!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Supported species : Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr ----------------------------------------------------------------------------------------------------- DIMER Ag--Ag ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49249129e+00 -1.00403714e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78403773e-08 yes 2nd-Deriv 2.06980018e-07 yes 3rd-Deriv -4.56093218e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24625,7.82562] at 658 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAg.dat") ==> Suspected discontinuity encountered at r=1.28624565e+00 (|T^5| = 1.08985017e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAg.dat") ==> Suspected discontinuity encountered at r=1.26624565e+00 (|T^5| = 1.32821452e+03) ==> Suspected discontinuity encountered at r=1.27624565e+00 (|T^5| = 1.36166716e+03) ==> Suspected discontinuity encountered at r=1.28624565e+00 (|T^5| = 6.98187707e+02) ==> Suspected discontinuity encountered at r=1.29624565e+00 (|T^5| = 1.42869296e+02) ==> Suspected discontinuity encountered at r=1.39624565e+00 (|T^5| = 1.15826510e+00) ==> Suspected discontinuity encountered at r=1.40624565e+00 (|T^5| = 1.27030966e+00) ==> Suspected discontinuity encountered at r=1.41624565e+00 (|T^5| = 1.21862664e+00) ==> Suspected discontinuity encountered at r=1.42624565e+00 (|T^5| = 2.69837983e+00) ==> Suspected discontinuity encountered at r=1.43624565e+00 (|T^5| = 1.91110633e+01) ==> Suspected discontinuity encountered at r=1.44624565e+00 (|T^5| = 4.19315646e+01) ==> Suspected discontinuity encountered at r=1.45624565e+00 (|T^5| = 4.51247820e+01) ==> Suspected discontinuity encountered at r=1.46624565e+00 (|T^5| = 2.45188158e+01) ==> Suspected discontinuity encountered at r=1.47624565e+00 (|T^5| = 6.05598595e+00) ==> Suspected discontinuity encountered at r=1.48624565e+00 (|T^5| = 1.25029059e+00) ==> Suspected discontinuity encountered at r=1.49624565e+00 (|T^5| = 1.39202756e+00) ==> Suspected discontinuity encountered at r=1.50624565e+00 (|T^5| = 1.35392547e+00) ==> Suspected discontinuity encountered at r=1.51624565e+00 (|T^5| = 1.14535440e+00) ==> Suspected discontinuity encountered at r=1.57624565e+00 (|T^5| = 1.15730581e+00) ==> Suspected discontinuity encountered at r=1.58624565e+00 (|T^5| = 1.31839623e+00) ==> Suspected discontinuity encountered at r=1.59624565e+00 (|T^5| = 1.30995844e+00) ==> Suspected discontinuity encountered at r=1.60624565e+00 (|T^5| = 1.13469045e+00) ==> Suspected discontinuity encountered at r=1.67624565e+00 (|T^5| = 1.15849068e+00) ==> Suspected discontinuity encountered at r=1.68624565e+00 (|T^5| = 1.17563940e+00) ==> Suspected discontinuity encountered at r=1.69624565e+00 (|T^5| = 1.04234629e+00) ==> Suspected discontinuity encountered at r=1.77624565e+00 (|T^5| = 1.00714780e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23583828e+00 -1.45520026e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -7.01404196e-12 yes 2nd-Deriv 1.80935178e-06 ** NO ** 3rd-Deriv -2.85800809e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11792,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAl.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Au--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26855242e+00 -2.05505677e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30394035e-08 yes 2nd-Deriv 5.15842755e-08 yes 3rd-Deriv -7.93856770e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13428,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuAu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuAu.dat") ==> Suspected discontinuity encountered at r=1.29427621e+00 (|T^5| = 1.23547403e+00) ==> Suspected discontinuity encountered at r=1.30427621e+00 (|T^5| = 1.54229770e+00) ==> Suspected discontinuity encountered at r=1.31427621e+00 (|T^5| = 2.14484597e+02) ==> Suspected discontinuity encountered at r=1.32427621e+00 (|T^5| = 1.09252063e+03) ==> Suspected discontinuity encountered at r=1.33427621e+00 (|T^5| = 2.21499905e+03) ==> Suspected discontinuity encountered at r=1.34427621e+00 (|T^5| = 2.24508919e+03) ==> Suspected discontinuity encountered at r=1.35427621e+00 (|T^5| = 1.13833967e+03) ==> Suspected discontinuity encountered at r=1.36427621e+00 (|T^5| = 2.31353610e+02) ==> Suspected discontinuity encountered at r=1.38427621e+00 (|T^5| = 1.44463773e+00) ==> Suspected discontinuity encountered at r=1.39427621e+00 (|T^5| = 1.83992193e+00) ==> Suspected discontinuity encountered at r=1.40427621e+00 (|T^5| = 2.01478574e+00) ==> Suspected discontinuity encountered at r=1.41427621e+00 (|T^5| = 1.92913975e+00) ==> Suspected discontinuity encountered at r=1.42427621e+00 (|T^5| = 1.60080571e+00) ==> Suspected discontinuity encountered at r=1.43427621e+00 (|T^5| = 1.09688537e+00) ==> Suspected discontinuity encountered at r=1.47427621e+00 (|T^5| = 1.33710914e+00) ==> Suspected discontinuity encountered at r=1.48427621e+00 (|T^5| = 1.12345468e+01) ==> Suspected discontinuity encountered at r=1.49427621e+00 (|T^5| = 5.07350476e+01) ==> Suspected discontinuity encountered at r=1.50427621e+00 (|T^5| = 1.02368009e+02) ==> Suspected discontinuity encountered at r=1.51427621e+00 (|T^5| = 1.05143557e+02) ==> Suspected discontinuity encountered at r=1.52427621e+00 (|T^5| = 5.45356629e+01) ==> Suspected discontinuity encountered at r=1.53427621e+00 (|T^5| = 1.16116623e+01) ==> Suspected discontinuity encountered at r=1.56427621e+00 (|T^5| = 1.11532845e+00) ==> Suspected discontinuity encountered at r=1.57427621e+00 (|T^5| = 1.51918319e+00) ==> Suspected discontinuity encountered at r=1.58427621e+00 (|T^5| = 1.73784270e+00) ==> Suspected discontinuity encountered at r=1.59427621e+00 (|T^5| = 1.73196204e+00) ==> Suspected discontinuity encountered at r=1.60427621e+00 (|T^5| = 1.50716283e+00) ==> Suspected discontinuity encountered at r=1.61427621e+00 (|T^5| = 1.11651367e+00) ==> Suspected discontinuity encountered at r=1.66427621e+00 (|T^5| = 1.23392515e+00) ==> Suspected discontinuity encountered at r=1.67427621e+00 (|T^5| = 1.44999525e+00) ==> Suspected discontinuity encountered at r=1.68427621e+00 (|T^5| = 1.47867650e+00) ==> Suspected discontinuity encountered at r=1.69427621e+00 (|T^5| = 1.31773825e+00) ==> Suspected discontinuity encountered at r=1.70427621e+00 (|T^5| = 1.00832880e+00) ==> Suspected discontinuity encountered at r=1.76427621e+00 (|T^5| = 1.16105725e+00) ==> Suspected discontinuity encountered at r=1.77427621e+00 (|T^5| = 1.21220871e+00) ==> Suspected discontinuity encountered at r=1.78427621e+00 (|T^5| = 1.10726372e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13207357e+00 -1.63421580e+00 31 63 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.33621556e-10 yes 2nd-Deriv 7.72494602e-09 yes 3rd-Deriv -1.98801477e-08 yes C o n t i n u i t y Checking continuity for r = [1.06604,7.82562] at 676 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoCo.dat") ==> Suspected discontinuity encountered at r=1.14603678e+00 (|T^5| = 5.38665683e+01) ==> Suspected discontinuity encountered at r=1.15603678e+00 (|T^5| = 2.55901398e+02) ==> Suspected discontinuity encountered at r=1.16603678e+00 (|T^5| = 4.84417919e+02) ==> Suspected discontinuity encountered at r=1.17603678e+00 (|T^5| = 4.55609163e+02) ==> Suspected discontinuity encountered at r=1.18603678e+00 (|T^5| = 2.12439483e+02) ==> Suspected discontinuity encountered at r=1.19603678e+00 (|T^5| = 3.88380990e+01) ==> Suspected discontinuity encountered at r=1.21603678e+00 (|T^5| = 1.14479567e+00) ==> Suspected discontinuity encountered at r=1.22603678e+00 (|T^5| = 1.38611696e+00) ==> Suspected discontinuity encountered at r=1.23603678e+00 (|T^5| = 1.46580049e+00) ==> Suspected discontinuity encountered at r=1.24603678e+00 (|T^5| = 1.34855341e+00) ==> Suspected discontinuity encountered at r=1.25603678e+00 (|T^5| = 1.04874955e+00) ==> Suspected discontinuity encountered at r=1.29603678e+00 (|T^5| = 1.00025496e+00) ==> Suspected discontinuity encountered at r=1.30603678e+00 (|T^5| = 1.47549963e+00) ==> Suspected discontinuity encountered at r=1.31603678e+00 (|T^5| = 1.80177482e+00) ==> Suspected discontinuity encountered at r=1.32603678e+00 (|T^5| = 1.90697029e+00) ==> Suspected discontinuity encountered at r=1.33603678e+00 (|T^5| = 1.76471623e+00) ==> Suspected discontinuity encountered at r=1.34603678e+00 (|T^5| = 1.40376731e+00) ==> Suspected discontinuity encountered at r=1.39603678e+00 (|T^5| = 1.41120124e+00) ==> Suspected discontinuity encountered at r=1.40603678e+00 (|T^5| = 1.76887034e+00) ==> Suspected discontinuity encountered at r=1.41603678e+00 (|T^5| = 1.90761117e+00) ==> Suspected discontinuity encountered at r=1.42603678e+00 (|T^5| = 1.79734687e+00) ==> Suspected discontinuity encountered at r=1.43603678e+00 (|T^5| = 1.46528398e+00) ==> Suspected discontinuity encountered at r=1.48603678e+00 (|T^5| = 1.19489026e+00) ==> Suspected discontinuity encountered at r=1.49603678e+00 (|T^5| = 1.54476106e+00) ==> Suspected discontinuity encountered at r=1.50603678e+00 (|T^5| = 1.70192092e+00) ==> Suspected discontinuity encountered at r=1.51603678e+00 (|T^5| = 1.63772645e+00) ==> Suspected discontinuity encountered at r=1.52603678e+00 (|T^5| = 