 2nd-Deriv -3.29510128e-02 ** NO ** 3rd-Deriv 1.04094308e-01 ** NO ** C o n t i n u i t y Checking continuity for r = [2.47418,6.94790] at 448 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-ClI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClI.dat") ==> Suspected discontinuity encountered at r=6.91418069e+00 (|T^5| = 4.37903337e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08546063e+00 -8.13185170e-01 34 68 none Cutoff separation: 6.54890629e+00 -2.21969463e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.21969463e-16 yes 1st-Deriv 1.13157251e-08 yes 2nd-Deriv -9.13255049e-08 yes 3rd-Deriv 6.16699134e-07 yes C o n t i n u i t y Checking continuity for r = [1.54273,6.54891] at 501 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-ClK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClK.dat") ==> Suspected discontinuity encountered at r=1.59273031e+00 (|T^5| = 1.00819489e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClK.dat") ==> Suspected discontinuity encountered at r=1.56273031e+00 (|T^5| = 1.55343372e+02) ==> Suspected discontinuity encountered at r=1.57273031e+00 (|T^5| = 2.68248844e+02) ==> Suspected discontinuity encountered at r=1.58273031e+00 (|T^5| = 2.65985500e+02) ==> Suspected discontinuity encountered at r=1.59273031e+00 (|T^5| = 8.29197220e+01) ==> Suspected discontinuity encountered at r=1.60273031e+00 (|T^5| = 1.35965214e+02) ==> Suspected discontinuity encountered at r=1.61273031e+00 (|T^5| = 1.73257170e+02) ==> Suspected discontinuity encountered at r=1.62273031e+00 (|T^5| = 9.71803124e+01) ==> Suspected discontinuity encountered at r=1.63273031e+00 (|T^5| = 1.11714920e+02) ==> Suspected discontinuity encountered at r=1.64273031e+00 (|T^5| = 1.48748650e+02) ==> Suspected discontinuity encountered at r=1.65273031e+00 (|T^5| = 6.24518169e+01) ==> Suspected discontinuity encountered at r=1.66273031e+00 (|T^5| = 4.85797733e+01) ==> Suspected discontinuity encountered at r=1.67273031e+00 (|T^5| = 1.07776904e+02) ==> Suspected discontinuity encountered at r=1.68273031e+00 (|T^5| = 5.64415147e+01) ==> Suspected discontinuity encountered at r=1.69273031e+00 (|T^5| = 3.94723330e+01) ==> Suspected discontinuity encountered at r=1.70273031e+00 (|T^5| = 8.40846658e+01) ==> Suspected discontinuity encountered at r=1.71273031e+00 (|T^5| = 4.78077512e+01) ==> Suspected discontinuity encountered at r=1.72273031e+00 (|T^5| = 2.25106538e+01) ==> Suspected discontinuity encountered at r=1.73273031e+00 (|T^5| = 6.21612662e+01) ==> Suspected discontinuity encountered at r=1.74273031e+00 (|T^5| = 3.31966882e+01) ==> Suspected discontinuity encountered at r=1.75273031e+00 (|T^5| = 2.23898624e+01) ==> Suspected discontinuity encountered at r=1.76273031e+00 (|T^5| = 4.52349640e+01) ==> Suspected discontinuity encountered at r=1.77273031e+00 (|T^5| = 8.37174318e+00) ==> Suspected discontinuity encountered at r=1.78273031e+00 (|T^5| = 8.21434051e+00) ==> Suspected discontinuity encountered at r=1.79273031e+00 (|T^5| = 3.15295347e+01) ==> Suspected discontinuity encountered at r=1.80273031e+00 (|T^5| = 2.35218393e+01) ==> Suspected discontinuity encountered at r=1.81273031e+00 (|T^5| = 1.04588537e+01) ==> Suspected discontinuity encountered at r=1.82273031e+00 (|T^5| = 2.61133359e+01) ==> Suspected discontinuity encountered at r=1.83273031e+00 (|T^5| = 3.67643302e+00) ==> Suspected discontinuity encountered at r=1.84273031e+00 (|T^5| = 1.05385622e+01) ==> Suspected discontinuity encountered at r=1.85273031e+00 (|T^5| = 1.11944404e+01) ==> Suspected discontinuity encountered at r=1.86273031e+00 (|T^5| = 1.72386587e+01) ==> Suspected discontinuity encountered at r=1.87273031e+00 (|T^5| = 4.07301233e+00) ==> Suspected discontinuity encountered at r=1.88273031e+00 (|T^5| = 1.67807660e+01) ==> Suspected discontinuity encountered at r=1.89273031e+00 (|T^5| = 6.59054392e+00) ==> Suspected discontinuity encountered at r=1.90273031e+00 (|T^5| = 6.66765468e+00) ==> Suspected discontinuity encountered at r=1.91273031e+00 (|T^5| = 1.09022244e+00) ==> Suspected discontinuity encountered at r=1.92273031e+00 (|T^5| = 1.18329656e+01) ==> Suspected discontinuity encountered at r=1.94273031e+00 (|T^5| = 1.09461299e+01) ==> Suspected discontinuity encountered at r=1.95273031e+00 (|T^5| = 5.48022561e+00) ==> Suspected discontinuity encountered at r=1.96273031e+00 (|T^5| = 2.74784059e+00) ==> Suspected discontinuity encountered at r=1.97273031e+00 (|T^5| = 2.59685973e+00) ==> Suspected discontinuity encountered at r=1.98273031e+00 (|T^5| = 7.29175630e+00) ==> Suspected discontinuity encountered at r=2.00273031e+00 (|T^5| = 6.89884219e+00) ==> Suspected discontinuity encountered at r=2.01273031e+00 (|T^5| = 3.26996660e+00) ==> Suspected discontinuity encountered at r=2.03273031e+00 (|T^5| = 3.14877883e+00) ==> Suspected discontinuity encountered at r=2.04273031e+00 (|T^5| = 3.85828882e+00) ==> Suspected discontinuity encountered at r=2.05273031e+00 (|T^5| = 1.28116022e+00) ==> Suspected discontinuity encountered at r=2.06273031e+00 (|T^5| = 4.13339535e+00) ==> Suspected discontinuity encountered at r=2.07273031e+00 (|T^5| = 1.38425389e+00) ==> Suspected discontinuity encountered at r=2.08273031e+00 (|T^5| = 1.19354403e+00) ==> Suspected discontinuity encountered at r=2.09273031e+00 (|T^5| = 2.53057767e+00) ==> Suspected discontinuity encountered at r=2.10273031e+00 (|T^5| = 1.61294801e+00) ==> Suspected discontinuity encountered at r=2.11273031e+00 (|T^5| = 1.37954135e+00) ==> Suspected discontinuity encountered at r=2.12273031e+00 (|T^5| = 2.38605738e+00) ==> Suspected discontinuity encountered at r=2.14273031e+00 (|T^5| = 1.53678977e+00) ==> Suspected discontinuity encountered at r=2.15273031e+00 (|T^5| = 1.71307698e+00) ==> Suspected discontinuity encountered at r=2.17273031e+00 (|T^5| = 1.16410228e+00) ==> Suspected discontinuity encountered at r=2.18273031e+00 (|T^5| = 1.31813125e+00) ==> Suspected discontinuity encountered at r=2.20273031e+00 (|T^5| = 1.37667285e+00) ==> Suspected discontinuity encountered at r=2.21273031e+00 (|T^5| = 1.02565017e+00) ==> Suspected discontinuity encountered at r=2.26273031e+00 (|T^5| = 1.02965535e+00) ==> Suspected discontinuity encountered at r=5.40273031e+00 (|T^5| = 7.84523611e+00) ==> Suspected discontinuity encountered at r=5.41273031e+00 (|T^5| = 3.90139407e+01) ==> Suspected discontinuity encountered at r=5.42273031e+00 (|T^5| = 7.73799070e+01) ==> Suspected discontinuity encountered at r=5.43273031e+00 (|T^5| = 7.62843956e+01) ==> Suspected discontinuity encountered at r=5.44273031e+00 (|T^5| = 3.70345934e+01) ==> Suspected discontinuity encountered at r=5.45273031e+00 (|T^5| = 6.73733968e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39064510e+00 -1.17371093e+00 33 66 none Cutoff separation: 5.98042309e+00 -2.21949220e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.21949220e-16 yes 1st-Deriv 1.69844255e-08 yes 2nd-Deriv -7.12471918e-07 yes 3rd-Deriv 4.79327865e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19532,5.98042] at 479 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-ClLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLi.dat") ==> Suspected discontinuity encountered at r=1.21532255e+00 (|T^5| = 4.44094470e+00) ==> Suspected discontinuity encountered at r=1.22532255e+00 (|T^5| = 4.23969262e+00) ==> Suspected discontinuity encountered at r=1.23532255e+00 (|T^5| = 4.91683310e+00) ==> Suspected discontinuity encountered at r=1.24532255e+00 (|T^5| = 4.36507147e+00) ==> Suspected discontinuity encountered at r=1.25532255e+00 (|T^5| = 3.32267124e+00) ==> Suspected discontinuity encountered at r=1.26532255e+00 (|T^5| = 2.07907002e+00) ==> Suspected discontinuity encountered at r=1.27532255e+00 (|T^5| = 1.47439444e+00) ==> Suspected discontinuity encountered at r=1.28532255e+00 (|T^5| = 1.60527785e+00) ==> Suspected discontinuity encountered at r=1.29532255e+00 (|T^5| = 1.77582554e+00) ==> Suspected discontinuity encountered at r=1.30532255e+00 (|T^5| = 1.84007467e+00) ==> Suspected discontinuity encountered at r=1.31532255e+00 (|T^5| = 1.31311360e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLi.dat") ==> Suspected discontinuity encountered at r=1.21532255e+00 (|T^5| = 1.63008574e+02) ==> Suspected discontinuity encountered at r=1.22532255e+00 (|T^5| = 1.06483877e+03) ==> Suspected discontinuity encountered at r=1.23532255e+00 (|T^5| = 5.96010657e+02) ==> Suspected discontinuity encountered at r=1.24532255e+00 (|T^5| = 4.67130501e+00) ==> Suspected discontinuity encountered at r=1.25532255e+00 (|T^5| = 6.10193572e+02) ==> Suspected discontinuity encountered at r=1.26532255e+00 (|T^5| = 2.48034133e+02) ==> Suspected discontinuity encountered at r=1.27532255e+00 (|T^5| = 4.76010273e+01) ==> Suspected discontinuity encountered at r=1.28532255e+00 (|T^5| = 4.55292764e+02) ==> Suspected discontinuity encountered at r=1.29532255e+00 (|T^5| = 2.99181235e+02) ==> Suspected discontinuity encountered at r=1.30532255e+00 (|T^5| = 3.48754914e+01) ==> Suspected discontinuity encountered at r=1.31532255e+00 (|T^5| = 2.40203937e+02) ==> Suspected discontinuity encountered at r=1.32532255e+00 (|T^5| = 1.44715472e+02) ==> Suspected discontinuity encountered at r=1.33532255e+00 (|T^5| = 6.13584033e+01) ==> Suspected discontinuity encountered at r=1.34532255e+00 (|T^5| = 1.88441177e+02) ==> Suspected discontinuity encountered at r=1.35532255e+00 (|T^5| = 1.52023138e+02) ==> Suspected discontinuity encountered at r=1.36532255e+00 (|T^5| = 3.23445206e+01) ==> Suspected discontinuity encountered at r=1.37532255e+00 (|T^5| = 8.91665786e+01) ==> Suspected discontinuity encountered at r=1.38532255e+00 (|T^5| = 8.52305402e+01) ==> Suspected discontinuity encountered at r=1.39532255e+00 (|T^5| = 4.00004306e+01) ==> Suspected discontinuity encountered at r=1.40532255e+00 (|T^5| = 7.33410595e+01) ==> Suspected discontinuity encountered at r=1.41532255e+00 (|T^5| = 7.74489344e+01) ==> Suspected discontinuity encountered at r=1.42532255e+00 (|T^5| = 2.42213691e+01) ==> Suspected discontinuity encountered at r=1.43532255e+00 (|T^5| = 3.08732163e+01) ==> Suspected discontinuity encountered at r=1.44532255e+00 (|T^5| = 4.91659008e+01) ==> Suspected discontinuity encountered at r=1.45532255e+00 (|T^5| = 2.23714100e+01) ==> Suspected discontinuity encountered at r=1.46532255e+00 (|T^5| = 2.63264656e+01) ==> Suspected discontinuity encountered at r=1.47532255e+00 (|T^5| = 3.87297304e+01) ==> Suspected discontinuity encountered at r=1.48532255e+00 (|T^5| = 1.73301298e+01) ==> Suspected discontinuity encountered at r=1.49532255e+00 (|T^5| = 9.69541981e+00) ==> Suspected discontinuity encountered at r=1.50532255e+00 (|T^5| = 2.74933380e+01) ==> Suspected discontinuity encountered at r=1.51532255e+00 (|T^5| = 1.18959189e+01) ==> Suspected discontinuity encountered at r=1.52532255e+00 (|T^5| = 7.66013237e+00) ==> Suspected discontinuity encountered at r=1.53532255e+00 (|T^5| = 1.98103374e+01) ==> Suspected discontinuity encountered at r=1.54532255e+00 (|T^5| = 1.11092404e+01) ==> Suspected discontinuity encountered at r=1.55532255e+00 (|T^5| = 2.10048197e+00) ==> Suspected discontinuity encountered at r=1.56532255e+00 (|T^5| = 1.48636917e+01) ==> Suspected discontinuity encountered at r=1.57532255e+00 (|T^5| = 6.38524722e+00) ==> Suspected discontinuity encountered at r=1.59532255e+00 (|T^5| = 1.03765017e+01) ==> Suspected discontinuity encountered at r=1.60532255e+00 (|T^5| = 6.68293842e+00) ==> Suspected discontinuity encountered at r=1.62532255e+00 (|T^5| = 7.64635816e+00) ==> Suspected discontinuity encountered at r=1.63532255e+00 (|T^5| = 3.63285639e+00) ==> Suspected discontinuity encountered at r=1.64532255e+00 (|T^5| = 1.03434998e+00) ==> Suspected discontinuity encountered at r=1.65532255e+00 (|T^5| = 5.41286352e+00) ==> Suspected discontinuity encountered at r=1.66532255e+00 (|T^5| = 3.96778093e+00) ==> Suspected discontinuity encountered at r=1.68532255e+00 (|T^5| = 3.66580475e+00) ==> Suspected discontinuity encountered at r=1.69532255e+00 (|T^5| = 2.19578304e+00) ==> Suspected discontinuity encountered at r=1.70532255e+00 (|T^5| = 1.49307653e+00) ==> Suspected discontinuity encountered at r=1.71532255e+00 (|T^5| = 3.28833270e+00) ==> Suspected discontinuity encountered at r=1.72532255e+00 (|T^5| = 2.13247257e+00) ==> Suspected discontinuity encountered at r=1.74532255e+00 (|T^5| = 1.35705930e+00) ==> Suspected discontinuity encountered at r=1.75532255e+00 (|T^5| = 1.54355986e+00) ==> Suspected discontinuity encountered at r=1.77532255e+00 (|T^5| = 1.80027954e+00) ==> Suspected discontinuity encountered at r=1.81532255e+00 (|T^5| = 1.05316740e+00) ==> Suspected discontinuity encountered at r=1.83532255e+00 (|T^5| = 1.01684061e+00) ==> Suspected discontinuity encountered at r=4.46532255e+00 (|T^5| = 1.43406282e+00) ==> Suspected discontinuity encountered at r=4.47532255e+00 (|T^5| = 4.91464908e+00) ==> Suspected discontinuity encountered at r=4.48532255e+00 (|T^5| = 3.09471918e+00) ==> Suspected discontinuity encountered at r=4.49532255e+00 (|T^5| = 8.08486654e+00) ==> Suspected discontinuity encountered at r=4.50532255e+00 (|T^5| = 