1.37113627e+00) ==> Suspected discontinuity encountered at r=1.58603678e+00 (|T^5| = 1.26009451e+00) ==> Suspected discontinuity encountered at r=1.59603678e+00 (|T^5| = 1.42373503e+00) ==> Suspected discontinuity encountered at r=1.60603678e+00 (|T^5| = 1.40136773e+00) ==> Suspected discontinuity encountered at r=1.61603678e+00 (|T^5| = 1.20287301e+00) ==> Suspected discontinuity encountered at r=1.68603678e+00 (|T^5| = 1.13975991e+00) ==> Suspected discontinuity encountered at r=1.69603678e+00 (|T^5| = 1.14838213e+00) ==> Suspected discontinuity encountered at r=1.70603678e+00 (|T^5| = 1.01130189e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22390231e+00 -1.14985287e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -2.01179135e-11 yes 2nd-Deriv 4.87609491e-09 yes 3rd-Deriv -1.36957107e-07 yes C o n t i n u i t y Checking continuity for r = [1.11195,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuCu.dat") ==> Suspected discontinuity encountered at r=1.13195116e+00 (|T^5| = 5.48299587e+01) ==> Suspected discontinuity encountered at r=1.14195116e+00 (|T^5| = 1.11832571e+00) ==> Suspected discontinuity encountered at r=1.15195116e+00 (|T^5| = 1.02264787e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.07795804e+00 -2.49168785e+00 31 62 none Cutoff separation: 7.82561853e+00 -2.99059286e-14 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.99059286e-14 yes 1st-Deriv 1.48781943e-13 yes 2nd-Deriv -7.52464313e-13 yes 3rd-Deriv 3.86914488e-12 yes C o n t i n u i t y Checking continuity for r = [1.03898,7.82562] at 679 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeFe.dat") ==> Suspected discontinuity encountered at r=1.05897902e+00 (|T^5| = 2.15664693e+00) ==> Suspected discontinuity encountered at r=1.06897902e+00 (|T^5| = 4.06636223e+00) ==> Suspected discontinuity encountered at r=1.07897902e+00 (|T^5| = 5.92781687e+00) ==> Suspected discontinuity encountered at r=1.08897902e+00 (|T^5| = 7.35206434e+00) ==> Suspected discontinuity encountered at r=1.09897902e+00 (|T^5| = 7.94331311e+00) ==> Suspected discontinuity encountered at r=1.10897902e+00 (|T^5| = 7.48880052e+00) ==> Suspected discontinuity encountered at r=1.11897902e+00 (|T^5| = 6.03808420e+00) ==> Suspected discontinuity encountered at r=1.12897902e+00 (|T^5| = 3.84457866e+00) ==> Suspected discontinuity encountered at r=1.13897902e+00 (|T^5| = 1.17860510e+00) ==> Suspected discontinuity encountered at r=1.14897902e+00 (|T^5| = 1.72397417e+00) ==> Suspected discontinuity encountered at r=1.15897902e+00 (|T^5| = 4.59123935e+00) ==> Suspected discontinuity encountered at r=1.16897902e+00 (|T^5| = 7.13233675e+00) ==> Suspected discontinuity encountered at r=1.17897902e+00 (|T^5| = 8.97283526e+00) ==> Suspected discontinuity encountered at r=1.18897902e+00 (|T^5| = 9.73118475e+00) ==> Suspected discontinuity encountered at r=1.19897902e+00 (|T^5| = 9.22796986e+00) ==> Suspected discontinuity encountered at r=1.20897902e+00 (|T^5| = 7.56979970e+00) ==> Suspected discontinuity encountered at r=1.21897902e+00 (|T^5| = 5.09600903e+00) ==> Suspected discontinuity encountered at r=1.22897902e+00 (|T^5| = 2.17006973e+00) ==> Suspected discontinuity encountered at r=1.24897902e+00 (|T^5| = 3.86516837e+00) ==> Suspected discontinuity encountered at r=1.25897902e+00 (|T^5| = 6.45869341e+00) ==> Suspected discontinuity encountered at r=1.26897902e+00 (|T^5| = 7.96622223e+00) ==> Suspected discontinuity encountered at r=1.27897902e+00 (|T^5| = 8.54256779e+00) ==> Suspected discontinuity encountered at r=1.28897902e+00 (|T^5| = 1.04502211e+01) ==> Suspected discontinuity encountered at r=1.29897902e+00 (|T^5| = 1.23043663e+01) ==> Suspected discontinuity encountered at r=1.30897902e+00 (|T^5| = 9.51328661e+00) ==> Suspected discontinuity encountered at r=1.31897902e+00 (|T^5| = 3.87580555e+00) ==> Suspected discontinuity encountered at r=1.33897902e+00 (|T^5| = 2.83849618e+00) ==> Suspected discontinuity encountered at r=1.34897902e+00 (|T^5| = 5.19059899e+00) ==> Suspected discontinuity encountered at r=1.35897902e+00 (|T^5| = 6.96684251e+00) ==> Suspected discontinuity encountered at r=1.36897902e+00 (|T^5| = 7.87932997e+00) ==> Suspected discontinuity encountered at r=1.37897902e+00 (|T^5| = 7.76638814e+00) ==> Suspected discontinuity encountered at r=1.38897902e+00 (|T^5| = 6.67876849e+00) ==> Suspected discontinuity encountered at r=1.39897902e+00 (|T^5| = 4.87734650e+00) ==> Suspected discontinuity encountered at r=1.40897902e+00 (|T^5| = 4.90612613e+01) ==> Suspected discontinuity encountered at r=1.41897902e+00 (|T^5| = 1.96187083e+02) ==> Suspected discontinuity encountered at r=1.42897902e+00 (|T^5| = 3.13060096e+02) ==> Suspected discontinuity encountered at r=1.43897902e+00 (|T^5| = 2.29391727e+02) ==> Suspected discontinuity encountered at r=1.44897902e+00 (|T^5| = 6.76686066e+01) ==> Suspected discontinuity encountered at r=1.46897902e+00 (|T^5| = 6.35621711e+00) ==> Suspected discontinuity encountered at r=1.47897902e+00 (|T^5| = 5.59807491e+00) ==> Suspected discontinuity encountered at r=1.48897902e+00 (|T^5| = 4.22712825e+00) ==> Suspected discontinuity encountered at r=1.49897902e+00 (|T^5| = 2.49983484e+00) ==> Suspected discontinuity encountered at r=1.51897902e+00 (|T^5| = 1.14060332e+00) ==> Suspected discontinuity encountered at r=1.52897902e+00 (|T^5| = 2.75251167e+00) ==> Suspected discontinuity encountered at r=1.53897902e+00 (|T^5| = 4.03342970e+00) ==> Suspected discontinuity encountered at r=1.54897902e+00 (|T^5| = 4.81003848e+00) ==> Suspected discontinuity encountered at r=1.55897902e+00 (|T^5| = 4.96252043e+00) ==> Suspected discontinuity encountered at r=1.56897902e+00 (|T^5| = 4.47773325e+00) ==> Suspected discontinuity encountered at r=1.57897902e+00 (|T^5| = 3.48648252e+00) ==> Suspected discontinuity encountered at r=1.58897902e+00 (|T^5| = 2.18714450e+00) ==> Suspected discontinuity encountered at r=1.61897902e+00 (|T^5| = 1.85966514e+00) ==> Suspected discontinuity encountered at r=1.62897902e+00 (|T^5| = 2.88028561e+00) ==> Suspected discontinuity encountered at r=1.63897902e+00 (|T^5| = 3.54028439e+00) ==> Suspected discontinuity encountered at r=1.64897902e+00 (|T^5| = 3.74206632e+00) ==> Suspected discontinuity encountered at r=1.65897902e+00 (|T^5| = 3.45795707e+00) ==> Suspected discontinuity encountered at r=1.66897902e+00 (|T^5| = 2.77105586e+00) ==> Suspected discontinuity encountered at r=1.67897902e+00 (|T^5| = 1.82801090e+00) ==> Suspected discontinuity encountered at r=1.70897902e+00 (|T^5| = 1.20458706e+00) ==> Suspected discontinuity encountered at r=1.71897902e+00 (|T^5| = 1.99347909e+00) ==> Suspected discontinuity encountered at r=1.72897902e+00 (|T^5| = 2.53103368e+00) ==> Suspected discontinuity encountered at r=1.73897902e+00 (|T^5| = 2.74315366e+00) ==> Suspected discontinuity encountered at r=1.74897902e+00 (|T^5| = 2.59667619e+00) ==> Suspected discontinuity encountered at r=1.75897902e+00 (|T^5| = 2.13870004e+00) ==> Suspected discontinuity encountered at r=1.76897902e+00 (|T^5| = 1.47286365e+00) ==> Suspected discontinuity encountered at r=1.80897902e+00 (|T^5| = 1.34063731e+00) ==> Suspected discontinuity encountered at r=1.81897902e+00 (|T^5| = 1.76548352e+00) ==> Suspected discontinuity encountered at r=1.82897902e+00 (|T^5| = 1.96403621e+00) ==> Suspected discontinuity encountered at r=1.83897902e+00 (|T^5| = 1.90370114e+00) ==> Suspected discontinuity encountered at r=1.84897902e+00 (|T^5| = 1.60925790e+00) ==> Suspected discontinuity encountered at r=1.85897902e+00 (|T^5| = 1.15171044e+00) ==> Suspected discontinuity encountered at r=1.90897902e+00 (|T^5| = 1.20273631e+00) ==> Suspected discontinuity encountered at r=1.91897902e+00 (|T^5| = 1.37488021e+00) ==> Suspected discontinuity encountered at r=1.92897902e+00 (|T^5| = 1.36500633e+00) ==> Suspected discontinuity encountered at r=1.93897902e+00 (|T^5| = 1.18349360e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72832395e+00 -6.93812671e-01 32 64 none Cutoff separation: 7.82561853e+00 -1.48075482e-07 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.48075482e-07 yes 1st-Deriv 8.92069634e-07 yes 2nd-Deriv -5.51063354e-06 ** NO ** 3rd-Deriv 3.48914878e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36416,7.82562] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgMg.dat") ==> Suspected discontinuity encountered at r=1.38416197e+00 (|T^5| = 1.15553341e+00) ==> Suspected discontinuity encountered at r=1.39416197e+00 (|T^5| = 1.63346450e+00) ==> Suspected discontinuity encountered at r=1.40416197e+00 (|T^5| = 1.94624504e+00) ==> Suspected discontinuity encountered at r=1.41416197e+00 (|T^5| = 2.01968621e+00) ==> Suspected discontinuity encountered at r=1.42416197e+00 (|T^5| = 1.83484879e+00) ==> Suspected discontinuity encountered at r=1.43416197e+00 (|T^5| = 1.42836945e+00) ==> Suspected discontinuity encountered at r=1.47416197e+00 (|T^5| = 1.15987481e+00) ==> Suspected discontinuity encountered at r=1.48416197e+00 (|T^5| = 1.71146908e+00) ==> Suspected discontinuity encountered at r=1.49416197e+00 (|T^5| = 2.07717584e+00) ==> Suspected discontinuity encountered at r=1.50416197e+00 (|T^5| = 2.18721030e+00) ==> Suspected discontinuity encountered at r=1.51416197e+00 (|T^5| = 2.01339870e+00) ==> Suspected discontinuity encountered at r=1.52416197e+00 (|T^5| = 1.59150179e+00) ==> Suspected discontinuity encountered at r=1.53416197e+00 (|T^5| = 1.01112217e+00) ==> Suspected discontinuity encountered at r=1.57416197e+00 (|T^5| = 6.53864686e+00) ==> Suspected discontinuity encountered at r=1.58416197e+00 (|T^5| = 3.80191310e+01) ==> Suspected discontinuity encountered at r=1.59416197e+00 (|T^5| = 7.89192791e+01) ==> Suspected discontinuity encountered at r=1.60416197e+00 (|T^5| = 8.48306931e+01) ==> Suspected discontinuity encountered at r=1.61416197e+00 (|T^5| = 5.08386668e+01) ==> Suspected discontinuity encountered at r=1.62416197e+00 (|T^5| = 1.62544283e+01) ==> Suspected discontinuity encountered at r=1.63416197e+00 (|T^5| = 2.07802742e+00) ==> Suspected discontinuity encountered at r=1.66416197e+00 (|T^5| = 1.28418027e+00) ==> Suspected discontinuity encountered at r=1.67416197e+00 (|T^5| = 1.65413434e+00) ==> Suspected discontinuity encountered at r=1.68416197e+00 (|T^5| = 1.82157403e+00) ==> Suspected discontinuity encountered at r=1.69416197e+00 (|T^5| = 1.75261985e+00) ==> Suspected discontinuity encountered at r=1.70416197e+00 (|T^5| = 1.46639518e+00) ==> Suspected discontinuity encountered at r=1.71416197e+00 (|T^5| = 1.02409835e+00) ==> Suspected discontinuity encountered at r=1.76416197e+00 (|T^5| = 3.12943610e+00) ==> Suspected discontinuity encountered at r=1.77416197e+00 (|T^5| = 1.91190739e+01) ==> Suspected discontinuity encountered at r=1.78416197e+00 (|T^5| = 3.04918966e+01) ==> Suspected discontinuity encountered at r=1.79416197e+00 (|T^5| = 2.03294550e+01) ==> Suspected discontinuity encountered at r=1.80416197e+00 (|T^5| = 4.90128043e+00) ==> Suspected discontinuity encountered at r=1.85416197e+00 (|T^5| = 1.08033916e+00) ==> Suspected discontinuity encountered at r=1.86416197e+00 (|T^5| = 1.25373111e+00) ==> Suspected discontinuity encountered at r=1.87416197e+00 (|T^5| = 1.26441323e+00) ==> Suspected discontinuity encountered at r=1.88416197e+00 (|T^5| = 1.11344276e+00) ==> Suspected discontinuity encountered at r=1.96416197e+00 (|T^5| = 1.02881928e+00) ==> Suspected discontinuity encountered at r=4.51416197e+00 (|T^5| = 1.08747266e+00) ==> Suspected discontinuity encountered at r=4.52416197e+00 (|T^5| = 1.09526195e+00) ==> Suspected discontinuity encountered at r=7.79416197e+00 (|T^5| = 2.96373077e+01) ----------------------------------------------------------------------------------------------------- DIMER Mo--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28445847e+00 -3.29496315e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.13830766e-12 yes 2nd-Deriv 1.51328693e-09 yes 3rd-Deriv -8.01707902e-09 yes C o n t i n u i t y Checking continuity for r = [1.14223,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoMo.dat") ==> Suspected discontinuity encountered at r=1.18222924e+00 (|T^5| = 1.99652876e+00) ==> Suspected discontinuity encountered at r=1.19222924e+00 (|T^5| = 3.34960333e+00) ==> Suspected discontinuity encountered at r=1.20222924e+00 (|T^5| = 2.45104850e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoMo.dat") ==> Suspected discontinuity encountered at r=1.16222924e+00 (|T^5| = 8.97748828e+01) ==> Suspected discontinuity encountered at r=1.17222924e+00 (|T^5| = 4.75167506e+02) ==> Suspected discontinuity encountered at r=1.18222924e+00 (|T^5| = 9.88928013e+02) ==> Suspected discontinuity encountered at r=1.19222924e+00 (|T^5| = 1.02780796e+03) ==> Suspected discontinuity encountered at r=1.20222924e+00 (|T^5| = 5.34430783e+02) ==> Suspected discontinuity encountered at r=1.21222924e+00 (|T^5| = 1.11911484e+02) ==> Suspected discontinuity encountered at r=1.22222924e+00 (|T^5| = 1.06324847e+00) ==> Suspected discontinuity encountered at r=1.35222924e+00 (|T^5| = 3.45876809e+01) ==> Suspected discontinuity encountered at r=1.36222924e+00 (|T^5| = 1.46217993e+02) ==> Suspected discontinuity encountered at r=1.37222924e+00 (|T^5| = 2.34453670e+02) ==> Suspected discontinuity encountered at r=1.38222924e+00 (|T^5| = 1.73641792e+02) ==> Suspected discontinuity encountered at r=1.39222924e+00 (|T^5| = 5.53531732e+01) ==> Suspected discontinuity encountered at r=1.40222924e+00 (|T^5| = 5.34896158e+00) ==> Suspected discontinuity encountered at r=1.41222924e+00 (|T^5| = 1.29665952e+00) ==> Suspected discontinuity encountered at r=1.42222924e+00 (|T^5| = 1.16289256e+00) ==> Suspected discontinuity encountered at r=1.48222924e+00 (|T^5| = 1.24478769e+00) ==> Suspected discontinuity encountered at r=1.49222924e+00 (|T^5| = 1.49008008e+00) ==> Suspected discontinuity encountered at r=1.50222924e+00 (|T^5| = 1.54871315e+00) ==> Suspected discontinuity encountered at r=1.51222924e+00 (|T^5| = 1.40473586e+00) ==> Suspected discontinuity encountered at r=1.52222924e+00 (|T^5| = 1.08933790e+00) ==> Suspected discontinuity encountered at r=1.57222924e+00 (|T^5| = 1.18129340e+00) ==> Suspected discontinuity encountered at r=1.58222924e+00 (|T^5| = 1.44810843e+00) ==> Suspected discontinuity encountered at r=1.59222924e+00 (|T^5| = 1.53367890e+00) ==> Suspected discontinuity encountered at r=1.60222924e+00 (|T^5| = 1.42072296e+00) ==> Suspected discontinuity encountered at r=1.61222924e+00 (|T^5| = 1.13507934e+00) ==> Suspected discontinuity encountered at r=1.66222924e+00 (|T^5| = 1.01395253e+00) ==> Suspected discontinuity encountered at r=1.67222924e+00 (|T^5| = 1.28196278e+00) ==> Suspected discontinuity encountered at r=1.68222924e+00 (|T^5| = 1.38938137e+00) ==> Suspected discontinuity encountered at r=1.69222924e+00 (|T^5| = 1.31478979e+00) ==> Suspected discontinuity encountered at r=1.70222924e+00 (|T^5| = 1.07858953e+00) ==> Suspected discontinuity encountered at r=1.76222924e+00 (|T^5| = 1.07153969e+00) ==> Suspected discontinuity encountered at r=1.77222924e+00 (|T^5| = 1.18874551e+00) ==> Suspected discontinuity encountered at r=1.78222924e+00 (|T^5| = 1.15114051e+00) ==> Suspected discontinuity encountered at r=3.24222924e+00 (|T^5| = 1.12610883e+00) ==> Suspected discontinuity encountered at r=3.25222924e+00 (|T^5| = 1.11455543e+00) ==> Suspected discontinuity encountered at r=3.50222924e+00 (|T^5| = 1.33953924e+00) ==> Suspected discontinuity encountered at r=3.51222924e+00 (|T^5| = 1.61791631e+00) ==> Suspected discontinuity encountered at r=3.52222924e+00 (|T^5| = 1.69700936e+00) ==> Suspected discontinuity encountered at r=3.53222924e+00 (|T^5| = 1.55482977e+00) ==> Suspected discontinuity encountered at r=3.54222924e+00 (|T^5| = 1.23144856e+00) ==> Suspected discontinuity encountered at r=3.75222924e+00 (|T^5| = 5.21202176e+00) ==> Suspected discontinuity encountered at r=3.76222924e+00 (|T^5| = 1.06132610e+01) ==> Suspected discontinuity encountered at r=3.77222924e+00 (|T^5| = 1.08707575e+01) ==> Suspected discontinuity encountered at r=3.78222924e+00 (|T^5| = 5.72884069e+00) ==> Suspected discontinuity encountered at r=3.79222924e+00 (|T^5| = 1.46819235e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.07706242e+00 -1.92218275e+00 31 62 none Cutoff separation: 7.82561853e+00 -6.33401990e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.33401990e-12 yes 1st-Deriv 3.32842614e-11 yes 2nd-Deriv -1.78690731e-10 yes 3rd-Deriv 9.80093052e-10 yes C o n t i n u i t y Checking continuity for r = [1.03853,7.82562] at 679 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiNi.dat") ==> Suspected discontinuity encountered at r=1.05853121e+00 (|T^5| = 1.60320401e+00) ==> Suspected discontinuity encountered at r=1.08853121e+00 (|T^5| = 3.85075515e+00) ==> Suspected discontinuity encountered at r=1.09853121e+00 (|T^5| = 6.77875806e+00) ==> Suspected discontinuity encountered at r=1.10853121e+00 (|T^5| = 6.55765480e+01) ==> Suspected discontinuity encountered at r=1.11853121e+00 (|T^5| = 1.19730401e+02) ==> Suspected discontinuity encountered at r=1.12853121e+00 (|T^5| = 8.81205894e+01) ==> Suspected discontinuity encountered at r=1.13853121e+00 (|T^5| = 2.32566740e+01) ==> Suspected discontinuity encountered at r=1.29853121e+00 (|T^5| = 1.13434295e+00) ==> Suspected discontinuity encountered at r=1.30853121e+00 (|T^5| = 1.12953936e+00) ==> Suspected discontinuity encountered at r=1.37853121e+00 (|T^5| = 1.10493186e+00) ==> Suspected discontinuity encountered at r=1.38853121e+00 (|T^5| = 1.27779689e+00) ==> Suspected discontinuity encountered at r=1.39853121e+00 (|T^5| = 1.28888309e+00) ==> Suspected discontinuity encountered at r=1.40853121e+00 (|T^5| = 1.13426459e+00) ==> Suspected discontinuity encountered at r=1.46853121e+00 (|T^5| = 1.01484090e+00) ==> Suspected discontinuity encountered at r=1.47853121e+00 (|T^5| = 1.20191230e+00) ==> Suspected discontinuity encountered at r=1.48853121e+00 (|T^5| = 1.23533109e+00) ==> Suspected discontinuity encountered at r=1.49853121e+00 (|T^5| = 1.10962387e+00) ==> Suspected discontinuity encountered at r=1.56853121e+00 (|T^5| = 1.03155671e+00) ==> Suspected discontinuity encountered at r=1.57853121e+00 (|T^5| = 1.08433485e+00) ==> Suspected discontinuity encountered at r=4.34853121e+00 (|T^5| = 1.84280365e+00) ==> Suspected discontinuity encountered at r=4.35853121e+00 (|T^5| = 