1.51872582e+01) ==> Suspected discontinuity encountered at r=4.51532255e+00 (|T^5| = 9.70992013e+00) ==> Suspected discontinuity encountered at r=4.52532255e+00 (|T^5| = 2.22166012e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65862365e+00 -9.00289198e-01 32 64 none Cutoff separation: 6.22231245e+00 -1.49604482e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.49604482e-16 yes 1st-Deriv 3.12650993e-08 yes 2nd-Deriv -3.42154392e-07 yes 3rd-Deriv 2.22077147e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32931,6.22231] at 490 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-ClNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNa.dat") ==> Suspected discontinuity encountered at r=1.34931183e+00 (|T^5| = 2.57565699e+01) ==> Suspected discontinuity encountered at r=1.35931183e+00 (|T^5| = 1.70211591e+01) ==> Suspected discontinuity encountered at r=1.37931183e+00 (|T^5| = 1.99470963e+01) ==> Suspected discontinuity encountered at r=1.38931183e+00 (|T^5| = 9.74575918e+00) ==> Suspected discontinuity encountered at r=1.39931183e+00 (|T^5| = 2.58995632e+00) ==> Suspected discontinuity encountered at r=1.40931183e+00 (|T^5| = 1.40793846e+01) ==> Suspected discontinuity encountered at r=1.41931183e+00 (|T^5| = 1.05595966e+01) ==> Suspected discontinuity encountered at r=1.42931183e+00 (|T^5| = 1.99502986e+00) ==> Suspected discontinuity encountered at r=1.43931183e+00 (|T^5| = 1.01507616e+01) ==> Suspected discontinuity encountered at r=1.44931183e+00 (|T^5| = 6.13831121e+00) ==> Suspected discontinuity encountered at r=1.45931183e+00 (|T^5| = 3.38802265e+00) ==> Suspected discontinuity encountered at r=1.46931183e+00 (|T^5| = 7.50352645e+00) ==> Suspected discontinuity encountered at r=1.47931183e+00 (|T^5| = 6.53693000e+00) ==> Suspected discontinuity encountered at r=1.48931183e+00 (|T^5| = 1.89329715e+00) ==> Suspected discontinuity encountered at r=1.49931183e+00 (|T^5| = 4.79375639e+00) ==> Suspected discontinuity encountered at r=1.50931183e+00 (|T^5| = 4.11124419e+00) ==> Suspected discontinuity encountered at r=1.51931183e+00 (|T^5| = 2.69846847e+00) ==> Suspected discontinuity encountered at r=1.52931183e+00 (|T^5| = 3.74480077e+00) ==> Suspected discontinuity encountered at r=1.53931183e+00 (|T^5| = 4.05923703e+00) ==> Suspected discontinuity encountered at r=1.54931183e+00 (|T^5| = 1.51125589e+00) ==> Suspected discontinuity encountered at r=1.55931183e+00 (|T^5| = 2.06139894e+00) ==> Suspected discontinuity encountered at r=1.56931183e+00 (|T^5| = 2.81654807e+00) ==> Suspected discontinuity encountered at r=1.57931183e+00 (|T^5| = 1.81565461e+00) ==> Suspected discontinuity encountered at r=1.58931183e+00 (|T^5| = 1.69098915e+00) ==> Suspected discontinuity encountered at r=1.59931183e+00 (|T^5| = 2.48496760e+00) ==> Suspected discontinuity encountered at r=1.60931183e+00 (|T^5| = 1.18052674e+00) ==> Suspected discontinuity encountered at r=1.62931183e+00 (|T^5| = 1.91093007e+00) ==> Suspected discontinuity encountered at r=1.63931183e+00 (|T^5| = 1.13931484e+00) ==> Suspected discontinuity encountered at r=1.65931183e+00 (|T^5| = 1.48849412e+00) ==> Suspected discontinuity encountered at r=1.68931183e+00 (|T^5| = 1.25539396e+00) ==> Suspected discontinuity encountered at r=1.71931183e+00 (|T^5| = 1.13760895e+00) ==> Suspected discontinuity encountered at r=4.83931183e+00 (|T^5| = 2.30958040e+00) ==> Suspected discontinuity encountered at r=4.84931183e+00 (|T^5| = 5.17037865e+00) ==> Suspected discontinuity encountered at r=4.85931183e+00 (|T^5| = 8.76105877e+00) ==> Suspected discontinuity encountered at r=4.86931183e+00 (|T^5| = 4.05550412e+01) ==> Suspected discontinuity encountered at r=4.87931183e+00 (|T^5| = 5.20386445e+01) ==> Suspected discontinuity encountered at r=4.88931183e+00 (|T^5| = 2.94508062e+01) ==> Suspected discontinuity encountered at r=4.89931183e+00 (|T^5| = 6.34534711e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24950619e+00 -7.81790182e-01 33 66 none Cutoff separation: 6.69361868e+00 -2.22014006e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.22014006e-16 yes 1st-Deriv 4.86817108e-08 yes 2nd-Deriv -4.00244274e-07 yes 3rd-Deriv 2.30834916e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62475,6.69362] at 507 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-ClRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRb.dat") ==> Suspected discontinuity encountered at r=1.64475309e+00 (|T^5| = 8.13319033e+00) ==> Suspected discontinuity encountered at r=1.65475309e+00 (|T^5| = 1.19333539e+01) ==> Suspected discontinuity encountered at r=1.66475309e+00 (|T^5| = 7.74998383e+00) ==> Suspected discontinuity encountered at r=1.67475309e+00 (|T^5| = 6.39500164e+00) ==> Suspected discontinuity encountered at r=1.68475309e+00 (|T^5| = 1.71041696e+00) ==> Suspected discontinuity encountered at r=1.69475309e+00 (|T^5| = 3.48142023e+00) ==> Suspected discontinuity encountered at r=1.70475309e+00 (|T^5| = 3.13202880e+00) ==> Suspected discontinuity encountered at r=1.71475309e+00 (|T^5| = 5.67328697e+00) ==> Suspected discontinuity encountered at r=1.72475309e+00 (|T^5| = 3.63189631e+00) ==> Suspected discontinuity encountered at r=1.73475309e+00 (|T^5| = 3.20612508e+00) ==> Suspected discontinuity encountered at r=1.75475309e+00 (|T^5| = 1.51006190e+00) ==> Suspected discontinuity encountered at r=1.76475309e+00 (|T^5| = 1.28431875e+00) ==> Suspected discontinuity encountered at r=1.77475309e+00 (|T^5| = 2.61695378e+00) ==> Suspected discontinuity encountered at r=1.78475309e+00 (|T^5| = 1.79170245e+00) ==> Suspected discontinuity encountered at r=1.79475309e+00 (|T^5| = 1.59707461e+00) ==> Suspected discontinuity encountered at r=1.83475309e+00 (|T^5| = 1.17748425e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRb.dat") ==> Suspected discontinuity encountered at r=1.64475309e+00 (|T^5| = 2.64652222e+03) ==> Suspected discontinuity encountered at r=1.65475309e+00 (|T^5| = 7.21705954e+02) ==> Suspected discontinuity encountered at r=1.66475309e+00 (|T^5| = 1.33280479e+03) ==> Suspected discontinuity encountered at r=1.67475309e+00 (|T^5| = 1.63128681e+03) ==> Suspected discontinuity encountered at r=1.68475309e+00 (|T^5| = 8.10060648e+02) ==> Suspected discontinuity encountered at r=1.69475309e+00 (|T^5| = 1.08234395e+03) ==> Suspected discontinuity encountered at r=1.70475309e+00 (|T^5| = 1.45633131e+03) ==> Suspected discontinuity encountered at r=1.71475309e+00 (|T^5| = 4.97500963e+02) ==> Suspected discontinuity encountered at r=1.72475309e+00 (|T^5| = 5.47734729e+02) ==> Suspected discontinuity encountered at r=1.73475309e+00 (|T^5| = 9.13769488e+02) ==> Suspected discontinuity encountered at r=1.74475309e+00 (|T^5| = 4.42381580e+02) ==> Suspected discontinuity encountered at r=1.75475309e+00 (|T^5| = 5.97775161e+02) ==> Suspected discontinuity encountered at r=1.76475309e+00 (|T^5| = 6.02028059e+02) ==> Suspected discontinuity encountered at r=1.77475309e+00 (|T^5| = 8.59286877e+01) ==> Suspected discontinuity encountered at r=1.78475309e+00 (|T^5| = 5.34572303e+01) ==> Suspected discontinuity encountered at r=1.79475309e+00 (|T^5| = 4.92833868e+02) ==> Suspected discontinuity encountered at r=1.80475309e+00 (|T^5| = 2.83227712e+02) ==> Suspected discontinuity encountered at r=1.81475309e+00 (|T^5| = 2.80904636e+02) ==> Suspected discontinuity encountered at r=1.82475309e+00 (|T^5| = 2.98822838e+02) ==> Suspected discontinuity encountered at r=1.83475309e+00 (|T^5| = 5.43713168e+01) ==> Suspected discontinuity encountered at r=1.84475309e+00 (|T^5| = 1.39031741e+02) ==> Suspected discontinuity encountered at r=1.85475309e+00 (|T^5| = 2.02242539e+02) ==> Suspected discontinuity encountered at r=1.86475309e+00 (|T^5| = 1.96704208e+02) ==> Suspected discontinuity encountered at r=1.87475309e+00 (|T^5| = 1.24410805e+02) ==> Suspected discontinuity encountered at r=1.88475309e+00 (|T^5| = 1.77889457e+02) ==> Suspected discontinuity encountered at r=1.89475309e+00 (|T^5| = 8.83624250e+01) ==> Suspected discontinuity encountered at r=1.90475309e+00 (|T^5| = 9.92555642e+01) ==> Suspected discontinuity encountered at r=1.91475309e+00 (|T^5| = 5.11571366e+01) ==> Suspected discontinuity encountered at r=1.92475309e+00 (|T^5| = 1.32447214e+02) ==> Suspected discontinuity encountered at r=1.93475309e+00 (|T^5| = 4.94708945e+01) ==> Suspected discontinuity encountered at r=1.94475309e+00 (|T^5| = 1.12151929e+02) ==> Suspected discontinuity encountered at r=1.95475309e+00 (|T^5| = 7.37452944e+01) ==> Suspected discontinuity encountered at r=1.96475309e+00 (|T^5| = 5.03063960e+01) ==> Suspected discontinuity encountered at r=1.97475309e+00 (|T^5| = 8.30266902e+00) ==> Suspected discontinuity encountered at r=1.98475309e+00 (|T^5| = 8.14930401e+01) ==> Suspected discontinuity encountered at r=1.99475309e+00 (|T^5| = 1.47368536e+01) ==> Suspected discontinuity encountered at r=2.00475309e+00 (|T^5| = 6.94825239e+01) ==> Suspected discontinuity encountered at r=2.01475309e+00 (|T^5| = 4.71437013e+01) ==> Suspected discontinuity encountered at r=2.02475309e+00 (|T^5| = 1.70270772e+01) ==> Suspected discontinuity encountered at r=2.03475309e+00 (|T^5| = 2.32120678e+01) ==> Suspected discontinuity encountered at r=2.04475309e+00 (|T^5| = 4.45237557e+01) ==> Suspected discontinuity encountered at r=2.06475309e+00 (|T^5| = 4.09059132e+01) ==> Suspected discontinuity encountered at r=2.07475309e+00 (|T^5| = 2.39563898e+01) ==> Suspected discontinuity encountered at r=2.09475309e+00 (|T^5| = 2.09882716e+01) ==> Suspected discontinuity encountered at r=2.10475309e+00 (|T^5| = 2.04454652e+01) ==> Suspected discontinuity encountered at r=2.11475309e+00 (|T^5| = 6.00381626e+00) ==> Suspected discontinuity encountered at r=2.12475309e+00 (|T^5| = 2.30386501e+01) ==> Suspected discontinuity encountered at r=2.13475309e+00 (|T^5| = 9.41955193e+00) ==> Suspected discontinuity encountered at r=2.14475309e+00 (|T^5| = 7.97584544e+00) ==> Suspected discontinuity encountered at r=2.15475309e+00 (|T^5| = 1.47569381e+01) ==> Suspected discontinuity encountered at r=2.16475309e+00 (|T^5| = 7.29057729e+00) ==> Suspected discontinuity encountered at r=2.17475309e+00 (|T^5| = 6.77198052e+00) ==> Suspected discontinuity encountered at r=2.18475309e+00 (|T^5| = 1.24849194e+01) ==> Suspected discontinuity encountered at r=2.19475309e+00 (|T^5| = 2.17719915e+00) ==> Suspected discontinuity encountered at r=2.20475309e+00 (|T^5| = 8.83276991e+00) ==> Suspected discontinuity encountered at r=2.21475309e+00 (|T^5| = 9.10322879e+00) ==> Suspected discontinuity encountered at r=2.22475309e+00 (|T^5| = 1.31663850e+00) ==> Suspected discontinuity encountered at r=2.23475309e+00 (|T^5| = 5.40276011e+00) ==> Suspected discontinuity encountered at r=2.24475309e+00 (|T^5| = 6.45392205e+00) ==> Suspected discontinuity encountered at r=2.26475309e+00 (|T^5| = 7.16853948e+00) ==> Suspected discontinuity encountered at r=2.27475309e+00 (|T^5| = 5.02936092e+00) ==> Suspected discontinuity encountered at r=2.29475309e+00 (|T^5| = 3.55704738e+00) ==> Suspected discontinuity encountered at r=2.30475309e+00 (|T^5| = 3.12057394e+00) ==> Suspected discontinuity encountered at r=2.31475309e+00 (|T^5| = 1.45002116e+00) ==> Suspected discontinuity encountered at r=2.32475309e+00 (|T^5| = 4.93035872e+00) ==> Suspected discontinuity encountered at r=2.33475309e+00 (|T^5| = 2.41514880e+00) ==> Suspected discontinuity encountered at r=2.34475309e+00 (|T^5| = 1.25336322e+00) ==> Suspected discontinuity encountered at r=2.35475309e+00 (|T^5| = 1.94803985e+00) ==> Suspected discontinuity encountered at r=2.36475309e+00 (|T^5| = 1.34065957e+00) ==> Suspected discontinuity encountered at r=2.37475309e+00 (|T^5| = 1.29541819e+00) ==> Suspected discontinuity encountered at r=2.38475309e+00 (|T^5| = 2.95845024e+00) ==> Suspected discontinuity encountered at r=2.40475309e+00 (|T^5| = 1.10966778e+00) ==> Suspected discontinuity encountered at r=2.44475309e+00 (|T^5| = 1.60068461e+00) ==> Suspected discontinuity encountered at r=5.65475309e+00 (|T^5| = 2.42604618e+00) ==> Suspected discontinuity encountered at r=5.66475309e+00 (|T^5| = 1.37590752e+01) ==> Suspected discontinuity encountered at r=5.67475309e+00 (|T^5| = 3.23974796e+01) ==> Suspected discontinuity encountered at r=5.68475309e+00 (|T^5| = 4.05197493e+01) ==> Suspected discontinuity encountered at r=5.69475309e+00 (|T^5| = 2.83744145e+01) ==> Suspected discontinuity encountered at r=5.70475309e+00 (|T^5| = 1.05404010e+01) ==> Suspected discontinuity encountered at r=5.71475309e+00 (|T^5| = 1.62128508e+00) ----------------------------------------------------------------------------------------------------- DIMER Cs--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99609416e+00 -9.83127607e-01 34 68 none Cutoff separation: 6.36701737e+00 -2.37085164e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.37085164e-16 yes 1st-Deriv 3.46870232e-08 yes 2nd-Deriv -3.06365795e-07 yes 3rd-Deriv 1.93472702e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49805,6.36702] at 487 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-CsF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsF.dat") ==> Suspected discontinuity encountered at r=1.51804708e+00 (|T^5| = 5.96092832e+00) ==> Suspected discontinuity encountered at r=1.52804708e+00 (|T^5| = 5.28316317e+00) ==> Suspected discontinuity encountered at r=1.53804708e+00 (|T^5| = 1.54165779e+00) ==> Suspected discontinuity encountered at r=1.54804708e+00 (|T^5| = 2.49981349e+00) ==> Suspected discontinuity encountered at r=1.55804708e+00 (|T^5| = 2.15249869e+00) ==> Suspected discontinuity encountered at r=1.56804708e+00 (|T^5| = 3.95598969e+00) ==> Suspected discontinuity encountered at r=1.57804708e+00 (|T^5| = 2.86609793e+00) ==> Suspected discontinuity encountered at r=1.58804708e+00 (|T^5| = 2.51094752e+00) ==> Suspected discontinuity encountered at r=1.62804708e+00 (|T^5| = 1.72431980e+00) ==> Suspected discontinuity encountered at r=1.63804708e+00 (|T^5| = 1.45719453e+00) ==> Suspected discontinuity encountered at r=1.64804708e+00 (|T^5| = 1.19650213e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsF.dat") ==> Suspected discontinuity encountered at r=1.51804708e+00 (|T^5| = 5.97446935e+02) ==> Suspected discontinuity encountered at r=1.52804708e+00 (|T^5| = 1.38470212e+03) ==> Suspected discontinuity encountered at r=1.53804708e+00 (|T^5| = 5.95538988e+02) ==> Suspected discontinuity encountered at r=1.54804708e+00 (|T^5| = 4.93837304e+02) ==> Suspected discontinuity encountered at r=1.55804708e+00 (|T^5| = 1.01726061e+03) ==> Suspected discontinuity encountered at r=1.56804708e+00 (|T^5| = 5.33303883e+02) ==> Suspected discontinuity encountered at r=1.57804708e+00 (|T^5| = 1.55258815e+02) ==> Suspected discontinuity encountered at r=1.58804708e+00 (|T^5| = 7.49135647e+02) ==> Suspected discontinuity encountered at r=1.59804708e+00 (|T^5| = 3.14532363e+02) ==> Suspected discontinuity encountered at r=1.60804708e+00 (|T^5| = 9.66202858e+01) ==> Suspected discontinuity encountered at r=1.61804708e+00 (|T^5| = 5.25330159e+02) ==> Suspected discontinuity encountered at r=1.62804708e+00 (|T^5| = 3.21527772e+02) ==> Suspected discontinuity encountered at r=1.63804708e+00 (|T^5| = 8.90068574e+00) ==> Suspected discontinuity encountered at r=1.64804708e+00 (|T^5| = 3.88325705e+02) ==> Suspected discontinuity encountered at r=1.65804708e+00 (|T^5| = 1.73726445e+02) ==> Suspected discontinuity encountered at r=1.66804708e+00 (|T^5| = 2.73407616e+01) ==> Suspected discontinuity encountered at r=1.67804708e+00 (|T^5| = 2.72379251e+02) ==> Suspected discontinuity encountered at r=1.68804708e+00 (|T^5| = 1.89472986e+02) ==> Suspected discontinuity encountered at r=1.69804708e+00 (|T^5| = 2.67591213e+01) ==> Suspected discontinuity encountered at r=1.70804708e+00 (|T^5| = 1.88618806e+02) ==> Suspected discontinuity encountered at r=1.71804708e+00 (|T^5| = 1.21242818e+02) ==> Suspected discontinuity encountered at r=1.72804708e+00 (|T^5| = 2.91602067e+01) ==> Suspected discontinuity encountered at r=1.73804708e+00 (|T^5| = 1.63970681e+02) ==> Suspected discontinuity encountered at r=1.74804708e+00 (|T^5| = 6.91610518e+01) ==> Suspected discontinuity encountered at r=1.75804708e+00 (|T^5| = 1.69636126e+01) ==> Suspected discontinuity encountered at r=1.76804708e+00 (|T^5| = 6.05664058e+01) ==> Suspected discontinuity encountered at r=1.77804708e+00 (|T^5| = 7.60939458e+01) ==> Suspected discontinuity encountered at r=1.78804708e+00 (|T^5| = 2.44315830e+01) ==> Suspected discontinuity encountered at r=1.79804708e+00 (|T^5| = 9.12151015e+01) ==> Suspected discontinuity encountered at r=1.80804708e+00 (|T^5| = 1.41362350e+01) ==> Suspected discontinuity encountered at r=1.81804708e+00 (|T^5| = 1.26851475e+01) ==> Suspected discontinuity encountered at r=1.82804708e+00 (|T^5| = 4.54098127e+00) ==> Suspected discontinuity encountered at r=1.83804708e+00 (|T^5| = 5.04979833e+01) ==> Suspected discontinuity encountered at r=1.84804708e+00 (|T^5| = 1.84693405e+01) ==> Suspected discontinuity encountered at r=1.85804708e+00 (|T^5| = 5.12984626e+01) ==> Suspected discontinuity encountered at r=1.86804708e+00 (|T^5| = 1.46793981e+00) ==> Suspected discontinuity encountered at r=1.88804708e+00 (|T^5| = 1.26449156e+01) ==> Suspected discontinuity encountered at r=1.89804708e+00 (|T^5| = 2.86670749e+01) ==> Suspected discontinuity encountered at r=1.90804708e+00 (|T^5| = 1.43761751e+01) ==> Suspected discontinuity encountered at r=1.91804708e+00 (|T^5| = 2.77366196e+01) ==> Suspected discontinuity encountered at r=1.92804708e+00 (|T^5| = 2.05593887e+00) ==> Suspected discontinuity encountered at r=1.93804708e+00 (|T^5| = 6.44769294e+00) ==> Suspected discontinuity encountered at r=1.94804708e+00 (|T^5| = 1.35316154e+01) ==> Suspected discontinuity encountered at r=1.95804708e+00 (|T^5| = 1.30836095e+01) ==> Suspected discontinuity encountered at r=1.96804708e+00 (|T^5| = 1.13309149e+01) ==> Suspected discontinuity encountered at r=1.97804708e+00 (|T^5| = 1.44933987e+01) ==> Suspected discontinuity encountered at r=1.98804708e+00 (|T^5| = 3.61436467e+00) ==> Suspected discontinuity encountered at r=1.99804708e+00 (|T^5| = 8.27049800e+00) ==> Suspected discontinuity encountered at r=2.00804708e+00 (|T^5| = 9.55547751e+00) ==> Suspected discontinuity encountered at r=2.01804708e+00 (|T^5| = 4.11823798e+00) ==> Suspected discontinuity encountered at r=2.02804708e+00 (|T^5| = 8.43880810e+00) ==> Suspected discontinuity encountered at r=2.03804708e+00 (|T^5| = 7.27076847e+00) ==> Suspected discontinuity encountered at r=2.04804708e+00 (|T^5| = 3.90608149e+00) ==> Suspected discontinuity encountered at r=2.05804708e+00 (|T^5| = 7.12828061e+00) ==> Suspected discontinuity encountered at r=2.06804708e+00 (|T^5| = 5.56295061e+00) ==> Suspected discontinuity encountered at r=2.08804708e+00 (|T^5| = 5.71624049e+00) ==> Suspected discontinuity encountered at r=2.09804708e+00 (|T^5| = 3.40418823e+00) ==> Suspected discontinuity encountered at r=2.10804708e+00 (|T^5| = 3.32006568e+00) ==> Suspected discontinuity encountered at r=2.11804708e+00 (|T^5| = 5.07402568e+00) ==> Suspected discontinuity encountered at r=2.12804708e+00 (|T^5| = 2.70011551e+00) ==> Suspected discontinuity encountered at r=2.13804708e+00 (|T^5| = 1.27914464e+00) ==> Suspected discontinuity encountered at r=2.14804708e+00 (|T^5| = 3.46695588e+00) ==> Suspected discontinuity encountered at r=2.15804708e+00 (|T^5| = 1.38517256e+00) ==> Suspected discontinuity encountered at r=2.16804708e+00 (|T^5| = 2.42883893e+00) ==> Suspected discontinuity encountered at r=2.17804708e+00 (|T^5| = 3.11386823e+00) ==> Suspected discontinuity encountered at r=2.19804708e+00 (|T^5| = 1.38435753e+00) ==> Suspected discontinuity encountered at r=2.20804708e+00 (|T^5| = 1.81704848e+00) ==> Suspected discontinuity encountered at r=2.22804708e+00 (|T^5| = 1.60465522e+00) ==> Suspected discontinuity encountered at r=2.23804708e+00 (|T^5| = 1.65135532e+00) ==> Suspected discontinuity encountered at r=2.25804708e+00 (|T^5| = 1.10148898e+00) ==> Suspected discontinuity encountered at r=5.17804708e+00 (|T^5| = 1.50096187e+01) ==> Suspected discontinuity encountered at r=5.18804708e+00 (|T^5| = 7.66991200e+01) ==> Suspected discontinuity encountered at r=5.19804708e+00 (|T^5| = 1.54517076e+02) ==> Suspected discontinuity encountered at r=5.20804708e+00 (|T^5| = 1.55090648e+02) ==> Suspected discontinuity encountered at r=5.21804708e+00 (|T^5| = 7.77232878e+01) ==> Suspected discontinuity encountered at r=5.22804708e+00 (|T^5| = 1.55694089e+01) ----------------------------------------------------------------------------------------------------- DIMER Cs--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82675346e+00 -5.34700683e-01 35 70 none Cutoff separation: 7.26418283e+00 -2.22346825e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.22346826e-16 yes 1st-Deriv 1.93152131e-07 yes 2nd-Deriv -1.19614959e-06 ** NO ** 3rd-Deriv 4.89846187e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91338,7.26418] at 536 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-CsI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsI.dat") ==> Suspected discontinuity encountered at r=1.93337673e+00 (|T^5| = 1.85939432e+01) ==> Suspected discontinuity encountered at r=1.94337673e+00 (|T^5| = 1.15743396e+02) ==> Suspected discontinuity encountered at r=1.95337673e+00 (|T^5| = 2.68114960e+01) ==> Suspected discontinuity encountered at r=1.96337673e+00 (|T^5| = 9.83855491e+01) ==> Suspected discontinuity encountered at r=1.97337673e+00 (|T^5| = 6.58045385e+01) ==> Suspected discontinuity encountered at r=1.98337673e+00 (|T^5| = 3.73601684e+01) ==> Suspected discontinuity encountered at r=1.99337673e+00 (|T^5| = 2.02668310e+01) ==> Suspected discontinuity encountered at r=2.00337673e+00 (|T^5| = 7.36195142e+01) ==> Suspected discontinuity encountered at r=2.01337673e+00 (|T^5| = 4.45305685e+00) ==> Suspected discontinuity encountered at r=2.02337673e+00 (|T^5| = 6.51007295e+01) ==> Suspected discontinuity encountered at r=2.03337673e+00 (|T^5| = 4.20160114e+01) ==> Suspected discontinuity encountered at r=2.04337673e+00 (|T^5| = 9.04602474e+00) ==> Suspected discontinuity encountered at r=2.05337673e+00 (|T^5| = 2.84844461e+01) ==> Suspected discontinuity encountered at r=2.06337673e+00 (|T^5| = 4.09188125e+01) ==> Suspected discontinuity encountered at r=2.07337673e+00 (|T^5| = 6.06015188e+00) ==> Suspected discontinuity encountered at r=2.08337673e+00 (|T^5| = 4.07286581e+01) ==> Suspected discontinuity encountered at r=2.09337673e+00 (|T^5| = 2.09087839e+01) ==> Suspected discontinuity encountered at r=2.10337673e+00 (|T^5| = 6.69895030e+00) ==> Suspected discontinuity encountered at r=2.11337673e+00 (|T^5| = 2.42948365e+01) ==> Suspected discontinuity encountered at r=2.12337673e+00 (|T^5| = 1.85812941e+01) ==> Suspected discontinuity encountered at r=2.13337673e+00 (|T^5| = 9.93119014e+00) ==> Suspected discontinuity encountered at r=2.14337673e+00 (|T^5| = 2.44188758e+01) ==> Suspected discontinuity encountered at r=2.15337673e+00 (|T^5| = 7.49430847e+00) ==> Suspected discontinuity encountered at r=2.16337673e+00 (|T^5| = 1.25469791e+01) ==> Suspected discontinuity encountered at r=2.17337673e+00 (|T^5| = 1.72496984e+01) ==> Suspected discontinuity encountered at r=2.18337673e+00 (|T^5| = 6.01317732e+00) ==> Suspected discontinuity encountered at r=2.19337673e+00 (|T^5| = 9.67351069e+00) ==> Suspected discontinuity encountered at r=2.20337673e+00 (|T^5| = 1.40079469e+01) ==> Suspected discontinuity encountered at r=2.22337673e+00 (|T^5| = 1.26799259e+01) ==> Suspected discontinuity encountered at r=2.23337673e+00 (|T^5| = 1.08970217e+01) ==> Suspected discontinuity encountered at r=2.25337673e+00 (|T^5| = 7.52976585e+00) ==> Suspected discontinuity encountered at r=2.26337673e+00 (|T^5| = 7.60708432e+00) ==> Suspected discontinuity encountered at r=2.27337673e+00 (|T^5| = 2.13201497e+00) ==> Suspected discontinuity encountered at r=2.28337673e+00 (|T^5| = 1.02463286e+01) ==> Suspected discontinuity encountered at r=2.29337673e+00 (|T^5| = 6.11627747e+00) ==> Suspected discontinuity encountered at r=2.30337673e+00 (|T^5| = 1.92979770e+00) ==> Suspected discontinuity encountered at r=2.31337673e+00 (|T^5| = 4.93006235e+00) ==> Suspected discontinuity encountered at r=2.32337673e+00 (|T^5| = 3.78937450e+00) ==> Suspected discontinuity encountered at r=2.33337673e+00 (|T^5| = 2.64365602e+00) ==> Suspected discontinuity encountered at r=2.34337673e+00 (|T^5| = 7.12866114e+00) ==> Suspected discontinuity encountered at r=2.35337673e+00 (|T^5| = 2.81479506e+00) ==> Suspected discontinuity encountered at r=2.36337673e+00 (|T^5| = 2.21333207e+00) ==> Suspected discontinuity encountered at r=2.37337673e+00 (|T^5| = 2.70090159e+00) ==> Suspected discontinuity encountered at r=2.38337673e+00 (|T^5| = 1.62739298e+00) ==> Suspected discontinuity encountered at r=2.39337673e+00 (|T^5| = 2.23383591e+00) ==> Suspected discontinuity encountered at r=2.40337673e+00 (|T^5| = 4.37781144e+00) ==> Suspected discontinuity encountered at r=2.42337673e+00 (|T^5| = 1.91451752e+00) ==> Suspected discontinuity encountered at r=2.43337673e+00 (|T^5| = 1.22500454e+00) ==> Suspected discontinuity encountered at r=2.45337673e+00 (|T^5| = 1.61792404e+00) ==> Suspected discontinuity encountered at r=2.46337673e+00 (|T^5| = 2.43078668e+00) ==> Suspected discontinuity encountered at r=2.48337673e+00 (|T^5| = 1.45916798e+00) ==> Suspected discontinuity encountered at r=2.51337673e+00 (|T^5| = 1.06158974e+00) ==> Suspected discontinuity encountered at r=2.52337673e+00 (|T^5| = 1.21701214e+00) ==> Suspected discontinuity encountered at r=2.54337673e+00 (|T^5| = 1.02392072e+00) ==> Suspected discontinuity encountered at r=6.59337673e+00 (|T^5| = 1.81876895e+01) ==> Suspected discontinuity encountered at r=6.60337673e+00 (|T^5| = 9.01743593e+01) ==> Suspected discontinuity encountered at r=6.61337673e+00 (|T^5| = 1.79844806e+02) ==> Suspected discontinuity encountered at r=6.62337673e+00 (|T^5| = 1.79597087e+02) ==> Suspected discontinuity encountered at r=6.63337673e+00 (|T^5| = 8.97259777e+01) ==> Suspected discontinuity encountered at r=6.64337673e+00 (|T^5| = 1.79358211e+01) ----------------------------------------------------------------------------------------------------- DIMER Cs--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.45959766e+00 -1.41536140e-01 34 68 none Cutoff separation: 6.64609121e+00 -2.76239355e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.76239274e-12 yes 1st-Deriv 9.05653593e-04 ** NO ** 2nd-Deriv -7.07009347e-03 ** NO ** 3rd-Deriv 5.10416497e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.22980,6.64609] at 442 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-CsK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cs--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95357766e+00 -1.82981055e-01 34 68 none Cutoff separation: 6.15202696e+00 -2.27396469e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.27396469e-16 yes 1st-Deriv 7.09063261e-04 ** NO ** 2nd-Deriv -1.21429193e-02 ** NO ** 3rd-Deriv 1.55305058e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97679,6.15203] at 418 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-CsLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsLi.dat") ==> Suspected discontinuity encountered at r=6.11678883e+00 (|T^5| = 2.10485818e+01) ----------------------------------------------------------------------------------------------------- DIMER Cs--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.14663817e+00 -1.52947972e-01 34 68 none Cutoff separation: 6.35668124e+00 -2.37226977e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.37226977e-16 yes 1st-Deriv 7.20779853e-04 ** NO ** 2nd-Deriv -8.54463250e-03 ** NO ** 3rd-Deriv 1.02737585e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07332,6.35668] at 429 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-CsNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsNa.dat") ==> Suspected discontinuity encountered at r=6.32331908e+00 (|T^5| = 1.51114028e+01) ----------------------------------------------------------------------------------------------------- DIMER Cs--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.63425415e+00 -1.35447426e-01 34 69 none Cutoff separation: 6.78872886e+00 -1.91739148e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.91739148e-16 yes 1st-Deriv 8.20139197e-04 ** NO ** 2nd-Deriv -1.03204481e-02 ** NO ** 3rd-Deriv 6.93622696e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [2.31713,6.78873] at 448 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-CsRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsRb.dat") ==> Suspected discontinuity encountered at r=6.75712707e+00 (|T^5| = 1.18886001e+01) ----------------------------------------------------------------------------------------------------- DIMER F--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.57538829e+00 -1.56787030e-01 34 68 none Cutoff separation: 6.66744139e+00 3.83661085e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 3.83661127e-12 yes 1st-Deriv 2.71452211e-03 ** NO ** 2nd-Deriv -2.06283999e-02 ** NO ** 3rd-Deriv 8.16271208e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.28769,6.66744] at 438 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-FI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FI.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER F--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57843904e+00 -1.07875279e+00 32 64 none Cutoff separation: 6.05897013e+00 -2.22146625e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22146625e-16 yes 1st-Deriv 3.90965566e-08 yes 2nd-Deriv -9.68492371e-07 yes 3rd-Deriv 8.13033063e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28922,6.05897] at 477 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-FK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FK.dat") ==> Suspected discontinuity encountered at r=1.30921952e+00 (|T^5| = 3.71426229e+01) ==> Suspected discontinuity encountered at r=1.31921952e+00 (|T^5| = 6.29711590e+01) ==> Suspected discontinuity encountered at r=1.32921952e+00 (|T^5| = 3.17313161e+01) ==> Suspected discontinuity encountered at r=1.33921952e+00 (|T^5| = 3.13732801e+01) ==> Suspected discontinuity encountered at r=1.34921952e+00 (|T^5| = 4.98338882e+01) ==> Suspected discontinuity encountered at r=1.35921952e+00 (|T^5| = 2.40360862e+01) ==> Suspected discontinuity encountered at r=1.36921952e+00 (|T^5| = 1.17945185e+01) ==> Suspected discontinuity encountered at r=1.37921952e+00 (|T^5| = 3.71668286e+01) ==> Suspected discontinuity encountered at r=1.38921952e+00 (|T^5| = 1.76718562e+01) ==> Suspected discontinuity encountered at r=1.39921952e+00 (|T^5| = 9.13347552e+00) ==> Suspected discontinuity encountered at r=1.40921952e+00 (|T^5| = 2.69007701e+01) ==> Suspected discontinuity encountered at r=1.41921952e+00 (|T^5| = 1.61430545e+01) ==> Suspected discontinuity encountered at r=1.42921952e+00 (|T^5| = 2.25889880e+00) ==> Suspected discontinuity encountered at r=1.43921952e+00 (|T^5| = 2.12401844e+01) ==> Suspected discontinuity encountered at r=1.44921952e+00 (|T^5| = 9.92180354e+00) ==> Suspected discontinuity encountered at r=1.46921952e+00 (|T^5| = 1.48837597e+01) ==> Suspected discontinuity encountered at r=1.47921952e+00 (|T^5| = 1.02111083e+01) ==> Suspected discontinuity encountered at r=1.49921952e+00 (|T^5| = 1.15581890e+01) ==> Suspected discontinuity encountered at r=1.50921952e+00 (|T^5| = 5.88981251e+00) ==> Suspected discontinuity encountered at r=1.51921952e+00 (|T^5| = 2.02256050e+00) ==> Suspected discontinuity encountered at r=1.52921952e+00 (|T^5| = 8.20090393e+00) ==> Suspected discontinuity encountered at r=1.53921952e+00 (|T^5| = 6.37984645e+00) ==> Suspected discontinuity encountered at r=1.54921952e+00 (|T^5| = 1.37796155e+00) ==> Suspected discontinuity encountered at r=1.55921952e+00 (|T^5| = 5.85146833e+00) ==> Suspected discontinuity encountered at r=1.56921952e+00 (|T^5| = 3.78067159e+00) ==> Suspected discontinuity encountered at r=1.57921952e+00 (|T^5| = 2.23339576e+00) ==> Suspected discontinuity encountered at r=1.58921952e+00 (|T^5| = 4.37095477e+00) ==> Suspected discontinuity encountered at r=1.59921952e+00 (|T^5| = 3.97900311e+00) ==> Suspected discontinuity encountered at r=1.60921952e+00 (|T^5| = 1.23043900e+00) ==> Suspected discontinuity encountered at r=1.61921952e+00 (|T^5| = 2.74122991e+00) ==> Suspected discontinuity encountered at r=1.62921952e+00 (|T^5| = 2.55819143e+00) ==> Suspected discontinuity encountered at r=1.63921952e+00 (|T^5| = 1.70388363e+00) ==> Suspected discontinuity encountered at r=1.64921952e+00 (|T^5| = 2.16378601e+00) ==> Suspected discontinuity encountered at r=1.65921952e+00 (|T^5| = 2.47785802e+00) ==> Suspected discontinuity encountered at r=1.67921952e+00 (|T^5| = 1.16093141e+00) ==> Suspected discontinuity encountered at r=1.68921952e+00 (|T^5| = 1.75548954e+00) ==> Suspected discontinuity encountered at r=1.69921952e+00 (|T^5| = 1.15363075e+00) ==> Suspected discontinuity encountered at r=1.71921952e+00 (|T^5| = 1.77765362e+00) ==> Suspected discontinuity encountered at r=1.74921952e+00 (|T^5| = 1.16627588e+00) ==> Suspected discontinuity encountered at r=4.57921952e+00 (|T^5| = 8.07754189e+00) ==> Suspected discontinuity encountered at r=4.58921952e+00 (|T^5| = 4.00593642e+01) ==> Suspected discontinuity encountered at r=4.59921952e+00 (|T^5| = 7.90908152e+01) ==> Suspected discontinuity encountered at r=4.60921952e+00 (|T^5| = 7.73184786e+01) ==> Suspected discontinuity encountered at r=4.61921952e+00 (|T^5| = 3.68408640e+01) ==> Suspected discontinuity encountered at r=4.62921952e+00 (|T^5| = 6.25802000e+00) ----------------------------------------------------------------------------------------------------- DIMER F--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96170893e+00 -1.26910961e+00 32 64 none Cutoff separation: 5.42927696e+00 -2.22042951e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22042951e-16 yes 1st-Deriv 4.81943920e-13 yes 2nd-Deriv -7.10401998e-10 yes 3rd-Deriv 4.81586969e-08 yes C o n t i n u i t y Checking continuity for r = [0.98085,5.42928] at 445 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-FLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FLi.dat") ==> Suspected discontinuity encountered at r=1.00085447e+00 (|T^5| = 1.73442757e+00) ==> Suspected discontinuity encountered at r=1.01085447e+00 (|T^5| = 1.43036459e+00) ==> Suspected discontinuity encountered at r=1.02085447e+00 (|T^5| = 1.18193478e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FLi.dat") ==> Suspected discontinuity encountered at r=1.00085447e+00 (|T^5| = 3.36537954e+01) ==> Suspected discontinuity encountered at r=1.01085447e+00 (|T^5| = 2.17529362e+01) ==> Suspected discontinuity encountered at r=1.02085447e+00 (|T^5| = 2.16302962e+01) ==> Suspected discontinuity encountered at r=1.03085447e+00 (|T^5| = 1.80528024e+01) ==> Suspected discontinuity encountered at r=1.04085447e+00 (|T^5| = 1.84562340e+01) ==> Suspected discontinuity encountered at r=1.05085447e+00 (|T^5| = 1.30689409e+01) ==> Suspected discontinuity encountered at r=1.06085447e+00 (|T^5| = 1.06727057e+01) ==> Suspected discontinuity encountered at r=1.07085447e+00 (|T^5| = 6.44248856e+00) ==> Suspected discontinuity encountered at r=1.08085447e+00 (|T^5| = 6.53629058e+00) ==> Suspected discontinuity encountered at r=1.09085447e+00 (|T^5| = 5.48843263e+00) ==> Suspected discontinuity encountered at r=1.10085447e+00 (|T^5| = 5.98129138e+00) ==> Suspected discontinuity encountered at r=1.11085447e+00 (|T^5| = 4.37747046e+00) ==> Suspected discontinuity encountered at r=1.12085447e+00 (|T^5| = 3.58386615e+00) ==> Suspected discontinuity encountered at r=1.13085447e+00 (|T^5| = 2.10488436e+00) ==> Suspected discontinuity encountered at r=1.14085447e+00 (|T^5| = 2.04834070e+00) ==> Suspected discontinuity encountered at r=1.15085447e+00 (|T^5| = 1.78859473e+00) ==> Suspected discontinuity encountered at r=1.16085447e+00 (|T^5| = 2.01178568e+00) ==> Suspected discontinuity encountered at r=1.17085447e+00 (|T^5| = 1.58416098e+00) ==> Suspected discontinuity encountered at r=1.18085447e+00 (|T^5| = 1.26357952e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FLi.dat") ==> Suspected discontinuity encountered at r=1.00085447e+00 (|T^5| = 2.07560033e+03) ==> Suspected discontinuity encountered at r=1.01085447e+00 (|T^5| = 1.93843293e+02) ==> Suspected discontinuity encountered at r=1.02085447e+00 (|T^5| = 2.51121914e+03) ==> Suspected discontinuity encountered at r=1.03085447e+00 (|T^5| = 2.22257255e+03) ==> Suspected discontinuity encountered at r=1.04085447e+00 (|T^5| = 5.71670308e+02) ==> Suspected discontinuity encountered at r=1.05085447e+00 (|T^5| = 6.55616101e+02) ==> Suspected discontinuity encountered at r=1.06085447e+00 (|T^5| = 1.00332913e+03) ==> Suspected discontinuity encountered at r=1.07085447e+00 (|T^5| = 1.82937184e+02) ==> Suspected discontinuity encountered at r=1.08085447e+00 (|T^5| = 6.84124454e+02) ==> Suspected discontinuity encountered at r=1.09085447e+00 (|T^5| = 8.49616986e+02) ==> Suspected discontinuity encountered at r=1.10085447e+00 (|T^5| = 3.21151536e+02) ==> Suspected discontinuity encountered at r=1.11085447e+00 (|T^5| = 1.69375663e+02) ==> Suspected discontinuity encountered at r=1.12085447e+00 (|T^5| = 4.51212941e+02) ==> Suspected discontinuity encountered at r=1.13085447e+00 (|T^5| = 1.02873486e+02) ==> Suspected discontinuity encountered at r=1.14085447e+00 (|T^5| = 1.62648648e+02) ==> Suspected discontinuity encountered at r=1.15085447e+00 (|T^5| = 3.43052269e+02) ==> Suspected discontinuity encountered at r=1.16085447e+00 (|T^5| = 1.59986327e+02) ==> Suspected discontinuity encountered at r=1.17085447e+00 (|T^5| = 3.30362514e+01) ==> Suspected discontinuity encountered at r=1.18085447e+00 (|T^5| = 1.93873180e+02) ==> Suspected discontinuity encountered at r=1.19085447e+00 (|T^5| = 5.48972904e+01) ==> Suspected discontinuity encountered at r=1.20085447e+00 (|T^5| = 2.48397859e+01) ==> Suspected discontinuity encountered at r=1.21085447e+00 (|T^5| = 1.42448194e+02) ==> Suspected discontinuity encountered at r=1.22085447e+00 (|T^5| = 7.79605009e+01) ==> Suspected discontinuity encountered at r=1.23085447e+00 (|T^5| = 1.34382436e+00) ==> Suspected discontinuity encountered at r=1.24085447e+00 (|T^5| = 7.86002990e+01) ==> Suspected discontinuity encountered at r=1.25085447e+00 (|T^5| = 3.08089035e+01) ==> Suspected discontinuity encountered at r=1.26085447e+00 (|T^5| = 4.77874540e+00) ==> Suspected discontinuity encountered at r=1.27085447e+00 (|T^5| = 5.92505686e+01) ==> Suspected discontinuity encountered at r=1.28085447e+00 (|T^5| = 3.81666251e+01) ==> Suspected discontinuity encountered at r=1.29085447e+00 (|T^5| = 4.05117360e+00) ==> Suspected discontinuity encountered at r=1.30085447e+00 (|T^5| = 3.01892657e+01) ==> Suspected discontinuity encountered at r=1.31085447e+00 (|T^5| = 1.78585870e+01) ==> Suspected discontinuity encountered at r=1.32085447e+00 (|T^5| = 7.09274956e+00) ==> Suspected discontinuity encountered at r=1.33085447e+00 (|T^5| = 2.38851959e+01) ==> Suspected discontinuity encountered at r=1.34085447e+00 (|T^5| = 1.89439462e+01) ==> Suspected discontinuity