1.87020388e+00) ----------------------------------------------------------------------------------------------------- DIMER Pb--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79959856e+00 -1.01186460e+00 32 64 none Cutoff separation: 7.82561853e+00 -5.67858614e-07 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.67858614e-07 yes 1st-Deriv 3.05070839e-06 ** NO ** 2nd-Deriv -1.68137844e-05 ** NO ** 3rd-Deriv 9.50370248e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39980,7.82562] at 643 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbPb.dat") ==> Suspected discontinuity encountered at r=1.64979928e+00 (|T^5| = 2.92146087e+01) ==> Suspected discontinuity encountered at r=1.65979928e+00 (|T^5| = 1.52066111e+02) ==> Suspected discontinuity encountered at r=1.66979928e+00 (|T^5| = 3.20151643e+02) ==> Suspected discontinuity encountered at r=1.67979928e+00 (|T^5| = 3.41785388e+02) ==> Suspected discontinuity encountered at r=1.68979928e+00 (|T^5| = 1.88272173e+02) ==> Suspected discontinuity encountered at r=1.69979928e+00 (|T^5| = 4.61188485e+01) ==> Suspected discontinuity encountered at r=1.70979928e+00 (|T^5| = 2.25022637e+00) ==> Suspected discontinuity encountered at r=1.84979928e+00 (|T^5| = 2.04091293e+00) ==> Suspected discontinuity encountered at r=1.85979928e+00 (|T^5| = 6.41074739e+00) ==> Suspected discontinuity encountered at r=1.86979928e+00 (|T^5| = 2.80074418e+00) ==> Suspected discontinuity encountered at r=1.87979928e+00 (|T^5| = 1.22000251e+01) ==> Suspected discontinuity encountered at r=1.88979928e+00 (|T^5| = 1.97209945e+01) ==> Suspected discontinuity encountered at r=1.89979928e+00 (|T^5| = 1.14274185e+01) ==> Suspected discontinuity encountered at r=1.90979928e+00 (|T^5| = 2.22794168e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41597667e+00 -1.13340585e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -1.20832627e-10 yes 2nd-Deriv 5.24097798e-08 yes 3rd-Deriv -1.17363824e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20799,7.82562] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPd.dat") ==> Suspected discontinuity encountered at r=1.27798833e+00 (|T^5| = 4.53151130e+01) ==> Suspected discontinuity encountered at r=1.28798833e+00 (|T^5| = 2.19839299e+02) ==> Suspected discontinuity encountered at r=1.29798833e+00 (|T^5| = 4.25029438e+02) ==> Suspected discontinuity encountered at r=1.30798833e+00 (|T^5| = 4.09386694e+02) ==> Suspected discontinuity encountered at r=1.31798833e+00 (|T^5| = 1.96111268e+02) ==> Suspected discontinuity encountered at r=1.32798833e+00 (|T^5| = 3.68345704e+01) ==> Suspected discontinuity encountered at r=1.40798833e+00 (|T^5| = 1.11491654e+00) ==> Suspected discontinuity encountered at r=1.41798833e+00 (|T^5| = 1.22136935e+00) ==> Suspected discontinuity encountered at r=1.42798833e+00 (|T^5| = 1.16936554e+00) ==> Suspected discontinuity encountered at r=1.49798833e+00 (|T^5| = 1.16693233e+00) ==> Suspected discontinuity encountered at r=1.50798833e+00 (|T^5| = 1.29896702e+00) ==> Suspected discontinuity encountered at r=1.51798833e+00 (|T^5| = 1.26393957e+00) ==> Suspected discontinuity encountered at r=1.52798833e+00 (|T^5| = 1.07005578e+00) ==> Suspected discontinuity encountered at r=1.58798833e+00 (|T^5| = 1.06543523e+00) ==> Suspected discontinuity encountered at r=1.59798833e+00 (|T^5| = 1.21531574e+00) ==> Suspected discontinuity encountered at r=1.60798833e+00 (|T^5| = 1.20740683e+00) ==> Suspected discontinuity encountered at r=1.61798833e+00 (|T^5| = 1.04527546e+00) ==> Suspected discontinuity encountered at r=1.68798833e+00 (|T^5| = 1.05814968e+00) ==> Suspected discontinuity encountered at r=1.69798833e+00 (|T^5| = 1.07506712e+00) ----------------------------------------------------------------------------------------------------- DIMER Pt--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39754270e+00 -3.98867102e-01 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.28966710e-11 yes 2nd-Deriv 1.20665669e-07 yes 3rd-Deriv -1.66607745e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19877,7.82562] at 663 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtPt.dat") ==> Suspected discontinuity encountered at r=1.21877135e+00 (|T^5| = 1.07533185e+00) ==> Suspected discontinuity encountered at r=1.81877135e+00 (|T^5| = 1.19299108e+01) ==> Suspected discontinuity encountered at r=1.82877135e+00 (|T^5| = 3.85966750e+01) ==> Suspected discontinuity encountered at r=1.83877135e+00 (|T^5| = 5.41312394e+01) ==> Suspected discontinuity encountered at r=1.84877135e+00 (|T^5| = 3.59639540e+01) ==> Suspected discontinuity encountered at r=1.85877135e+00 (|T^5| = 9.75565261e+00) ==> Suspected discontinuity encountered at r=4.90877135e+00 (|T^5| = 4.48020725e+00) ==> Suspected discontinuity encountered at r=4.91877135e+00 (|T^5| = 9.06790642e+00) ==> Suspected discontinuity encountered at r=4.92877135e+00 (|T^5| = 9.18815182e+00) ==> Suspected discontinuity encountered at r=4.93877135e+00 (|T^5| = 4.64673016e+00) ----------------------------------------------------------------------------------------------------- DIMER Ta--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25318645e+00 -4.79879178e+00 31 63 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.25366045e-11 yes 2nd-Deriv 1.67196400e-08 yes 3rd-Deriv -1.06294008e-07 yes C o n t i n u i t y Checking continuity for r = [1.12659,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TaTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaTa.dat") ==> Suspected discontinuity encountered at r=1.24659323e+00 (|T^5| = 1.54255832e+00) ==> Suspected discontinuity encountered at r=1.25659323e+00 (|T^5| = 2.48548397e+00) ==> Suspected discontinuity encountered at r=1.26659323e+00 (|T^5| = 1.77583480e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaTa.dat") ==> Suspected discontinuity encountered at r=1.14659323e+00 (|T^5| = 2.58500970e+00) ==> Suspected discontinuity encountered at r=1.15659323e+00 (|T^5| = 1.16380883e+00) ==> Suspected discontinuity encountered at r=1.17659323e+00 (|T^5| = 1.11543119e+00) ==> Suspected discontinuity encountered at r=1.18659323e+00 (|T^5| = 1.84609917e+00) ==> Suspected discontinuity encountered at r=1.19659323e+00 (|T^5| = 2.24267765e+00) ==> Suspected discontinuity encountered at r=1.20659323e+00 (|T^5| = 2.30123019e+00) ==> Suspected discontinuity encountered at r=1.21659323e+00 (|T^5| = 2.05902477e+00) ==> Suspected discontinuity encountered at r=1.22659323e+00 (|T^5| = 2.14437899e+00) ==> Suspected discontinuity encountered at r=1.23659323e+00 (|T^5| = 1.50518033e+01) ==> Suspected discontinuity encountered at r=1.24659323e+00 (|T^5| = 5.18319796e+01) ==> Suspected discontinuity encountered at r=1.25659323e+00 (|T^5| = 7.54722760e+01) ==> Suspected discontinuity encountered at r=1.26659323e+00 (|T^5| = 4.99385496e+01) ==> Suspected discontinuity encountered at r=1.27659323e+00 (|T^5| = 1.22770367e+01) ==> Suspected discontinuity encountered at r=1.42659323e+00 (|T^5| = 2.77947751e+01) ==> Suspected discontinuity encountered at r=1.43659323e+00 (|T^5| = 1.14746632e+02) ==> Suspected discontinuity encountered at r=1.44659323e+00 (|T^5| = 1.76479145e+02) ==> Suspected discontinuity encountered at r=1.45659323e+00 (|T^5| = 1.20924303e+02) ==> Suspected discontinuity encountered at r=1.46659323e+00 (|T^5| = 3.17408865e+01) ==> Suspected discontinuity encountered at r=1.47659323e+00 (|T^5| = 1.10292141e+00) ==> Suspected discontinuity encountered at r=1.48659323e+00 (|T^5| = 1.13904091e+00) ==> Suspected discontinuity encountered at r=1.49659323e+00 (|T^5| = 1.02683601e+00) ==> Suspected discontinuity encountered at r=1.55659323e+00 (|T^5| = 1.00154277e+00) ==> Suspected discontinuity encountered at r=1.56659323e+00 (|T^5| = 1.21214036e+00) ==> Suspected discontinuity encountered at r=1.57659323e+00 (|T^5| = 1.27038985e+00) ==> Suspected discontinuity encountered at r=1.58659323e+00 (|T^5| = 1.16234834e+00) ==> Suspected discontinuity encountered at r=1.65659323e+00 (|T^5| = 1.14517417e+00) ==> Suspected discontinuity encountered at r=1.66659323e+00 (|T^5| = 1.22479319e+00) ==> Suspected discontinuity encountered at r=1.67659323e+00 (|T^5| = 1.14538172e+00) ==> Suspected discontinuity encountered at r=1.75659323e+00 (|T^5| = 1.09284043e+00) ==> Suspected discontinuity encountered at r=1.76659323e+00 (|T^5| = 1.04417713e+00) ----------------------------------------------------------------------------------------------------- DIMER Ti--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37174050e+00 -2.34611227e+00 32 65 none Cutoff separation: 7.82561853e+00 -3.00683365e-08 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.00683365e-08 yes 1st-Deriv 1.70896637e-07 yes 2nd-Deriv -9.96419054e-07 yes 3rd-Deriv 5.95866867e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18587,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TiTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TiTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TiTi.dat") ==> Suspected discontinuity encountered at r=1.20587025e+00 (|T^5| = 1.62534631e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TiTi.dat") ==> Suspected discontinuity encountered at r=1.20587025e+00 (|T^5| = 1.01377922e+02) ==> Suspected discontinuity encountered at r=1.21587025e+00 (|T^5| = 5.94261009e+01) ==> Suspected discontinuity encountered at r=1.22587025e+00 (|T^5| = 1.44786677e+01) ==> Suspected discontinuity encountered at r=1.23587025e+00 (|T^5| = 1.11217833e+00) ==> Suspected discontinuity encountered at r=1.24587025e+00 (|T^5| = 1.02963433e+00) ==> Suspected discontinuity encountered at r=1.36587025e+00 (|T^5| = 3.63113238e+01) ==> Suspected discontinuity encountered at r=1.37587025e+00 (|T^5| = 1.67629065e+02) ==> Suspected discontinuity encountered at r=1.38587025e+00 (|T^5| = 3.06923378e+02) ==> Suspected discontinuity encountered at r=1.39587025e+00 (|T^5| = 2.77143871e+02) ==> Suspected discontinuity encountered at r=1.40587025e+00 (|T^5| = 1.22656774e+02) ==> Suspected discontinuity encountered at r=1.41587025e+00 (|T^5| = 2.06614080e+01) ==> Suspected discontinuity encountered at r=1.51587025e+00 (|T^5| = 1.01349674e+00) ==> Suspected discontinuity encountered at r=1.60587025e+00 (|T^5| = 1.04310356e+00) ==> Suspected discontinuity encountered at r=1.61587025e+00 (|T^5| = 1.00490436e+00) ----------------------------------------------------------------------------------------------------- DIMER W--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29612293e+00 -4.59548354e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.07707227e-12 yes 2nd-Deriv 1.55976150e-09 yes 3rd-Deriv -9.44750096e-09 yes C o n t i n u i t y Checking continuity for r = [1.14806,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-WW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-WW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-WW.dat") ==> Suspected discontinuity encountered at r=1.27806146e+00 (|T^5| = 1.62394475e+00) ==> Suspected discontinuity encountered at r=1.28806146e+00 (|T^5| = 2.62957338e+00) ==> Suspected discontinuity encountered at r=1.29806146e+00 (|T^5| = 1.88956413e+00) ==> Suspected discontinuity encountered at r=1.44806146e+00 (|T^5| = 1.08156746e+00) ==> Suspected discontinuity encountered at r=1.45806146e+00 (|T^5| = 2.73491985e+00) ==> Suspected discontinuity encountered at r=1.46806146e+00 (|T^5| = 2.85794326e+00) ==> Suspected discontinuity encountered at r=1.47806146e+00 (|T^5| = 1.24141095e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-WW.dat") ==> Suspected discontinuity encountered at r=1.16806146e+00 (|T^5| = 1.99109016e+00) ==> Suspected discontinuity encountered at r=1.17806146e+00 (|T^5| = 1.17207502e+00) ==> Suspected discontinuity encountered at r=1.26806146e+00 (|T^5| = 1.25695565e+01) ==> Suspected discontinuity encountered at r=1.27806146e+00 (|T^5| = 5.26180600e+01) ==> Suspected discontinuity encountered at r=1.28806146e+00 (|T^5| = 8.09245219e+01) ==> Suspected discontinuity encountered at r=1.29806146e+00 (|T^5| = 5.60812465e+01) ==> Suspected discontinuity encountered at r=1.30806146e+00 (|T^5| = 1.63732779e+01) ==> Suspected discontinuity encountered at r=1.31806146e+00 (|T^5| = 3.02541298e+00) ==> Suspected discontinuity encountered at r=1.32806146e+00 (|T^5| = 3.12351033e+00) ==> Suspected discontinuity encountered at r=1.33806146e+00 (|T^5| = 2.80757109e+00) ==> Suspected discontinuity encountered at r=1.34806146e+00 (|T^5| = 2.13279692e+00) ==> Suspected discontinuity encountered at r=1.35806146e+00 (|T^5| = 1.19246393e+00) ==> Suspected discontinuity encountered at r=1.37806146e+00 (|T^5| = 1.07600953e+00) ==> Suspected discontinuity encountered at r=1.38806146e+00 (|T^5| = 2.20456780e+00) ==> Suspected discontinuity encountered at r=1.39806146e+00 (|T^5| = 3.16020000e+00) ==> Suspected discontinuity encountered at r=1.40806146e+00 (|T^5| = 3.78185491e+00) ==> Suspected discontinuity encountered at r=1.41806146e+00 (|T^5| = 3.93936289e+00) ==> Suspected discontinuity encountered at r=1.42806146e+00 (|T^5| = 3.58632454e+00) ==> Suspected discontinuity encountered at r=1.43806146e+00 (|T^5| = 1.95655064e+01) ==> Suspected discontinuity encountered at r=1.44806146e+00 (|T^5| = 1.28629890e+02) ==> Suspected discontinuity encountered at r=1.45806146e+00 (|T^5| = 3.44935679e+02) ==> Suspected discontinuity encountered at r=1.46806146e+00 (|T^5| = 4.39075755e+02) ==> Suspected discontinuity encountered at r=1.47806146e+00 (|T^5| = 2.68195886e+02) ==> Suspected discontinuity encountered at r=1.48806146e+00 (|T^5| = 6.15938107e+01) ==> Suspected discontinuity encountered at r=1.49806146e+00 (|T^5| = 3.75751302e+00) ==> Suspected discontinuity encountered at r=1.50806146e+00 (|T^5| = 3.98349867e+00) ==> Suspected discontinuity encountered at r=1.51806146e+00 (|T^5| = 3.69255681e+00) ==> Suspected discontinuity encountered at r=1.52806146e+00 (|T^5| = 2.95710967e+00) ==> Suspected discontinuity encountered at r=1.53806146e+00 (|T^5| = 1.91632856e+00) ==> Suspected discontinuity encountered at r=1.56806146e+00 (|T^5| = 1.65665140e+00) ==> Suspected discontinuity encountered at r=1.57806146e+00 (|T^5| = 2.64588287e+00) ==> Suspected discontinuity encountered at r=1.58806146e+00 (|T^5| = 3.33657653e+00) ==> Suspected discontinuity encountered at r=1.59806146e+00 (|T^5| = 3.61590631e+00) ==> Suspected discontinuity encountered at r=1.60806146e+00 (|T^5| = 3.42639645e+00) ==> Suspected discontinuity encountered at r=1.61806146e+00 (|T^5| = 2.81748611e+00) ==> Suspected discontinuity encountered at r=1.62806146e+00 (|T^5| = 1.91455929e+00) ==> Suspected discontinuity encountered at r=1.65806146e+00 (|T^5| = 1.23907405e+00) ==> Suspected discontinuity encountered at r=1.66806146e+00 (|T^5| = 2.13110400e+00) ==> Suspected discontinuity encountered at r=1.67806146e+00 (|T^5| = 2.78005349e+00) ==> Suspected discontinuity encountered at r=1.68806146e+00 (|T^5| = 3.08568885e+00) ==> Suspected discontinuity encountered at r=1.69806146e+00 (|T^5| = 2.98883342e+00) ==> Suspected discontinuity encountered at r=1.70806146e+00 (|T^5| = 2.52179136e+00) ==> Suspected discontinuity encountered at r=1.71806146e+00 (|T^5| = 1.78761276e+00) ==> Suspected discontinuity encountered at r=1.75806146e+00 (|T^5| = 1.63523020e+00) ==> Suspected discontinuity encountered at r=1.76806146e+00 (|T^5| = 2.21320795e+00) ==> Suspected discontinuity encountered at r=1.77806146e+00 (|T^5| = 2.52140857e+00) ==> Suspected discontinuity encountered at r=1.78806146e+00 (|T^5| = 2.50075745e+00) ==> Suspected discontinuity encountered at r=1.79806146e+00 (|T^5| = 2.16394770e+00) ==> Suspected discontinuity encountered at r=1.80806146e+00 (|T^5| = 1.59025561e+00) ==> Suspected discontinuity encountered at r=1.84806146e+00 (|T^5| = 1.20578459e+00) ==> Suspected discontinuity encountered at r=1.85806146e+00 (|T^5| = 1.70402998e+00) ==> Suspected discontinuity encountered at r=1.86806146e+00 (|T^5| = 1.99551043e+00) ==> Suspected discontinuity encountered at r=1.87806146e+00 (|T^5| = 2.02628783e+00) ==> Suspected discontinuity encountered at r=1.88806146e+00 (|T^5| = 1.79768273e+00) ==> Suspected discontinuity encountered at r=1.89806146e+00 (|T^5| = 1.36705264e+00) ==> Suspected discontinuity encountered at r=1.94806146e+00 (|T^5| = 1.27596868e+00) ==> Suspected discontinuity encountered at r=1.95806146e+00 (|T^5| = 1.53843797e+00) ==> Suspected discontinuity encountered at r=1.96806146e+00 (|T^5| = 1.60086617e+00) ==> Suspected discontinuity encountered at r=1.97806146e+00 (|T^5| = 1.45572413e+00) ==> Suspected discontinuity encountered at r=1.98806146e+00 (|T^5| = 1.14167160e+00) ==> Suspected discontinuity encountered at r=2.04806146e+00 (|T^5| = 1.15916678e+00) ==> Suspected discontinuity encountered at r=2.05806146e+00 (|T^5| = 1.23588402e+00) ==> Suspected discontinuity encountered at r=2.06806146e+00 (|T^5| = 1.15120356e+00) ==> Suspected discontinuity encountered at r=3.23806146e+00 (|T^5| = 1.06420333e+00) ==> Suspected discontinuity encountered at r=3.24806146e+00 (|T^5| = 1.24172390e+00) ==> Suspected discontinuity encountered at r=3.25806146e+00 (|T^5| = 1.26517900e+00) ==> Suspected discontinuity encountered at r=3.26806146e+00 (|T^5| = 1.12241236e+00) ==> Suspected discontinuity encountered at r=3.32806146e+00 (|T^5| = 1.02480431e+00) ==> Suspected discontinuity encountered at r=3.33806146e+00 (|T^5| = 1.17161482e+00) ==> Suspected discontinuity encountered at r=3.34806146e+00 (|T^5| = 1.15805462e+00) ==> Suspected discontinuity encountered at r=3.35806146e+00 (|T^5| = 1.00277286e+00) ==> Suspected discontinuity encountered at r=3.50806146e+00 (|T^5| = 1.50090461e+00) ==> Suspected discontinuity encountered at r=3.51806146e+00 (|T^5| = 1.87991402e+00) ==> Suspected discontinuity encountered at r=3.52806146e+00 (|T^5| = 2.04121295e+00) ==> Suspected discontinuity encountered at r=3.53806146e+00 (|T^5| = 1.94005243e+00) ==> Suspected discontinuity encountered at r=3.54806146e+00 (|T^5| = 1.59723756e+00) ==> Suspected discontinuity encountered at r=3.55806146e+00 (|T^5| = 1.09042384e+00) ==> Suspected discontinuity encountered at r=3.60806146e+00 (|T^5| = 1.17890392e+00) ==> Suspected discontinuity encountered at r=3.61806146e+00 (|T^5| = 1.23623434e+00) ==> Suspected discontinuity encountered at r=3.62806146e+00 (|T^5| = 1.12558875e+00) ----------------------------------------------------------------------------------------------------- DIMER