encountered at r=1.35085447e+00 (|T^5| = 3.83233354e+00) ==> Suspected discontinuity encountered at r=1.36085447e+00 (|T^5| = 1.09575711e+01) ==> Suspected discontinuity encountered at r=1.37085447e+00 (|T^5| = 1.03610943e+01) ==> Suspected discontinuity encountered at r=1.38085447e+00 (|T^5| = 4.62730505e+00) ==> Suspected discontinuity encountered at r=1.39085447e+00 (|T^5| = 9.08560040e+00) ==> Suspected discontinuity encountered at r=1.40085447e+00 (|T^5| = 9.42502330e+00) ==> Suspected discontinuity encountered at r=1.41085447e+00 (|T^5| = 2.86053556e+00) ==> Suspected discontinuity encountered at r=1.42085447e+00 (|T^5| = 3.72481737e+00) ==> Suspected discontinuity encountered at r=1.43085447e+00 (|T^5| = 5.86609982e+00) ==> Suspected discontinuity encountered at r=1.44085447e+00 (|T^5| = 2.54924200e+00) ==> Suspected discontinuity encountered at r=1.45085447e+00 (|T^5| = 3.19478862e+00) ==> Suspected discontinuity encountered at r=1.46085447e+00 (|T^5| = 4.61133511e+00) ==> Suspected discontinuity encountered at r=1.47085447e+00 (|T^5| = 2.01809110e+00) ==> Suspected discontinuity encountered at r=1.48085447e+00 (|T^5| = 1.15633483e+00) ==> Suspected discontinuity encountered at r=1.49085447e+00 (|T^5| = 3.21138224e+00) ==> Suspected discontinuity encountered at r=1.50085447e+00 (|T^5| = 1.33370248e+00) ==> Suspected discontinuity encountered at r=1.52085447e+00 (|T^5| = 2.31087344e+00) ==> Suspected discontinuity encountered at r=1.53085447e+00 (|T^5| = 1.26752356e+00) ==> Suspected discontinuity encountered at r=1.55085447e+00 (|T^5| = 1.69803179e+00) ==> Suspected discontinuity encountered at r=1.58085447e+00 (|T^5| = 1.18511349e+00) ==> Suspected discontinuity encountered at r=4.47085447e+00 (|T^5| = 2.83203120e+01) ==> Suspected discontinuity encountered at r=4.48085447e+00 (|T^5| = 1.41608996e+02) ==> Suspected discontinuity encountered at r=4.49085447e+00 (|T^5| = 2.83233206e+02) ==> Suspected discontinuity encountered at r=4.50085447e+00 (|T^5| = 2.83248763e+02) ==> Suspected discontinuity encountered at r=4.51085447e+00 (|T^5| = 1.41632337e+02) ==> Suspected discontinuity encountered at r=4.52085447e+00 (|T^5| = 2.83280954e+01) ----------------------------------------------------------------------------------------------------- DIMER F--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19184700e+00 -1.16276507e+00 31 62 none Cutoff separation: 5.73238208e+00 -2.20693972e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.20693972e-16 yes 1st-Deriv 2.22600424e-09 yes 2nd-Deriv -7.38024325e-08 yes 3rd-Deriv 1.44965999e-07 yes C o n t i n u i t y Checking continuity for r = [1.09592,5.73238] at 464 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-FNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FNa.dat") ==> Suspected discontinuity encountered at r=1.11592350e+00 (|T^5| = 1.65426643e+02) ==> Suspected discontinuity encountered at r=1.12592350e+00 (|T^5| = 1.67566054e+02) ==> Suspected discontinuity encountered at r=1.13592350e+00 (|T^5| = 4.95263969e+01) ==> Suspected discontinuity encountered at r=1.14592350e+00 (|T^5| = 6.19513330e+01) ==> Suspected discontinuity encountered at r=1.15592350e+00 (|T^5| = 9.94581859e+01) ==> Suspected discontinuity encountered at r=1.16592350e+00 (|T^5| = 3.88081454e+01) ==> Suspected discontinuity encountered at r=1.17592350e+00 (|T^5| = 5.46983032e+01) ==> Suspected discontinuity encountered at r=1.18592350e+00 (|T^5| = 7.81573434e+01) ==> Suspected discontinuity encountered at r=1.19592350e+00 (|T^5| = 3.38709708e+01) ==> Suspected discontinuity encountered at r=1.20592350e+00 (|T^5| = 1.83289469e+01) ==> Suspected discontinuity encountered at r=1.21592350e+00 (|T^5| = 5.24811670e+01) ==> Suspected discontinuity encountered at r=1.22592350e+00 (|T^5| = 2.01544198e+01) ==> Suspected discontinuity encountered at r=1.23592350e+00 (|T^5| = 1.47454060e+01) ==> Suspected discontinuity encountered at r=1.24592350e+00 (|T^5| = 3.78391777e+01) ==> Suspected discontinuity encountered at r=1.25592350e+00 (|T^5| = 2.04568148e+01) ==> Suspected discontinuity encountered at r=1.26592350e+00 (|T^5| = 3.71410657e+00) ==> Suspected discontinuity encountered at r=1.27592350e+00 (|T^5| = 2.67922556e+01) ==> Suspected discontinuity encountered at r=1.28592350e+00 (|T^5| = 1.06499932e+01) ==> Suspected discontinuity encountered at r=1.29592350e+00 (|T^5| = 1.60937467e+00) ==> Suspected discontinuity encountered at r=1.30592350e+00 (|T^5| = 1.88013819e+01) ==> Suspected discontinuity encountered at r=1.31592350e+00 (|T^5| = 1.17509840e+01) ==> Suspected discontinuity encountered at r=1.33592350e+00 (|T^5| = 1.30039772e+01) ==> Suspected discontinuity encountered at r=1.34592350e+00 (|T^5| = 6.03415263e+00) ==> Suspected discontinuity encountered at r=1.35592350e+00 (|T^5| = 1.76121747e+00) ==> Suspected discontinuity encountered at r=1.36592350e+00 (|T^5| = 9.32189272e+00) ==> Suspected discontinuity encountered at r=1.37592350e+00 (|T^5| = 6.70690890e+00) ==> Suspected discontinuity encountered at r=1.38592350e+00 (|T^5| = 1.12790998e+00) ==> Suspected discontinuity encountered at r=1.39592350e+00 (|T^5| = 5.92003652e+00) ==> Suspected discontinuity encountered at r=1.40592350e+00 (|T^5| = 3.68636675e+00) ==> Suspected discontinuity encountered at r=1.41592350e+00 (|T^5| = 1.95538319e+00) ==> Suspected discontinuity encountered at r=1.42592350e+00 (|T^5| = 4.47627590e+00) ==> Suspected discontinuity encountered at r=1.43592350e+00 (|T^5| = 3.84063560e+00) ==> Suspected discontinuity encountered at r=1.44592350e+00 (|T^5| = 1.01222148e+00) ==> Suspected discontinuity encountered at r=1.45592350e+00 (|T^5| = 2.51091574e+00) ==> Suspected discontinuity encountered at r=1.46592350e+00 (|T^5| = 2.35325500e+00) ==> Suspected discontinuity encountered at r=1.47592350e+00 (|T^5| = 1.37946754e+00) ==> Suspected discontinuity encountered at r=1.48592350e+00 (|T^5| = 1.99930936e+00) ==> Suspected discontinuity encountered at r=1.49592350e+00 (|T^5| = 2.20675677e+00) ==> Suspected discontinuity encountered at r=1.52592350e+00 (|T^5| = 1.50509067e+00) ==> Suspected discontinuity encountered at r=1.55592350e+00 (|T^5| = 1.24090605e+00) ==> Suspected discontinuity encountered at r=4.47592350e+00 (|T^5| = 8.45187958e+00) ==> Suspected discontinuity encountered at r=4.48592350e+00 (|T^5| = 2.85168764e+01) ==> Suspected discontinuity encountered at r=4.49592350e+00 (|T^5| = 4.79101698e+01) ==> Suspected discontinuity encountered at r=4.50592350e+00 (|T^5| = 4.33779000e+01) ==> Suspected discontinuity encountered at r=4.51592350e+00 (|T^5| = 2.03414717e+01) ==> Suspected discontinuity encountered at r=4.52592350e+00 (|T^5| = 3.89073258e+00) ----------------------------------------------------------------------------------------------------- DIMER F--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74987935e+00 -1.08388394e+00 32 64 none Cutoff separation: 6.20163342e+00 -2.21856788e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.21856788e-16 yes 1st-Deriv 1.20750881e-07 yes 2nd-Deriv -2.36649811e-07 yes 3rd-Deriv -1.21909569e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37494,6.20163] at 483 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-FRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FRb.dat") ==> Suspected discontinuity encountered at r=1.39493967e+00 (|T^5| = 7.19773622e+00) ==> Suspected discontinuity encountered at r=1.40493967e+00 (|T^5| = 7.28064454e+00) ==> Suspected discontinuity encountered at r=1.41493967e+00 (|T^5| = 9.13624232e+00) ==> Suspected discontinuity encountered at r=1.42493967e+00 (|T^5| = 6.13092379e+00) ==> Suspected discontinuity encountered at r=1.43493967e+00 (|T^5| = 4.85727833e+00) ==> Suspected discontinuity encountered at r=1.44493967e+00 (|T^5| = 1.89001033e+00) ==> Suspected discontinuity encountered at r=1.45493967e+00 (|T^5| = 2.94942250e+00) ==> Suspected discontinuity encountered at r=1.46493967e+00 (|T^5| = 2.71096724e+00) ==> Suspected discontinuity encountered at r=1.47493967e+00 (|T^5| = 4.08358422e+00) ==> Suspected discontinuity encountered at r=1.48493967e+00 (|T^5| = 2.67603082e+00) ==> Suspected discontinuity encountered at r=1.49493967e+00 (|T^5| = 2.31712875e+00) ==> Suspected discontinuity encountered at r=1.51493967e+00 (|T^5| = 1.21014515e+00) ==> Suspected discontinuity encountered at r=1.52493967e+00 (|T^5| = 1.04124577e+00) ==> Suspected discontinuity encountered at r=1.53493967e+00 (|T^5| = 1.82870084e+00) ==> Suspected discontinuity encountered at r=1.54493967e+00 (|T^5| = 1.24499608e+00) ==> Suspected discontinuity encountered at r=1.55493967e+00 (|T^5| = 1.10921792e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FRb.dat") ==> Suspected discontinuity encountered at r=1.39493967e+00 (|T^5| = 2.11655884e+03) ==> Suspected discontinuity encountered at r=1.40493967e+00 (|T^5| = 1.73456620e+03) ==> Suspected discontinuity encountered at r=1.41493967e+00 (|T^5| = 3.77468159e+02) ==> Suspected discontinuity encountered at r=1.42493967e+00 (|T^5| = 9.91616539e+02) ==> Suspected discontinuity encountered at r=1.43493967e+00 (|T^5| = 9.79567612e+02) ==> Suspected discontinuity encountered at r=1.44493967e+00 (|T^5| = 4.56682581e+02) ==> Suspected discontinuity encountered at r=1.45493967e+00 (|T^5| = 8.18335367e+02) ==> Suspected discontinuity encountered at r=1.46493967e+00 (|T^5| = 8.79558616e+02) ==> Suspected discontinuity encountered at r=1.47493967e+00 (|T^5| = 2.80927379e+02) ==> Suspected discontinuity encountered at r=1.48493967e+00 (|T^5| = 3.40700107e+02) ==> Suspected discontinuity encountered at r=1.49493967e+00 (|T^5| = 5.61844608e+02) ==> Suspected discontinuity encountered at r=1.50493967e+00 (|T^5| = 2.52389285e+02) ==> Suspected discontinuity encountered at r=1.51493967e+00 (|T^5| = 2.90384730e+02) ==> Suspected discontinuity encountered at r=1.52493967e+00 (|T^5| = 4.38247559e+02) ==> Suspected discontinuity encountered at r=1.53493967e+00 (|T^5| = 1.99043034e+02) ==> Suspected discontinuity encountered at r=1.54493967e+00 (|T^5| = 1.05678332e+02) ==> Suspected discontinuity encountered at r=1.55493967e+00 (|T^5| = 3.11911101e+02) ==> Suspected discontinuity encountered at r=1.56493967e+00 (|T^5| = 1.33362573e+02) ==> Suspected discontinuity encountered at r=1.57493967e+00 (|T^5| = 8.23450845e+01) ==> Suspected discontinuity encountered at r=1.58493967e+00 (|T^5| = 2.23724032e+02) ==> Suspected discontinuity encountered at r=1.59493967e+00 (|T^5| = 1.26085886e+02) ==> Suspected discontinuity encountered at r=1.60493967e+00 (|T^5| = 2.19168873e+01) ==> Suspected discontinuity encountered at r=1.61493967e+00 (|T^5| = 1.67262068e+02) ==> Suspected discontinuity encountered at r=1.62493967e+00 (|T^5| = 7.13803761e+01) ==> Suspected discontinuity encountered at r=1.63493967e+00 (|T^5| = 8.15265448e+00) ==> Suspected discontinuity encountered at r=1.64493967e+00 (|T^5| = 1.16638171e+02) ==> Suspected discontinuity encountered at r=1.65493967e+00 (|T^5| = 7.53164175e+01) ==> Suspected discontinuity encountered at r=1.66493967e+00 (|T^5| = 3.31351613e+00) ==> Suspected discontinuity encountered at r=1.67493967e+00 (|T^5| = 8.50582868e+01) ==> Suspected discontinuity encountered at r=1.68493967e+00 (|T^5| = 4.07343887e+01) ==> Suspected discontinuity encountered at r=1.69493967e+00 (|T^5| = 1.29191706e+01) ==> Suspected discontinuity encountered at r=1.70493967e+00 (|T^5| = 6.12408201e+01) ==> Suspected discontinuity encountered at r=1.71493967e+00 (|T^5| = 4.83634939e+01) ==> Suspected discontinuity encountered at r=1.73493967e+00 (|T^5| = 3.71016297e+01) ==> Suspected discontinuity encountered at r=1.74493967e+00 (|T^5| = 2.66493193e+01) ==> Suspected discontinuity encountered at r=1.75493967e+00 (|T^5| = 8.38489618e+00) ==> Suspected discontinuity encountered at r=1.76493967e+00 (|T^5| = 3.76277885e+01) ==> Suspected discontinuity encountered at r=1.77493967e+00 (|T^5| = 1.06348812e+01) ==> Suspected discontinuity encountered at r=1.78493967e+00 (|T^5| = 5.42478104e+00) ==> Suspected discontinuity encountered at r=1.79493967e+00 (|T^5| = 8.99626630e+00) ==> Suspected discontinuity encountered at r=1.80493967e+00 (|T^5| = 1.92879799e+01) ==> Suspected discontinuity encountered at r=1.81493967e+00 (|T^5| = 6.18608838e+00) ==> Suspected discontinuity encountered at r=1.82493967e+00 (|T^5| = 2.12935197e+01) ==> Suspected discontinuity encountered at r=1.83493967e+00 (|T^5| = 1.43852874e+00) ==> Suspected discontinuity encountered at r=1.84493967e+00 (|T^5| = 2.35607357e+00) ==> Suspected discontinuity encountered at r=1.85493967e+00 (|T^5| = 1.66824343e+00) ==> Suspected discontinuity encountered at r=1.86493967e+00 (|T^5| = 1.20641840e+01) ==> Suspected discontinuity encountered at r=1.87493967e+00 (|T^5| = 4.81427751e+00) ==> Suspected discontinuity encountered at r=1.88493967e+00 (|T^5| = 1.18786550e+01) ==> Suspected discontinuity encountered at r=1.91493967e+00 (|T^5| = 4.19668704e+00) ==> Suspected discontinuity encountered at r=1.92493967e+00 (|T^5| = 6.36737575e+00) ==> Suspected discontinuity encountered at r=1.93493967e+00 (|T^5| = 3.80840039e+00) ==> Suspected discontinuity encountered at r=1.94493967e+00 (|T^5| = 6.35018864e+00) ==> Suspected discontinuity encountered at r=1.96493967e+00 (|T^5| = 2.26441162e+00) ==> Suspected discontinuity encountered at r=1.97493967e+00 (|T^5| = 3.58478162e+00) ==> Suspected discontinuity encountered at r=1.98493967e+00 (|T^5| = 2.58155932e+00) ==> Suspected discontinuity encountered at r=1.99493967e+00 (|T^5| = 2.97710836e+00) ==> Suspected discontinuity encountered at r=2.00493967e+00 (|T^5| = 3.28234942e+00) ==> Suspected discontinuity encountered at r=2.01493967e+00 (|T^5| = 1.09504722e+00) ==> Suspected discontinuity encountered at r=2.02493967e+00 (|T^5| = 2.36920486e+00) ==> Suspected discontinuity encountered at r=2.03493967e+00 (|T^5| = 2.32581728e+00) ==> Suspected discontinuity encountered at r=2.05493967e+00 (|T^5| = 2.14707197e+00) ==> Suspected discontinuity encountered at r=2.06493967e+00 (|T^5| = 1.61828419e+00) ==> Suspected discontinuity encountered at r=2.07493967e+00 (|T^5| = 1.07709559e+00) ==> Suspected discontinuity encountered at r=2.08493967e+00 (|T^5| = 1.87390355e+00) ==> Suspected discontinuity encountered at r=2.09493967e+00 (|T^5| = 1.26701162e+00) ==> Suspected discontinuity encountered at r=2.11493967e+00 (|T^5| = 1.39788490e+00) ==> Suspected discontinuity encountered at r=2.14493967e+00 (|T^5| = 1.26020295e+00) ==> Suspected discontinuity encountered at r=4.84493967e+00 (|T^5| = 3.79648396e+01) ==> Suspected discontinuity encountered at r=4.85493967e+00 (|T^5| = 1.89808874e+02) ==> Suspected discontinuity encountered at r=4.86493967e+00 (|T^5| = 3.79586246e+02) ==> Suspected discontinuity encountered at r=4.87493967e+00 (|T^5| = 3.79553870e+02) ==> Suspected discontinuity encountered at r=4.88493967e+00 (|T^5| = 1.89760291e+02) ==> Suspected discontinuity encountered at r=4.89493967e+00 (|T^5| = 3.79486337e+01) ----------------------------------------------------------------------------------------------------- DIMER I--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.52230191e+00 -6.04577581e-01 33 66 none Cutoff separation: 6.94790435e+00 -2.12744684e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.12744678e-16 yes 1st-Deriv 2.58670237e-08 yes 2nd-Deriv -1.75889205e-07 yes 3rd-Deriv 8.17915770e-07 yes C o n t i n u i t y Checking continuity for r = [1.76115,6.94790] at 519 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-IK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-IK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-IK.dat") ==> Suspected discontinuity encountered at r=1.78115096e+00 (|T^5| = 1.96068723e+00) ==> Suspected discontinuity encountered at r=1.79115096e+00 (|T^5| = 3.04844175e+00) ==> Suspected discontinuity encountered at r=1.80115096e+00 (|T^5| = 1.92641668e+00) ==> Suspected discontinuity encountered at r=1.81115096e+00 (|T^5| = 1.41199082e+00) ==> Suspected discontinuity encountered at r=1.85115096e+00 (|T^5| = 1.60759191e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-IK.dat") ==> Suspected discontinuity encountered at r=1.78115096e+00 (|T^5| = 3.13914624e+02) ==> Suspected discontinuity encountered at r=1.79115096e+00 (|T^5| = 1.70779010e+02) ==> Suspected discontinuity encountered at r=1.80115096e+00 (|T^5| = 2.34545401e+02) ==> Suspected discontinuity encountered at r=1.81115096e+00 (|T^5| = 6.26036346e+02) ==> Suspected discontinuity encountered at r=1.82115096e+00 (|T^5| = 2.08255068e+02) ==> Suspected discontinuity encountered at r=1.83115096e+00 (|T^5| = 6.76213377e+02) ==> Suspected discontinuity encountered at r=1.84115096e+00 (|T^5| = 4.38536273e+01) ==> Suspected discontinuity encountered at r=1.85115096e+00 (|T^5| = 5.96026375e+01) ==> Suspected discontinuity encountered at r=1.86115096e+00 (|T^5| = 7.99238542e+01) ==> Suspected discontinuity encountered at r=1.87115096e+00 (|T^5| = 3.80054301e+02) ==> Suspected discontinuity encountered at r=1.88115096e+00 (|T^5| = 1.60204683e+02) ==> Suspected discontinuity encountered at r=1.89115096e+00 (|T^5| = 3.70270174e+02) ==> Suspected discontinuity encountered at r=1.90115096e+00 (|T^5| = 1.29651339e+01) ==> Suspected discontinuity encountered at r=1.91115096e+00 (|T^5| = 3.94915851e+01) ==> Suspected discontinuity encountered at r=1.92115096e+00 (|T^5| = 1.42633192e+02) ==> Suspected discontinuity encountered at r=1.93115096e+00 (|T^5| = 1.92583443e+02) ==> Suspected discontinuity encountered at r=1.94115096e+00 (|T^5| = 1.25581017e+02) ==> Suspected discontinuity encountered at r=1.95115096e+00 (|T^5| = 1.94670964e+02) ==> Suspected discontinuity encountered at r=1.96115096e+00 (|T^5| = 3.07101657e+01) ==> Suspected discontinuity encountered at r=1.97115096e+00 (|T^5| = 7.97224373e+01) ==> Suspected discontinuity encountered at r=1.98115096e+00 (|T^5| = 1.14361728e+02) ==> Suspected discontinuity encountered at r=1.99115096e+00 (|T^5| = 7.33593279e+01) ==> Suspected discontinuity encountered at r=2.00115096e+00 (|T^5| = 9.65076422e+01) ==> Suspected discontinuity encountered at r=2.01115096e+00 (|T^5| = 9.90813100e+01) ==> Suspected discontinuity encountered at r=2.02115096e+00 (|T^5| = 3.90232384e+01) ==> Suspected discontinuity encountered at r=2.03115096e+00 (|T^5| = 7.77824325e+01) ==> Suspected discontinuity encountered at r=2.04115096e+00 (|T^5| = 7.15575899e+01) ==> Suspected discontinuity encountered at r=2.05115096e+00 (|T^5| = 1.40245306e+01) ==> Suspected discontinuity encountered at r=2.06115096e+00 (|T^5| = 6.80313137e+01) ==> Suspected discontinuity encountered at r=2.07115096e+00 (|T^5| = 4.78353432e+01) ==> Suspected discontinuity encountered at r=2.08115096e+00 (|T^5| = 3.60098048e+01) ==> Suspected discontinuity encountered at r=2.09115096e+00 (|T^5| = 5.92787719e+01) ==> Suspected discontinuity encountered at r=2.10115096e+00 (|T^5| = 3.76484953e+01) ==> Suspected discontinuity encountered at r=2.11115096e+00 (|T^5| = 8.94453621e+00) ==> Suspected discontinuity encountered at r=2.12115096e+00 (|T^5| = 4.32652408e+01) ==> Suspected discontinuity encountered at r=2.13115096e+00 (|T^5| = 2.09275132e+01) ==> Suspected discontinuity encountered at r=2.14115096e+00 (|T^5| = 2.78165426e+01) ==> Suspected discontinuity encountered at r=2.15115096e+00 (|T^5| = 3.86349624e+01) ==> Suspected discontinuity encountered at r=2.16115096e+00 (|T^5| = 1.57402318e+01) ==> Suspected discontinuity encountered at r=2.17115096e+00 (|T^5| = 1.39398838e+01) ==> Suspected discontinuity encountered at r=2.18115096e+00 (|T^5| = 2.42072294e+01) ==> Suspected discontinuity encountered at r=2.19115096e+00 (|T^5| = 7.19216049e+00) ==> Suspected discontinuity encountered at r=2.20115096e+00 (|T^5| = 1.90320753e+01) ==> Suspected discontinuity encountered at r=2.21115096e+00 (|T^5| = 2.17383464e+01) ==> Suspected discontinuity encountered at r=2.22115096e+00 (|T^5| = 3.15012354e+00) ==> Suspected discontinuity encountered at r=2.23115096e+00 (|T^5| = 1.21367953e+01) ==> Suspected discontinuity encountered at r=2.24115096e+00 (|T^5| = 1.14556155e+01) ==> Suspected discontinuity encountered at r=2.26115096e+00 (|T^5| = 1.20518937e+01) ==> Suspected discontinuity encountered at r=2.27115096e+00 (|T^5| = 1.06202454e+01) ==> Suspected discontinuity encountered at r=2.28115096e+00 (|T^5| = 2.76233958e+00) ==> Suspected discontinuity encountered at r=2.29115096e+00 (|T^5| = 8.86128977e+00) ==> Suspected discontinuity encountered at r=2.30115096e+00 (|T^5| = 4.36279580e+00) ==> Suspected discontinuity encountered at r=2.31115096e+00 (|T^5| = 1.58445366e+00) ==> Suspected discontinuity encountered at r=2.32115096e+00 (|T^5| = 7.18846552e+00) ==> Suspected discontinuity encountered at r=2.33115096e+00 (|T^5| = 4.36247828e+00) ==> Suspected discontinuity encountered at r=2.34115096e+00 (|T^5| = 4.57311682e+00) ==> Suspected discontinuity encountered at r=2.35115096e+00 (|T^5| = 5.82232351e+00) ==> Suspected discontinuity encountered at r=2.37115096e+00 (|T^5| = 1.86905705e+00) ==> Suspected discontinuity encountered at r=2.38115096e+00 (|T^5| = 4.03877262e+00) ==> Suspected discontinuity encountered at r=2.39115096e+00 (|T^5| = 1.26498684e+00) ==> Suspected discontinuity encountered at r=2.40115096e+00 (|T^5| = 4.35635014e+00) ==> Suspected discontinuity encountered at r=2.41115096e+00 (|T^5| = 3.50633266e+00) ==> Suspected discontinuity encountered at r=2.43115096e+00 (|T^5| = 1.36269331e+00) ==> Suspected discontinuity encountered at r=2.44115096e+00 (|T^5| = 2.10282650e+00) ==> Suspected discontinuity encountered at r=2.46115096e+00 (|T^5| = 3.35983940e+00) ==> Suspected discontinuity encountered at r=2.47115096e+00 (|T^5| = 1.88062875e+00) ==> Suspected discontinuity encountered at r=2.52115096e+00 (|T^5| = 2.25058591e+00) ==> Suspected discontinuity encountered at r=2.58115096e+00 (|T^5| = 1.36968678e+00) ==> Suspected discontinuity encountered at r=6.09115096e+00 (|T^5| = 2.86796515e+00) ==> Suspected discontinuity encountered at r=6.10115096e+00 (|T^5| = 6.58716592e+00) ==> Suspected discontinuity encountered at r=6.11115096e+00 (|T^5| = 7.01638535e+00) ==> Suspected discontinuity encountered at r=6.12115096e+00 (|T^5| = 3.63845256e+00) ----------------------------------------------------------------------------------------------------- DIMER I--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95119457e+00 -8.80331730e-01 34 68 none Cutoff separation: 6.38354117e+00 -2.22195786e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.22195786e-16 yes 1st-Deriv 7.37921160e-08 yes 2nd-Deriv -6.17647344e-07 yes 3rd-Deriv 4.64101147e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47560,6.38354] at 491 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-ILi.dat") ==> Suspected discontinuity encountered at r=1.49559728e+00 (|T^5| = 1.12965185e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ILi.dat") ==> Suspected discontinuity encountered at r=1.49559728e+00 (|T^5| = 1.68566049e+01) ==> Suspected discontinuity encountered at r=1.50559728e+00 (|T^5| = 1.44326276e+01) ==> Suspected discontinuity encountered at r=1.51559728e+00 (|T^5| = 1.23666196e+01) ==> Suspected discontinuity encountered at r=1.52559728e+00 (|T^5| = 1.06091489e+01) ==> Suspected discontinuity encountered at r=1.53559728e+00 (|T^5| = 9.11168045e+00) ==> Suspected discontinuity encountered at r=1.54559728e+00 (|T^5| = 7.82922914e+00) ==> Suspected discontinuity encountered at r=1.55559728e+00 (|T^5| = 6.73766364e+00) ==> Suspected discontinuity encountered at r=1.56559728e+00 (|T^5| = 5.80475043e+00) ==> Suspected discontinuity encountered at r=1.57559728e+00 (|T^5| = 5.00252936e+00) ==> Suspected discontinuity encountered at r=1.58559728e+00 (|T^5| = 4.31648419e+00) ==> Suspected discontinuity encountered at r=1.59559728e+00 (|T^5| = 3.72833608e+00) ==> Suspected discontinuity encountered at r=1.60559728e+00 (|T^5| = 3.22218818e+00) ==> Suspected discontinuity encountered at r=1.61559728e+00 (|T^5| = 2.78748172e+00) ==> Suspected discontinuity encountered at r=1.62559728e+00 (|T^5| = 2.41546009e+00) ==> Suspected discontinuity encountered at r=1.63559728e+00 (|T^5| = 2.09277746e+00) ==> Suspected discontinuity encountered at r=1.64559728e+00 (|T^5| = 1.81545583e+00) ==> Suspected discontinuity encountered at r=1.65559728e+00 (|T^5| = 1.57635888e+00) ==> Suspected discontinuity encountered at r=1.66559728e+00 (|T^5| = 1.36969605e+00) ==> Suspected discontinuity encountered at r=1.67559728e+00 (|T^5| = 1.19068737e+00) ==> Suspected discontinuity encountered at r=1.68559728e+00 (|T^5| = 1.03727836e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ILi.dat") ==> Suspected discontinuity encountered at r=1.49559728e+00 (|T^5| = 3.55153480e+02) ==> Suspected discontinuity encountered at r=1.50559728e+00 (|T^5| = 2.43074343e+02) ==> Suspected discontinuity encountered at r=1.51559728e+00 (|T^5| = 2.01037061e+02) ==> Suspected discontinuity encountered at r=1.52559728e+00 (|T^5| = 9.99910262e+01) ==> Suspected discontinuity encountered at r=1.53559728e+00 (|T^5| = 1.24469768e+02) ==> Suspected discontinuity encountered at r=1.54559728e+00 (|T^5| = 1.07967358e+02) ==> Suspected discontinuity encountered at r=1.55559728e+00 (|T^5| = 1.40386187e+02) ==> Suspected discontinuity encountered at r=1.56559728e+00 (|T^5| = 9.70859231e+01) ==> Suspected discontinuity encountered at r=1.57559728e+00 (|T^5| = 8.30633411e+01) ==> Suspected discontinuity encountered at r=1.58559728e+00 (|T^5| = 3.78375310e+01) ==> Suspected discontinuity encountered at r=1.59559728e+00 (|T^5| = 4.63099350e+01) ==> Suspected discontinuity encountered at r=1.60559728e+00 (|T^5| = 4.02034590e+01) ==> Suspected discontinuity encountered at r=1.61559728e+00 (|T^5| = 5.59070589e+01) ==> Suspected discontinuity encountered at r=1.62559728e+00 (|T^5| = 4.11520596e+01) ==> Suspected discontinuity encountered at r=1.63559728e+00 (|T^5| = 3.48215241e+01) ==> Suspected discontinuity encountered at r=1.64559728e+00 (|T^5| = 1.59955756e+01) ==> Suspected discontinuity encountered at r=1.65559728e+00 (|T^5| = 1.70673096e+01) ==> Suspected discontinuity encountered at r=1.66559728e+00 (|T^5| = 1.58190390e+01) ==> Suspected discontinuity encountered at r=1.67559728e+00 (|T^5| = 