Zr--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49768176e+00 -3.40817978e+00 32 65 none Cutoff separation: 7.82561853e+00 -2.27854658e-06 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.27854658e-06 ** NO ** 1st-Deriv 1.30960410e-05 ** NO ** 2nd-Deriv -7.73716137e-05 ** NO ** 3rd-Deriv 4.69613686e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24884,7.82562] at 658 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ZrZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ZrZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ZrZr.dat") ==> Suspected discontinuity encountered at r=1.26884088e+00 (|T^5| = 1.73698386e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZrZr.dat") ==> Suspected discontinuity encountered at r=1.26884088e+00 (|T^5| = 3.33571876e+02) ==> Suspected discontinuity encountered at r=1.27884088e+00 (|T^5| = 6.66251707e+01) ==> Suspected discontinuity encountered at r=1.28884088e+00 (|T^5| = 1.94995194e+00) ==> Suspected discontinuity encountered at r=1.29884088e+00 (|T^5| = 1.72989079e+00) ==> Suspected discontinuity encountered at r=1.30884088e+00 (|T^5| = 1.33517058e+00) ==> Suspected discontinuity encountered at r=1.43884088e+00 (|T^5| = 7.92845201e+00) ==> Suspected discontinuity encountered at r=1.44884088e+00 (|T^5| = 2.54089694e+01) ==> Suspected discontinuity encountered at r=1.45884088e+00 (|T^5| = 2.12241675e+01) ==> Suspected discontinuity encountered at r=1.46884088e+00 (|T^5| = 9.65673344e+00) ==> Suspected discontinuity encountered at r=1.47884088e+00 (|T^5| = 2.09348029e+01) ==> Suspected discontinuity encountered at r=1.48884088e+00 (|T^5| = 7.52913603e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38647084e+00 -1.19793729e+00 32 64 none Cutoff separation: 7.82561853e+00 -2.12844188e-09 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.12844188e-09 yes 1st-Deriv 1.02487132e-08 yes 2nd-Deriv -5.07198788e-08 yes 3rd-Deriv 2.57904491e-07 yes C o n t i n u i t y Checking continuity for r = [1.19324,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAl.dat") ==> Suspected discontinuity encountered at r=1.23323542e+00 (|T^5| = 2.54518767e+00) ==> Suspected discontinuity encountered at r=1.24323542e+00 (|T^5| = 7.62218404e+00) ==> Suspected discontinuity encountered at r=1.25323542e+00 (|T^5| = 1.01592397e+01) ==> Suspected discontinuity encountered at r=1.26323542e+00 (|T^5| = 6.08667555e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41486069e+00 -1.36741221e+00 32 64 none Cutoff separation: 7.82561853e+00 -3.70202865e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -3.70202865e-10 yes 1st-Deriv 1.94475623e-09 yes 2nd-Deriv -1.04477897e-08 yes 3rd-Deriv 5.73972948e-08 yes C o n t i n u i t y Checking continuity for r = [1.20743,7.82562] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAu.dat") ==> Suspected discontinuity encountered at r=1.50743034e+00 (|T^5| = 1.06890354e+00) ==> Suspected discontinuity encountered at r=1.51743034e+00 (|T^5| = 1.74146550e+00) ==> Suspected discontinuity encountered at r=1.52743034e+00 (|T^5| = 1.25855660e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAu.dat") ==> Suspected discontinuity encountered at r=1.23743034e+00 (|T^5| = 3.71706324e+00) ==> Suspected discontinuity encountered at r=1.24743034e+00 (|T^5| = 1.77319633e+01) ==> Suspected discontinuity encountered at r=1.25743034e+00 (|T^5| = 3.63225423e+01) ==> Suspected discontinuity encountered at r=1.26743034e+00 (|T^5| = 3.77237576e+01) ==> Suspected discontinuity encountered at r=1.27743034e+00 (|T^5| = 1.98784208e+01) ==> Suspected discontinuity encountered at r=1.28743034e+00 (|T^5| = 4.48440292e+00) ==> Suspected discontinuity encountered at r=1.33743034e+00 (|T^5| = 1.30388068e+00) ==> Suspected discontinuity encountered at r=1.34743034e+00 (|T^5| = 1.52778509e+00) ==> Suspected discontinuity encountered at r=1.35743034e+00 (|T^5| = 1.56240614e+00) ==> Suspected discontinuity encountered at r=1.36743034e+00 (|T^5| = 1.39032042e+00) ==> Suspected discontinuity encountered at r=1.37743034e+00 (|T^5| = 1.04237861e+00) ==> Suspected discontinuity encountered at r=1.41743034e+00 (|T^5| = 1.04732435e+00) ==> Suspected discontinuity encountered at r=1.42743034e+00 (|T^5| = 1.49007864e+00) ==> Suspected discontinuity encountered at r=1.43743034e+00 (|T^5| = 1.77218482e+00) ==> Suspected discontinuity encountered at r=1.44743034e+00 (|T^5| = 1.83228061e+00) ==> Suspected discontinuity encountered at r=1.45743034e+00 (|T^5| = 1.65515792e+00) ==> Suspected discontinuity encountered at r=1.46743034e+00 (|T^5| = 1.27686464e+00) ==> Suspected discontinuity encountered at r=1.48743034e+00 (|T^5| = 1.37644069e+00) ==> Suspected discontinuity encountered at r=1.49743034e+00 (|T^5| = 1.26581781e+00) ==> Suspected discontinuity encountered at r=1.50743034e+00 (|T^5| = 2.17101850e+00) ==> Suspected discontinuity encountered at r=1.51743034e+00 (|T^5| = 1.55750244e+00) ==> Suspected discontinuity encountered at r=1.52743034e+00 (|T^5| = 1.34720550e+01) ==> Suspected discontinuity encountered at r=1.53743034e+00 (|T^5| = 1.35661348e+01) ==> Suspected discontinuity encountered at r=1.54743034e+00 (|T^5| = 3.19387381e+00) ==> Suspected discontinuity encountered at r=1.55743034e+00 (|T^5| = 1.31517623e+00) ==> Suspected discontinuity encountered at r=1.60743034e+00 (|T^5| = 1.19536605e+00) ==> Suspected discontinuity encountered at r=1.61743034e+00 (|T^5| = 1.49976009e+00) ==> Suspected discontinuity encountered at r=1.62743034e+00 (|T^5| = 1.61566960e+00) ==> Suspected discontinuity encountered at r=1.63743034e+00 (|T^5| = 1.52183086e+00) ==> Suspected discontinuity encountered at r=1.64743034e+00 (|T^5| = 1.24236798e+00) ==> Suspected discontinuity encountered at r=1.66743034e+00 (|T^5| = 1.26048407e+00) ==> Suspected discontinuity encountered at r=1.67743034e+00 (|T^5| = 7.99887665e+00) ==> Suspected discontinuity encountered at r=1.68743034e+00 (|T^5| = 1.51720917e+01) ==> Suspected discontinuity encountered at r=1.69743034e+00 (|T^5| = 1.41768721e+01) ==> Suspected discontinuity encountered at r=1.70743034e+00 (|T^5| = 7.08902171e+00) ==> Suspected discontinuity encountered at r=1.71743034e+00 (|T^5| = 2.37739660e+00) ==> Suspected discontinuity encountered at r=1.72743034e+00 (|T^5| = 1.32249045e+00) ==> Suspected discontinuity encountered at r=1.73743034e+00 (|T^5| = 1.10814222e+00) ==> Suspected discontinuity encountered at r=1.80743034e+00 (|T^5| = 1.12165919e+00) ==> Suspected discontinuity encountered at r=1.81743034e+00 (|T^5| = 1.10655674e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33472157e+00 -1.21460555e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.94847425e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -1.94847425e-10 yes 1st-Deriv 1.02319229e-09 yes 2nd-Deriv -5.49822318e-09 yes 3rd-Deriv 3.02323980e-08 yes C o n t i n u i t y Checking continuity for r = [1.16736,7.82562] at 666 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCo.dat") ==> Suspected discontinuity encountered at r=1.25736078e+00 (|T^5| = 1.03476624e+00) ==> Suspected discontinuity encountered at r=1.26736078e+00 (|T^5| = 1.10779249e+00) ==> Suspected discontinuity encountered at r=1.27736078e+00 (|T^5| = 1.02907901e+00) ==> Suspected discontinuity encountered at r=1.31736078e+00 (|T^5| = 9.06405307e+01) ==> Suspected discontinuity encountered at r=1.32736078e+00 (|T^5| = 4.64316384e+02) ==> Suspected discontinuity encountered at r=1.33736078e+00 (|T^5| = 9.49965350e+02) ==> Suspected discontinuity encountered at r=1.34736078e+00 (|T^5| = 9.71671189e+02) ==> Suspected discontinuity encountered at r=1.35736078e+00 (|T^5| = 4.96559648e+02) ==> Suspected discontinuity encountered at r=1.36736078e+00 (|T^5| = 1.00552430e+02) ==> Suspected discontinuity encountered at r=1.37736078e+00 (|T^5| = 1.22965651e+00) ==> Suspected discontinuity encountered at r=1.42736078e+00 (|T^5| = 1.31887433e+00) ==> Suspected discontinuity encountered at r=1.43736078e+00 (|T^5| = 1.64917530e+00) ==> Suspected discontinuity encountered at r=1.44736078e+00 (|T^5| = 1.77644616e+00) ==> Suspected discontinuity encountered at r=1.45736078e+00 (|T^5| = 1.67125304e+00) ==> Suspected discontinuity encountered at r=1.46736078e+00 (|T^5| = 1.35878759e+00) ==> Suspected discontinuity encountered at r=1.47736078e+00 (|T^5| = 2.27146969e+00) ==> Suspected discontinuity encountered at r=1.48736078e+00 (|T^5| = 6.29139156e+00) ==> Suspected discontinuity encountered at r=1.49736078e+00 (|T^5| = 9.66607842e+00) ==> Suspected discontinuity encountered at r=1.50736078e+00 (|T^5| = 6.92351032e+00) ==> Suspected discontinuity encountered at r=1.51736078e+00 (|T^5| = 1.33021958e+00) ==> Suspected discontinuity encountered at r=1.52736078e+00 (|T^5| = 1.40194471e+00) ==> Suspected discontinuity encountered at r=1.53736078e+00 (|T^5| = 1.71044958e+00) ==> Suspected discontinuity encountered at r=1.54736078e+00 (|T^5| = 1.58191544e+00) ==> Suspected discontinuity encountered at r=1.55736078e+00 (|T^5| = 1.32080429e+00) ==> Suspected discontinuity encountered at r=1.61736078e+00 (|T^5| = 1.26106457e+00) ==> Suspected discontinuity encountered at r=1.62736078e+00 (|T^5| = 