2.22575873e+01) ==> Suspected discontinuity encountered at r=1.68559728e+00 (|T^5| = 1.83900823e+01) ==> Suspected discontinuity encountered at r=1.69559728e+00 (|T^5| = 1.47890456e+01) ==> Suspected discontinuity encountered at r=1.70559728e+00 (|T^5| = 7.54336015e+00) ==> Suspected discontinuity encountered at r=1.71559728e+00 (|T^5| = 6.02460703e+00) ==> Suspected discontinuity encountered at r=1.72559728e+00 (|T^5| = 6.66070782e+00) ==> Suspected discontinuity encountered at r=1.73559728e+00 (|T^5| = 8.88688471e+00) ==> Suspected discontinuity encountered at r=1.74559728e+00 (|T^5| = 8.52035968e+00) ==> Suspected discontinuity encountered at r=1.75559728e+00 (|T^5| = 6.30679747e+00) ==> Suspected discontinuity encountered at r=1.76559728e+00 (|T^5| = 3.72001884e+00) ==> Suspected discontinuity encountered at r=1.77559728e+00 (|T^5| = 2.25335664e+00) ==> Suspected discontinuity encountered at r=1.78559728e+00 (|T^5| = 2.90422455e+00) ==> Suspected discontinuity encountered at r=1.79559728e+00 (|T^5| = 3.48598500e+00) ==> Suspected discontinuity encountered at r=1.80559728e+00 (|T^5| = 4.02739411e+00) ==> Suspected discontinuity encountered at r=1.81559728e+00 (|T^5| = 2.76425353e+00) ==> Suspected discontinuity encountered at r=1.82559728e+00 (|T^5| = 1.93586308e+00) ==> Suspected discontinuity encountered at r=1.84559728e+00 (|T^5| = 1.30805547e+00) ==> Suspected discontinuity encountered at r=1.85559728e+00 (|T^5| = 1.37494082e+00) ==> Suspected discontinuity encountered at r=1.86559728e+00 (|T^5| = 1.92083505e+00) ==> Suspected discontinuity encountered at r=1.87559728e+00 (|T^5| = 1.25216005e+00) ==> Suspected discontinuity encountered at r=1.88559728e+00 (|T^5| = 1.01237007e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ILi.dat") ==> Suspected discontinuity encountered at r=1.49559728e+00 (|T^5| = 1.22278165e+04) ==> Suspected discontinuity encountered at r=1.50559728e+00 (|T^5| = 2.47347010e+04) ==> Suspected discontinuity encountered at r=1.51559728e+00 (|T^5| = 2.98007223e+04) ==> Suspected discontinuity encountered at r=1.52559728e+00 (|T^5| = 1.04416851e+04) ==> Suspected discontinuity encountered at r=1.53559728e+00 (|T^5| = 2.18618958e+04) ==> Suspected discontinuity encountered at r=1.54559728e+00 (|T^5| = 2.50058775e+04) ==> Suspected discontinuity encountered at r=1.55559728e+00 (|T^5| = 8.58371959e+03) ==> Suspected discontinuity encountered at r=1.56559728e+00 (|T^5| = 7.58840168e+03) ==> Suspected discontinuity encountered at r=1.57559728e+00 (|T^5| = 1.52442726e+04) ==> Suspected discontinuity encountered at r=1.58559728e+00 (|T^5| = 5.26179189e+03) ==> Suspected discontinuity encountered at r=1.59559728e+00 (|T^5| = 6.58473672e+03) ==> Suspected discontinuity encountered at r=1.60559728e+00 (|T^5| = 1.13390093e+04) ==> Suspected discontinuity encountered at r=1.61559728e+00 (|T^5| = 5.24984578e+03) ==> Suspected discontinuity encountered at r=1.62559728e+00 (|T^5| = 2.00370224e+03) ==> Suspected discontinuity encountered at r=1.63559728e+00 (|T^5| = 7.50228846e+03) ==> Suspected discontinuity encountered at r=1.64559728e+00 (|T^5| = 2.60441739e+03) ==> Suspected discontinuity encountered at r=1.65559728e+00 (|T^5| = 1.46512052e+03) ==> Suspected discontinuity encountered at r=1.66559728e+00 (|T^5| = 5.30406880e+03) ==> Suspected discontinuity encountered at r=1.67559728e+00 (|T^5| = 2.90073487e+03) ==> Suspected discontinuity encountered at r=1.68559728e+00 (|T^5| = 2.95947396e+02) ==> Suspected discontinuity encountered at r=1.69559728e+00 (|T^5| = 3.47661105e+03) ==> Suspected discontinuity encountered at r=1.70559728e+00 (|T^5| = 1.56655338e+03) ==> Suspected discontinuity encountered at r=1.71559728e+00 (|T^5| = 1.26548189e+02) ==> Suspected discontinuity encountered at r=1.72559728e+00 (|T^5| = 2.89935906e+03) ==> Suspected discontinuity encountered at r=1.73559728e+00 (|T^5| = 1.03234088e+03) ==> Suspected discontinuity encountered at r=1.74559728e+00 (|T^5| = 2.39597165e+01) ==> Suspected discontinuity encountered at r=1.75559728e+00 (|T^5| = 1.29918152e+03) ==> Suspected discontinuity encountered at r=1.76559728e+00 (|T^5| = 8.96674560e+02) ==> Suspected discontinuity encountered at r=1.77559728e+00 (|T^5| = 2.88398675e+00) ==> Suspected discontinuity encountered at r=1.78559728e+00 (|T^5| = 1.34968905e+03) ==> Suspected discontinuity encountered at r=1.79559728e+00 (|T^5| = 1.55337685e+02) ==> Suspected discontinuity encountered at r=1.80559728e+00 (|T^5| = 1.93770002e+02) ==> Suspected discontinuity encountered at r=1.81559728e+00 (|T^5| = 2.97575042e+02) ==> Suspected discontinuity encountered at r=1.82559728e+00 (|T^5| = 5.96081991e+02) ==> Suspected discontinuity encountered at r=1.83559728e+00 (|T^5| = 6.73963747e+01) ==> Suspected discontinuity encountered at r=1.84559728e+00 (|T^5| = 6.87192104e+02) ==> Suspected discontinuity encountered at r=1.85559728e+00 (|T^5| = 4.72999916e+01) ==> Suspected discontinuity encountered at r=1.86559728e+00 (|T^5| = 8.53714305e+01) ==> Suspected discontinuity encountered at r=1.87559728e+00 (|T^5| = 3.93997744e+01) ==> Suspected discontinuity encountered at r=1.88559728e+00 (|T^5| = 3.41811987e+02) ==> Suspected discontinuity encountered at r=1.89559728e+00 (|T^5| = 7.95597874e+01) ==> Suspected discontinuity encountered at r=1.90559728e+00 (|T^5| = 3.48866426e+02) ==> Suspected discontinuity encountered at r=1.91559728e+00 (|T^5| = 4.22189929e+01) ==> Suspected discontinuity encountered at r=1.92559728e+00 (|T^5| = 7.77341853e+00) ==> Suspected discontinuity encountered at r=1.93559728e+00 (|T^5| = 1.04957687e+02) ==> Suspected discontinuity encountered at r=1.94559728e+00 (|T^5| = 1.66603214e+02) ==> Suspected discontinuity encountered at r=1.95559728e+00 (|T^5| = 7.14804126e+01) ==> Suspected discontinuity encountered at r=1.96559728e+00 (|T^5| = 1.71211125e+02) ==> Suspected discontinuity encountered at r=1.97559728e+00 (|T^5| = 6.10041673e+00) ==> Suspected discontinuity encountered at r=1.98559728e+00 (|T^5| = 4.68396813e+01) ==> Suspected discontinuity encountered at r=1.99559728e+00 (|T^5| = 8.42418696e+01) ==> Suspected discontinuity encountered at r=2.00559728e+00 (|T^5| = 6.40111998e+01) ==> Suspected discontinuity encountered at r=2.01559728e+00 (|T^5| = 5.68917678e+01) ==> Suspected discontinuity encountered at r=2.02559728e+00 (|T^5| = 8.17062813e+01) ==> Suspected discontinuity encountered at r=2.03559728e+00 (|T^5| = 1.22440740e+01) ==> Suspected discontinuity encountered at r=2.04559728e+00 (|T^5| = 4.84312470e+01) ==> Suspected discontinuity encountered at r=2.05559728e+00 (|T^5| = 5.13481909e+01) ==> Suspected discontinuity encountered at r=2.06559728e+00 (|T^5| = 1.59652166e+01) ==> Suspected discontinuity encountered at r=2.07559728e+00 (|T^5| = 3.96861499e+01) ==> Suspected discontinuity encountered at r=2.08559728e+00 (|T^5| = 3.76359149e+01) ==> Suspected discontinuity encountered at r=2.09559728e+00 (|T^5| = 1.57433264e+01) ==> Suspected discontinuity encountered at r=2.10559728e+00 (|T^5| = 3.62490661e+01) ==> Suspected discontinuity encountered at r=2.11559728e+00 (|T^5| = 2.66405217e+01) ==> Suspected discontinuity encountered at r=2.12559728e+00 (|T^5| = 1.79575800e+00) ==> Suspected discontinuity encountered at r=2.13559728e+00 (|T^5| = 2.44269739e+01) ==> Suspected discontinuity encountered at r=2.14559728e+00 (|T^5| = 1.62498744e+01) ==> Suspected discontinuity encountered at r=2.15559728e+00 (|T^5| = 1.29841241e+01) ==> Suspected discontinuity encountered at r=2.16559728e+00 (|T^5| = 2.28884780e+01) ==> Suspected discontinuity encountered at r=2.17559728e+00 (|T^5| = 1.16706874e+01) ==> Suspected discontinuity encountered at r=2.18559728e+00 (|T^5| = 6.02184486e+00) ==> Suspected discontinuity encountered at r=2.19559728e+00 (|T^5| = 1.32338534e+01) ==> Suspected discontinuity encountered at r=2.20559728e+00 (|T^5| = 6.15253271e+00) ==> Suspected discontinuity encountered at r=2.21559728e+00 (|T^5| = 8.83982101e+00) ==> Suspected discontinuity encountered at r=2.22559728e+00 (|T^5| = 1.25735279e+01) ==> Suspected discontinuity encountered at r=2.23559728e+00 (|T^5| = 3.63179986e+00) ==> Suspected discontinuity encountered at r=2.24559728e+00 (|T^5| = 5.42498007e+00) ==> Suspected discontinuity encountered at r=2.25559728e+00 (|T^5| = 6.10779958e+00) ==> Suspected discontinuity encountered at r=2.26559728e+00 (|T^5| = 1.63218179e+00) ==> Suspected discontinuity encountered at r=2.27559728e+00 (|T^5| = 5.39570323e+00) ==> Suspected discontinuity encountered at r=2.28559728e+00 (|T^5| = 6.06752277e+00) ==> Suspected discontinuity encountered at r=2.30559728e+00 (|T^5| = 3.86420057e+00) ==> Suspected discontinuity encountered at r=2.31559728e+00 (|T^5| = 2.34287029e+00) ==> Suspected discontinuity encountered at r=2.33559728e+00 (|T^5| = 3.06706165e+00) ==> Suspected discontinuity encountered at r=2.34559728e+00 (|T^5| = 2.57336911e+00) ==> Suspected discontinuity encountered at r=2.35559728e+00 (|T^5| = 1.30910140e+00) ==> Suspected discontinuity encountered at r=2.36559728e+00 (|T^5| = 2.44997521e+00) ==> Suspected discontinuity encountered at r=2.39559728e+00 (|T^5| = 1.63704660e+00) ==> Suspected discontinuity encountered at r=2.41559728e+00 (|T^5| = 1.40333918e+00) ==> Suspected discontinuity encountered at r=2.42559728e+00 (|T^5| = 1.42208216e+00) ==> Suspected discontinuity encountered at r=2.47559728e+00 (|T^5| = 1.09442813e+00) ==> Suspected discontinuity encountered at r=5.20559728e+00 (|T^5| = 1.91226805e+00) ==> Suspected discontinuity encountered at r=5.21559728e+00 (|T^5| = 9.53456550e+00) ==> Suspected discontinuity encountered at r=5.22559728e+00 (|T^5| = 1.89911177e+01) ==> Suspected discontinuity encountered at r=5.23559728e+00 (|T^5| = 1.88643078e+01) ==> Suspected discontinuity encountered at r=5.24559728e+00 (|T^5| = 9.30786387e+00) ==> Suspected discontinuity encountered at r=5.25559728e+00 (|T^5| = 1.78805443e+00) ----------------------------------------------------------------------------------------------------- DIMER I--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01538956e+00 -7.22332937e-01 34 68 none Cutoff separation: 6.62541906e+00 -2.66831656e-16 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.66831643e-16 yes 1st-Deriv 3.56370819e-08 yes 2nd-Deriv -2.71554593e-07 yes 3rd-Deriv 1.50991439e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50769,6.62542] at 512 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-INa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-INa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-INa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-INa.dat") ==> Suspected discontinuity encountered at r=1.52769478e+00 (|T^5| = 7.42335620e+00) ==> Suspected discontinuity encountered at r=1.53769478e+00 (|T^5| = 4.16741265e+00) ==> Suspected discontinuity encountered at r=1.54769478e+00 (|T^5| = 1.01584661e+01) ==> Suspected discontinuity encountered at r=1.55769478e+00 (|T^5| = 6.16964090e+00) ==> Suspected discontinuity encountered at r=1.56769478e+00 (|T^5| = 1.26992167e+00) ==> Suspected discontinuity encountered at r=1.57769478e+00 (|T^5| = 8.42678199e+00) ==> Suspected discontinuity encountered at r=1.58769478e+00 (|T^5| = 4.39432807e+00) ==> Suspected discontinuity encountered at r=1.60769478e+00 (|T^5| = 6.00991753e+00) ==> Suspected discontinuity encountered at r=1.61769478e+00 (|T^5| = 4.24873244e+00) ==> Suspected discontinuity encountered at r=1.63769478e+00 (|T^5| = 5.07397986e+00) ==> Suspected discontinuity encountered at r=1.64769478e+00 (|T^5| = 2.68064477e+00) ==> Suspected discontinuity encountered at r=1.66769478e+00 (|T^5| = 3.58537621e+00) ==> Suspected discontinuity encountered at r=1.67769478e+00 (|T^5| = 2.83903355e+00) ==> Suspected discontinuity encountered at r=1.69769478e+00 (|T^5| = 2.78990617e+00) ==> Suspected discontinuity encountered at r=1.70769478e+00 (|T^5| = 2.00524466e+00) ==> Suspected discontinuity encountered at r=1.72769478e+00 (|T^5| = 2.55764222e+00) ==> Suspected discontinuity encountered at r=1.73769478e+00 (|T^5| = 1.36247091e+00) ==> Suspected discontinuity encountered at r=1.75769478e+00 (|T^5| = 1.16666440e+00) ==> Suspected discontinuity encountered at r=1.76769478e+00 (|T^5| = 1.37063214e+00) ==> Suspected discontinuity encountered at r=1.78769478e+00 (|T^5| = 1.61973685e+00) ==> Suspected discontinuity encountered at r=1.82769478e+00 (|T^5| = 1.04292278e+00) ==> Suspected discontinuity encountered at r=1.84769478e+00 (|T^5| = 1.06061963e+00) ==> Suspected discontinuity encountered at r=5.56769478e+00 (|T^5| = 1.26963774e+02) ==> Suspected discontinuity encountered at r=5.57769478e+00 (|T^5| = 6.34836619e+02) ==> Suspected discontinuity encountered at r=5.58769478e+00 (|T^5| = 1.26970940e+03) ==> Suspected discontinuity encountered at r=5.59769478e+00 (|T^5| = 1.26974625e+03) ==> Suspected discontinuity encountered at r=5.60769478e+00 (|T^5| = 6.34891903e+02) ==> Suspected discontinuity encountered at r=5.61769478e+00 (|T^5| = 1.26982209e+02) ----------------------------------------------------------------------------------------------------- DIMER I--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66780152e+00 -5.31683642e-01 35 70 none Cutoff separation: 7.09260863e+00 -2.21370482e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.21370481e-16 yes 1st-Deriv 6.63602262e-09 yes 2nd-Deriv -4.30773177e-08 yes 3rd-Deriv 1.88225805e-07 yes C o n t i n u i t y Checking continuity for r = [1.83390,7.09261] at 526 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-IRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-IRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-IRb.dat") ==> Suspected discontinuity encountered at r=1.85390076e+00 (|T^5| = 2.76430607e+00) ==> Suspected discontinuity encountered at r=1.86390076e+00 (|T^5| = 2.73926185e+00) ==> Suspected discontinuity encountered at r=1.87390076e+00 (|T^5| = 5.31652928e+00) ==> Suspected discontinuity encountered at r=1.88390076e+00 (|T^5| = 3.28451158e+00) ==> Suspected discontinuity encountered at r=1.89390076e+00 (|T^5| = 2.90369302e+00) ==> Suspected discontinuity encountered at r=1.91390076e+00 (|T^5| = 1.29612788e+00) ==> Suspected discontinuity encountered at r=1.92390076e+00 (|T^5| = 1.14812833e+00) ==> Suspected discontinuity encountered at r=1.93390076e+00 (|T^5| = 2.63905238e+00) ==> Suspected discontinuity encountered at r=1.94390076e+00 (|T^5| = 1.73204650e+00) ==> Suspected discontinuity encountered at r=1.95390076e+00 (|T^5| = 1.60303984e+00) ==> Suspected discontinuity encountered at r=1.99390076e+00 (|T^5| = 1.27166184e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-IRb.dat") ==> Suspected discontinuity encountered at r=1.85390076e+00 (|T^5| = 2.18432346e+03) ==> Suspected discontinuity encountered at r=1.86390076e+00 (|T^5| = 2.37003623e+00) ==> Suspected discontinuity encountered at r=1.87390076e+00 (|T^5| = 1.11775186e+02) ==> Suspected discontinuity encountered at r=1.88390076e+00 (|T^5| = 4.12818902e+02) ==> Suspected discontinuity encountered at r=1.89390076e+00 (|T^5| = 1.17702521e+03) ==> Suspected discontinuity encountered at r=1.90390076e+00 (|T^5| = 4.98480304e+02) ==> Suspected discontinuity encountered at r=1.91390076e+00 (|T^5| = 1.15265813e+03) ==> Suspected discontinuity encountered at r=1.92390076e+00 (|T^5| = 1.78099101e+01) ==> Suspected discontinuity encountered at r=1.93390076e+00 (|T^5| = 1.94311204e+02) ==> Suspected discontinuity encountered at r=1.94390076e+00 (|T^5| = 4.96246569e+02) ==> Suspected discontinuity encountered at r=1.95390076e+00 (|T^5| = 5.46576411e+02) ==> Suspected discontinuity encountered at r=1.96390076e+00 (|T^5| = 3.94409827e+02) ==> Suspected discontinuity encountered at r=1.97390076e+00 (|T^5| = 5.87206707e+02) ==> Suspected discontinuity encountered at r=1.98390076e+00 (|T^5| = 9.72165369e+01) ==> Suspected discontinuity encountered at r=1.99390076e+00 (|T^5| = 2.82936215e+02) ==> Suspected discontinuity encountered at r=2.00390076e+00 (|T^5| = 3.57774429e+02) ==> Suspected discontinuity encountered at r=2.01390076e+00 (|T^5| = 1.84297294e+02) ==> Suspected discontinuity encountered at r=2.02390076e+00 (|T^5| = 2.95026990e+02) ==> Suspected discontinuity encountered at r=2.03390076e+00 (|T^5| = 2.89766096e+02) ==> Suspected discontinuity encountered at r=2.04390076e+00 (|T^5| = 1.20827783e+02) ==> Suspected discontinuity encountered at r=2.05390076e+00 (|T^5| = 2.48608834e+02) ==> Suspected discontinuity encountered at r=2.06390076e+00 (|T^5| = 2.09328198e+02) ==> Suspected discontinuity encountered at r=2.07390076e+00 (|T^5| = 2.03354447e+01) ==> Suspected discontinuity encountered at r=2.08390076e+00 (|T^5| = 1.99322027e+02) ==> Suspected discontinuity encountered at r=2.09390076e+00 (|T^5| = 1.34933979e+02) ==> Suspected discontinuity encountered at r=2.10390076e+00 (|T^5| = 1.06745128e+02) ==> Suspected discontinuity encountered at r=2.11390076e+00 (|T^5| = 1.77362721e+02) ==> Suspected discontinuity encountered at r=2.12390076e+00 (|T^5| = 1.03502649e+02) ==> Suspected discontinuity encountered at r=2.13390076e+00 (|T^5| = 3.54989712e+01) ==> Suspected discontinuity encountered at r=2.14390076e+00 (|T^5| = 1.20597917e+02) ==> Suspected discontinuity encountered at r=2.15390076e+00 (|T^5| = 5.61962545e+01) ==> Suspected discontinuity encountered at r=2.16390076e+00 (|T^5| = 7.90525897e+01) ==> Suspected discontinuity encountered at r=2.17390076e+00 (|T^5| = 1.09319351e+02) ==> Suspected discontinuity encountered at r=2.18390076e+00 (|T^5| = 3.94783367e+01) ==> Suspected discontinuity encountered at r=2.19390076e+00 (|T^5| = 4.27961799e+01) ==> Suspected discontinuity encountered at r=2.20390076e+00 (|T^5| = 6.35285052e+01) ==> Suspected discontinuity encountered at r=2.21390076e+00 (|T^5| = 1.75740824e+01) ==> Suspected discontinuity encountered at r=2.22390076e+00 (|T^5| = 5.20220213e+01) ==> Suspected discontinuity encountered at r=2.23390076e+00 (|T^5| = 5.82811113e+01) ==> Suspected discontinuity encountered at r=2.24390076e+00 (|T^5| = 4.84348798e+00) ==> Suspected discontinuity encountered at r=2.25390076e+00 (|T^5| = 3.46023105e+01) ==> Suspected discontinuity encountered at r=2.26390076e+00 (|T^5| = 2.81498540e+01) ==> Suspected discontinuity encountered at r=2.28390076e+00 (|T^5| = 3.18609554e+01) ==> Suspected discontinuity encountered at r=2.29390076e+00 (|T^5| = 2.71110780e+01) ==> Suspected discontinuity encountered at r=2.30390076e+00 (|T^5| = 9.75717046e+00) ==> Suspected discontinuity encountered at r=2.31390076e+00 (|T^5| = 2.40742332e+01) ==> Suspected discontinuity encountered at r=2.32390076e+00 (|T^5| = 9.74483035e+00) ==> Suspected discontinuity encountered at r=2.33390076e+00 (|T^5| = 4.70304726e+00) ==> Suspected discontinuity encountered at r=2.34390076e+00 (|T^5| = 1.83845449e+01) ==> Suspected discontinuity encountered at r=2.35390076e+00 (|T^5| = 1.05089422e+01) ==> Suspected discontinuity encountered at r=2.36390076e+00 (|T^5| = 1.32526060e+01) ==> Suspected discontinuity encountered at r=2.37390076e+00 (|T^5| = 1.52199200e+01) ==> Suspected discontinuity encountered at r=2.38390076e+00 (|T^5| = 1.58603630e+00) ==> Suspected discontinuity encountered at r=2.39390076e+00 (|T^5| = 4.85346730e+00) ==> Suspected discontinuity encountered at r=2.40390076e+00 (|T^5| = 9.97389476e+00) ==> Suspected discontinuity encountered at r=2.41390076e+00 (|T^5| = 2.73102180e+00) ==> Suspected discontinuity encountered at r=2.42390076e+00 (|T^5| = 1.17262128e+01) ==> Suspected discontinuity encountered at r=2.43390076e+00 (|T^5| = 8.81195762e+00) ==> Suspected discontinuity encountered at r=2.44390076e+00 (|T^5| = 1.21179934e+00) ==> Suspected discontinuity encountered at r=2.45390076e+00 (|T^5| = 3.19990358e+00) ==> Suspected discontinuity encountered at r=2.46390076e+00 (|T^5| = 4.96213705e+00) ==> Suspected discontinuity encountered at r=2.48390076e+00 (|T^5| = 8.57985981e+00) ==> Suspected discontinuity encountered at r=2.49390076e+00 (|T^5| = 4.47347059e+00) ==> Suspected discontinuity encountered at r=2.50390076e+00 (|T^5| = 1.77195244e+00) ==> Suspected discontinuity encountered at r=2.51390076e+00 (|T^5| = 1.53721645e+00) ==> Suspected discontinuity encountered at r=2.52390076e+00 (|T^5| = 2.21194297e+00) ==> Suspected discontinuity encountered at r=2.53390076e+00 (|T^5| = 1.14582801e+00) ==> Suspected discontinuity encountered at r=2.54390076e+00 (|T^5| = 5.51202127e+00) ==> Suspected discontinuity encountered at r=2.55390076e+00 (|T^5| = 1.72758223e+00) ==> Suspected discontinuity encountered at r=2.56390076e+00 (|T^5| = 1.63691121e+00) ==> Suspected discontinuity encountered at r=2.59390076e+00 (|T^5| = 1.10451485e+00) ==> Suspected discontinuity encountered at r=2.60390076e+00 (|T^5| = 3.24550010e+00) ==> Suspected discontinuity encountered at r=2.62390076e+00 (|T^5| = 1.29558332e+00) ==> Suspected discontinuity encountered at r=2.66390076e+00 (|T^5| = 1.77206158e+00) ==> Suspected discontinuity encountered at r=6.31390076e+00 (|T^5| = 1.30543960e+00) ==> Suspected discontinuity encountered at r=6.32390076e+00 (|T^5| = 6.52513774e+00) ==> Suspected discontinuity encountered at r=6.33390076e+00 (|T^5| = 1.30460568e+01) ==> Suspected discontinuity encountered at r=6.34390076e+00 (|T^5| = 1.30417363e+01) ==> Suspected discontinuity encountered at r=6.35390076e+00 (|T^5| = 6.51865484e+00) ==> Suspected discontinuity encountered at r=6.36390076e+00 (|T^5| = 1.30327724e+00) ----------------------------------------------------------------------------------------------------- DIMER K--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10194856e+00 -1.96045275e-01 34 69 none Cutoff separation: 6.55513375e+00 -1.88816831e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.88816831e-16 yes 1st-Deriv 1.40352292e-03 ** NO ** 2nd-Deriv -1.48157605e-02 ** NO ** 3rd-Deriv 1.72124327e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05097,6.55513] at 451 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-KLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KLi.dat") ==> Suspected discontinuity encountered at r=6.52097428e+00 (|T^5| = 2.13584552e+01) ----------------------------------------------------------------------------------------------------- DIMER K--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29539422e+00 -1.63864347e-01 34 68 none Cutoff separation: 6.75772075e+00 4.65665879e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 4.65665192e-14 yes 1st-Deriv 1.26235325e-03 ** NO ** 2nd-Deriv -1.01247639e-02 ** NO ** 3rd-Deriv 4.53005141e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.14770,6.75772] at 462 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-KNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KNa.dat") ==> Suspected discontinuity encountered at r=6.72769711e+00 (|T^5| = 2.85137204e+01) ----------------------------------------------------------------------------------------------------- DIMER K--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.78338084e+00 -1.45109895e-01 35 70 none Cutoff separation: 7.18870555e+00 6.90162112e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 6.90162112e-13 yes 1st-Deriv 1.33627761e-03 ** NO ** 2nd-Deriv -9.77251637e-03 ** NO ** 3rd-Deriv 4.07820102e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [2.39169,7.18871] at 480 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-KRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Li--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78868823e+00 -2.11851735e-01 34 69 none Cutoff separation: 6.25952225e+00 -1.95830284e-16 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.95830284e-16 yes 1st-Deriv 1.47423946e-03 ** NO ** 2nd-Deriv -1.48461805e-02 ** NO ** 3rd-Deriv 7.24880715e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89434,6.25952] at 437 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-LiNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LiNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LiNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LiNa.dat") ==> Suspected discontinuity encountered at r=6.22434412e+00 (|T^5| = 2.54920445e+01) ----------------------------------------------------------------------------------------------------- DIMER Li--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.27644985e+00 -1.87596603e-01 34 68 none Cutoff separation: 6.69156985e+00 -2.23232172e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.23232172e-16 yes 1st-Deriv 1.53697442e-03 ** NO ** 2nd-Deriv -1.54958068e-02 ** NO ** 3rd-Deriv 4.94136111e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [2.13822,6.69157] at 456 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-LiRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LiRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LiRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LiRb.dat") ==> Suspected discontinuity encountered at r=6.65822492e+00 (|T^5| = 3.00521455e+01) ----------------------------------------------------------------------------------------------------- DIMER Na--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.47007160e+00 -1.56805171e-01 34 69 none Cutoff separation: 6.89829116e+00 -2.43045331e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.43045344e-16 yes 1st-Deriv 1.16644580e-03 ** NO ** 2nd-Deriv -1.24655202e-02 ** NO ** 3rd-Deriv 9.29643397e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.23504,6.89829] at 467 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-NaRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NaRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NaRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NaRb.dat") ==> Suspected discontinuity encountered at r=6.86503580e+00 (|T^5| = 2.07436293e+01) ===================================================================================================== SUMMARY of Model Continuity Results Across All Dimers: continuous ----------------------------- Energy ** NO ** 1st-Deriv ** NO ** 2nd-Deriv ** NO ** 3rd-Deriv ** NO ** ===================================================================================================== Continuity must be C^1 or higher to pass this verification check. Grade: F Comment: The model is C^-1 continuous. This means that the model has discontinuous energy.