1.42133174e+00) ==> Suspected discontinuity encountered at r=1.63736078e+00 (|T^5| = 1.39583963e+00) ==> Suspected discontinuity encountered at r=1.64736078e+00 (|T^5| = 1.19484091e+00) ==> Suspected discontinuity encountered at r=1.70736078e+00 (|T^5| = 1.01112452e+00) ==> Suspected discontinuity encountered at r=1.71736078e+00 (|T^5| = 1.16890181e+00) ==> Suspected discontinuity encountered at r=1.72736078e+00 (|T^5| = 1.17510567e+00) ==> Suspected discontinuity encountered at r=1.73736078e+00 (|T^5| = 1.03223461e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36109686e+00 -1.07090905e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.88158222e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -1.88158222e-10 yes 1st-Deriv 9.81669150e-10 yes 2nd-Deriv -5.23911687e-09 yes 3rd-Deriv 2.86006338e-08 yes C o n t i n u i t y Checking continuity for r = [1.18055,7.82562] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCu.dat") ==> Suspected discontinuity encountered at r=1.21054843e+00 (|T^5| = 1.04577486e+00) ==> Suspected discontinuity encountered at r=1.22054843e+00 (|T^5| = 6.29165223e+00) ==> Suspected discontinuity encountered at r=1.23054843e+00 (|T^5| = 9.75870969e+00) ==> Suspected discontinuity encountered at r=1.24054843e+00 (|T^5| = 5.96017775e+00) ==> Suspected discontinuity encountered at r=1.30054843e+00 (|T^5| = 2.12438738e+00) ==> Suspected discontinuity encountered at r=1.31054843e+00 (|T^5| = 1.32783488e+01) ==> Suspected discontinuity encountered at r=1.32054843e+00 (|T^5| = 2.84823837e+01) ==> Suspected discontinuity encountered at r=1.33054843e+00 (|T^5| = 3.00397641e+01) ==> Suspected discontinuity encountered at r=1.34054843e+00 (|T^5| = 1.58120967e+01) ==> Suspected discontinuity encountered at r=1.35054843e+00 (|T^5| = 3.46866420e+00) ==> Suspected discontinuity encountered at r=1.48054843e+00 (|T^5| = 1.00158965e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27967858e+00 -1.56831623e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.56176240e-09 yes 2nd-Deriv 3.32806291e-08 yes 3rd-Deriv -4.61105201e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13984,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgFe.dat") ==> Suspected discontinuity encountered at r=1.42983929e+00 (|T^5| = 1.54195274e+00) ==> Suspected discontinuity encountered at r=1.43983929e+00 (|T^5| = 2.54992899e+00) ==> Suspected discontinuity encountered at r=1.44983929e+00 (|T^5| = 1.87056412e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgFe.dat") ==> Suspected discontinuity encountered at r=1.15983929e+00 (|T^5| = 1.90836359e+00) ==> Suspected discontinuity encountered at r=1.16983929e+00 (|T^5| = 1.64404119e+00) ==> Suspected discontinuity encountered at r=1.17983929e+00 (|T^5| = 1.09950592e+00) ==> Suspected discontinuity encountered at r=1.20983929e+00 (|T^5| = 1.60423481e+00) ==> Suspected discontinuity encountered at r=1.21983929e+00 (|T^5| = 2.56447216e+00) ==> Suspected discontinuity encountered at r=1.22983929e+00 (|T^5| = 3.33083700e+00) ==> Suspected discontinuity encountered at r=1.23983929e+00 (|T^5| = 6.94918770e+00) ==> Suspected discontinuity encountered at r=1.24983929e+00 (|T^5| = 1.04596130e+01) ==> Suspected discontinuity encountered at r=1.25983929e+00 (|T^5| = 2.81276939e+00) ==> Suspected discontinuity encountered at r=1.26983929e+00 (|T^5| = 2.42738257e+01) ==> Suspected discontinuity encountered at r=1.27983929e+00 (|T^5| = 2.30253228e+01) ==> Suspected discontinuity encountered at r=1.28983929e+00 (|T^5| = 7.36148116e+00) ==> Suspected discontinuity encountered at r=1.29983929e+00 (|T^5| = 1.55678376e+00) ==> Suspected discontinuity encountered at r=1.30983929e+00 (|T^5| = 2.72435727e+00) ==> Suspected discontinuity encountered at r=1.31983929e+00 (|T^5| = 3.63478439e+00) ==> Suspected discontinuity encountered at r=1.32983929e+00 (|T^5| = 4.12370349e+00) ==> Suspected discontinuity encountered at r=1.33983929e+00 (|T^5| = 4.08639987e+00) ==> Suspected discontinuity encountered at r=1.34983929e+00 (|T^5| = 3.52764194e+00) ==> Suspected discontinuity encountered at r=1.35983929e+00 (|T^5| = 2.56842975e+00) ==> Suspected discontinuity encountered at r=1.36983929e+00 (|T^5| = 1.36532740e+00) ==> Suspected discontinuity encountered at r=1.38983929e+00 (|T^5| = 1.21869974e+00) ==> Suspected discontinuity encountered at r=1.39983929e+00 (|T^5| = 2.38584600e+00) ==> Suspected discontinuity encountered at r=1.40983929e+00 (|T^5| = 3.74029667e+00) ==> Suspected discontinuity encountered at r=1.41983929e+00 (|T^5| = 1.73636598e+01) ==> Suspected discontinuity encountered at r=1.42983929e+00 (|T^5| = 5.12934447e+01) ==> Suspected discontinuity encountered at r=1.43983929e+00 (|T^5| = 6.47496955e+01) ==> Suspected discontinuity encountered at r=1.44983929e+00 (|T^5| = 3.07072144e+01) ==> Suspected discontinuity encountered at r=1.45983929e+00 (|T^5| = 1.61625916e+00) ==> Suspected discontinuity encountered at r=1.46983929e+00 (|T^5| = 3.91784919e+00) ==> Suspected discontinuity encountered at r=1.48983929e+00 (|T^5| = 1.89511480e+00) ==> Suspected discontinuity encountered at r=1.49983929e+00 (|T^5| = 2.74525413e+00) ==> Suspected discontinuity encountered at r=1.50983929e+00 (|T^5| = 3.26598816e+00) ==> Suspected discontinuity encountered at r=1.51983929e+00 (|T^5| = 3.36879332e+00) ==> Suspected discontinuity encountered at r=1.52983929e+00 (|T^5| = 3.03897517e+00) ==> Suspected discontinuity encountered at r=1.53983929e+00 (|T^5| = 2.36012882e+00) ==> Suspected discontinuity encountered at r=1.54983929e+00 (|T^5| = 1.46188638e+00) ==> Suspected discontinuity encountered at r=1.55983929e+00 (|T^5| = 3.04131620e+00) ==> Suspected discontinuity encountered at r=1.56983929e+00 (|T^5| = 1.11503953e+01) ==> Suspected discontinuity encountered at r=1.57983929e+00 (|T^5| = 1.93883513e+01) ==> Suspected discontinuity encountered at r=1.58983929e+00 (|T^5| = 1.59689102e+01) ==> Suspected discontinuity encountered at r=1.59983929e+00 (|T^5| = 5.00004933e+00) ==> Suspected discontinuity encountered at r=1.60983929e+00 (|T^5| = 1.55583817e+00) ==> Suspected discontinuity encountered at r=1.61983929e+00 (|T^5| = 2.56338525e+00) ==> Suspected discontinuity encountered at r=1.62983929e+00 (|T^5| = 2.04918321e+00) ==> Suspected discontinuity encountered at r=1.63983929e+00 (|T^5| = 1.33948548e+00) ==> Suspected discontinuity encountered at r=1.67983929e+00 (|T^5| = 1.61060521e+00) ==> Suspected discontinuity encountered at r=1.68983929e+00 (|T^5| = 2.03553946e+00) ==> Suspected discontinuity encountered at r=1.69983929e+00 (|T^5| = 2.20282513e+00) ==> Suspected discontinuity encountered at r=1.70983929e+00 (|T^5| = 2.08324045e+00) ==> Suspected discontinuity encountered at r=1.71983929e+00 (|T^5| = 1.71224174e+00) ==> Suspected discontinuity encountered at r=1.72983929e+00 (|T^5| = 1.17065391e+00) ==> Suspected discontinuity encountered at r=1.76983929e+00 (|T^5| = 1.16856528e+00) ==> Suspected discontinuity encountered at r=1.77983929e+00 (|T^5| = 1.53040675e+00) ==> Suspected discontinuity encountered at r=1.78983929e+00 (|T^5| = 1.69960754e+00) ==> Suspected discontinuity encountered at r=1.79983929e+00 (|T^5| = 1.64599390e+00) ==> Suspected discontinuity encountered at r=1.80983929e+00 (|T^5| = 1.38929488e+00) ==> Suspected discontinuity encountered at r=1.86983929e+00 (|T^5| = 1.12279462e+00) ==> Suspected discontinuity encountered at r=1.87983929e+00 (|T^5| = 1.28090705e+00) ==> Suspected discontinuity encountered at r=1.88983929e+00 (|T^5| = 1.27092174e+00) ==> Suspected discontinuity encountered at r=1.89983929e+00 (|T^5| = 1.10080033e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65612438e+00 -7.87575954e-01 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.31931001e-06 ** NO ** 2nd-Deriv 1.72175270e-05 ** NO ** 3rd-Deriv 4.94330590e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32806,7.82562] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMg.dat") ==> Suspected discontinuity encountered at r=1.34806219e+00 (|T^5| = 3.33209030e+00) ==> Suspected discontinuity encountered at r=1.35806219e+00 (|T^5| = 3.97488535e+00) ==> Suspected discontinuity encountered at r=1.36806219e+00 (|T^5| = 1.75477192e+00) ==> Suspected discontinuity encountered at r=1.39806219e+00 (|T^5| = 1.37036826e+00) ==> Suspected discontinuity encountered at r=1.40806219e+00 (|T^5| = 1.64626959e+00) ==> Suspected discontinuity encountered at r=1.41806219e+00 (|T^5| = 1.71877122e+00) ==> Suspected discontinuity encountered at r=1.42806219e+00 (|T^5| = 1.56831891e+00) ==> Suspected discontinuity encountered at r=1.43806219e+00 (|T^5| = 1.22834048e+00) ==> Suspected discontinuity encountered at r=1.48806219e+00 (|T^5| = 1.42403803e+00) ==> Suspected discontinuity encountered at r=1.49806219e+00 (|T^5| = 1.74107164e+00) ==> Suspected discontinuity encountered at r=1.50806219e+00 (|T^5| = 1.84241937e+00) ==> Suspected discontinuity encountered at r=1.51806219e+00 (|T^5| = 1.70516690e+00) ==> Suspected discontinuity encountered at r=1.52806219e+00 (|T^5| = 1.36502768e+00) ==> Suspected discontinuity encountered at r=1.57806219e+00 (|T^5| = 1.26502398e+00) ==> Suspected discontinuity encountered at r=1.58806219e+00 (|T^5| = 1.59799095e+00) ==> Suspected discontinuity encountered at r=1.59806219e+00 (|T^5| = 1.73466679e+00) ==> Suspected discontinuity encountered at r=1.60806219e+00 (|T^5| = 1.64652733e+00) ==> Suspected discontinuity encountered at r=1.61806219e+00 (|T^5| = 1.35252372e+00) ==> Suspected discontinuity encountered at r=1.66806219e+00 (|T^5| = 2.22469194e+00) ==> Suspected discontinuity encountered at r=1.67806219e+00 (|T^5| = 1.34037140e+01) ==> Suspected discontinuity encountered at r=1.68806219e+00 (|T^5| = 2.48369987e+01) ==> Suspected discontinuity encountered at r=1.69806219e+00 (|T^5| = 2.15672486e+01) ==> Suspected discontinuity encountered at r=1.70806219e+00 (|T^5| = 8.55372190e+00) ==> Suspected discontinuity encountered at r=1.76806219e+00 (|T^5| = 1.12881883e+00) ==> Suspected discontinuity encountered at r=1.77806219e+00 (|T^5| = 1.28780815e+00) ==> Suspected discontinuity encountered at r=1.78806219e+00 (|T^5| = 1.27908163e+00) ==> Suspected discontinuity encountered at r=1.79806219e+00 (|T^5| = 1.10870087e+00) ==> Suspected discontinuity encountered at r=1.85806219e+00 (|T^5| = 3.63177855e+00) ==> Suspected discontinuity encountered at r=1.86806219e+00 (|T^5| = 1.47871454e+01) ==> Suspected discontinuity encountered at r=1.87806219e+00 (|T^5| = 2.71960684e+01) ==> Suspected discontinuity encountered at r=1.88806219e+00 (|T^5| = 2.43651493e+01) ==> Suspected discontinuity encountered at r=1.89806219e+00 (|T^5| = 1.06106059e+01) ==> Suspected discontinuity encountered at r=1.90806219e+00 (|T^5| = 1.97809068e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44010959e+00 -1.70762548e+00 33 67 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09273119e-08 yes 2nd-Deriv 2.80708879e-08 yes 3rd-Deriv -3.22213445e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22005,7.82562] at 661 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMo.dat") ==> Suspected discontinuity encountered at r=1.40005479e+00 (|T^5| = 1.16202549e+00) ==> Suspected discontinuity encountered at r=1.41005479e+00 (|T^5| = 1.36623033e+00) ==> Suspected discontinuity encountered at r=1.42005479e+00 (|T^5| = 1.40187328e+00) ==> Suspected discontinuity encountered at r=1.43005479e+00 (|T^5| = 1.25325585e+00) ==> Suspected discontinuity encountered at r=1.49005479e+00 (|T^5| = 1.27156592e+00) ==> Suspected discontinuity encountered at r=1.50005479e+00 (|T^5| = 1.52387344e+00) ==> Suspected discontinuity encountered at r=1.51005479e+00 (|T^5| = 1.58457921e+00) ==> Suspected discontinuity encountered at r=1.52005479e+00 (|T^5| = 1.44020898e+00) ==> Suspected discontinuity encountered at r=1.53005479e+00 (|T^5| = 1.12218856e+00) ==> Suspected discontinuity encountered at r=1.58005479e+00 (|T^5| = 1.17734470e+00) ==> Suspected discontinuity encountered at r=1.59005479e+00 (|T^5| = 7.22837679e+01) ==> Suspected discontinuity encountered at r=1.60005479e+00 (|T^5| = 3.62706605e+02) ==> Suspected discontinuity encountered at r=1.61005479e+00 (|T^5| = 7.38415089e+02) ==> Suspected discontinuity encountered at r=1.62005479e+00 (|T^5| = 7.53488389e+02) ==> Suspected discontinuity encountered at r=1.63005479e+00 (|T^5| = 3.84974559e+02) ==> Suspected discontinuity encountered at r=1.64005479e+00 (|T^5| = 7.88288036e+01) ==> Suspected discontinuity encountered at r=1.67005479e+00 (|T^5| = 1.00155955e+00) ==> Suspected discontinuity encountered at r=1.68005479e+00 (|T^5| = 1.27093580e+00) ==> Suspected discontinuity encountered at r=1.69005479e+00 (|T^5| = 1.38054479e+00) ==> Suspected discontinuity encountered at r=1.70005479e+00 (|T^5| = 1.31027543e+00) ==> Suspected discontinuity encountered at r=1.71005479e+00 (|T^5| = 1.07948009e+00) ==> Suspected discontinuity encountered at r=1.77005479e+00 (|T^5| = 2.37860286e+00) ==> Suspected discontinuity encountered at r=1.78005479e+00 (|T^5| = 7.17553119e+00) ==> Suspected discontinuity encountered at r=1.79005479e+00 (|T^5| = 1.18541669e+01) ==> Suspected discontinuity encountered at r=1.80005479e+00 (|T^5| = 1.03140290e+01) ==> Suspected discontinuity encountered at r=1.81005479e+00 (|T^5| = 4.62866864e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30637345e+00 -1.32532063e+00 31 63 none Cutoff separation: 7.82561853e+00 -2.01073029e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.01073029e-10 yes 1st-Deriv 1.04994245e-09 yes 2nd-Deriv -5.60815524e-09 yes 3rd-Deriv 3.06404885e-08 yes C o n t i n u i t y Checking continuity for r = [1.15319,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNi.dat") ==> Suspected discontinuity encountered at r=1.29318673e+00 (|T^5| = 1.02097390e+00) ==> Suspected discontinuity encountered at r=1.30318673e+00 (|T^5| = 1.67895044e+00) ==> Suspected discontinuity encountered at r=1.31318673e+00 (|T^5| = 1.22283606e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNi.dat") ==> Suspected discontinuity encountered at r=1.27318673e+00 (|T^5| = 6.66602863e+00) ==> Suspected discontinuity encountered at r=1.28318673e+00 (|T^5| = 2.71627586e+01) ==> Suspected discontinuity encountered at r=1.29318673e+00 (|T^5| = 3.53893516e+01) ==> Suspected discontinuity encountered at r=1.30318673e+00 (|T^5| = 1.47277621e+01) ==> Suspected discontinuity encountered at r=1.31318673e+00 (|T^5| = 3.53868312e+00) ==> Suspected discontinuity encountered at r=1.32318673e+00 (|T^5| = 2.75539316e+00) ==> Suspected discontinuity encountered at r=1.35318673e+00 (|T^5| = 1.21601672e+00) ==> Suspected discontinuity encountered at r=1.36318673e+00 (|T^5| = 1.32919968e+00) ==> Suspected discontinuity encountered at r=1.37318673e+00 (|T^5| = 1.26991889e+00) ==> Suspected discontinuity encountered at r=1.38318673e+00 (|T^5| = 1.04914656e+00) ==> Suspected discontinuity encountered at r=1.43318673e+00 (|T^5| = 1.00281342e+00) ==> Suspected discontinuity encountered at r=1.44318673e+00 (|T^5| = 3.04442107e+00) ==> Suspected discontinuity encountered at r=1.45318673e+00 (|T^5| = 1.09387816e+01) ==> Suspected discontinuity encountered at r=1.46318673e+00 (|T^5| = 2.20077868e+01) ==> Suspected discontinuity encountered at r=1.47318673e+00 (|T^5| = 2.34904854e+01) ==> Suspected discontinuity encountered at r=1.48318673e+00 (|T^5| = 1.28815328e+01) ==> Suspected discontinuity encountered at r=1.49318673e+00 (|T^5| = 3.00297927e+00) ==> Suspected discontinuity encountered at r=1.53318673e+00 (|T^5| = 1.18906660e+00) ==> Suspected discontinuity encountered at r=1.54318673e+00 (|T^5| = 1.34986977e+00) ==> Suspected discontinuity encountered at r=1.55318673e+00 (|T^5| = 1.33582897e+00) ==> Suspected discontinuity encountered at r=1.56318673e+00 (|T^5| = 1.15279109e+00) ==> Suspected discontinuity encountered at r=1.62318673e+00 (|T^5| = 1.00380956e+00) ==> Suspected discontinuity encountered at r=1.63318673e+00 (|T^5| = 1.16942492e+00) ==> Suspected discontinuity encountered at r=1.64318673e+00 (|T^5| = 1.18407876e+00) ==> Suspected discontinuity encountered at r=1.65318673e+00 (|T^5| = 1.04684907e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63023441e+00 -1.02259231e+00 32 65 none Cutoff separation: 7.82561853e+00 -2.25240158e-07 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.25240158e-07 yes 1st-Deriv 1.21001931e-06 ** NO ** 2nd-Deriv -6.66871929e-06 ** NO ** 3rd-Deriv 3.76910993e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31512,7.82562] at 652 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPb.dat") ==> Suspected discontinuity encountered at r=1.33511720e+00 (|T^5| = 6.60468751e+01) ==> Suspected discontinuity encountered at r=1.49511720e+00 (|T^5| = 2.28710609e+00) ==> Suspected discontinuity encountered at r=1.50511720e+00 (|T^5| = 6.01660123e+00) ==> Suspected discontinuity encountered at r=1.51511720e+00 (|T^5| = 7.37443462e+00) ==> Suspected discontinuity encountered at r=1.52511720e+00 (|T^5| = 4.67426671e+00) ==> Suspected discontinuity encountered at r=1.53511720e+00 (|T^5| = 1.63652410e+00) ==> Suspected discontinuity encountered at r=1.57511720e+00 (|T^5| = 5.71764157e+00) ==> Suspected discontinuity encountered at r=1.58511720e+00 (|T^5| = 2.68011733e+01) ==> Suspected discontinuity encountered at r=1.59511720e+00 (|T^5| = 4.76310266e+01) ==> Suspected discontinuity encountered at r=1.60511720e+00 (|T^5| = 4.14776778e+01) ==> Suspected discontinuity encountered at r=1.61511720e+00 (|T^5| = 1.77761263e+01) ==> Suspected discontinuity encountered at r=1.62511720e+00 (|T^5| = 3.38971856e+00) ==> Suspected discontinuity encountered at r=1.74511720e+00 (|T^5| = 2.03058484e+00) ==> Suspected discontinuity encountered at r=1.75511720e+00 (|T^5| = 4.65627203e+00) ==> Suspected discontinuity encountered at r=1.76511720e+00 (|T^5| = 1.26676704e+00) ==> Suspected discontinuity encountered at r=1.77511720e+00 (|T^5| = 9.98382468e+00) ==> Suspected discontinuity encountered at r=1.78511720e+00 (|T^5| = 1.52293593e+01) ==> Suspected discontinuity encountered at r=1.79511720e+00 (|T^5| = 8.96127887e+00) ==> Suspected discontinuity encountered at r=1.80511720e+00 (|T^5| = 2.27384255e+00) ==> Suspected discontinuity encountered at r=7.79511720e+00 (|T^5| = 2.71456992e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46455723e+00 -1.05749189e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.03274229e-08 yes 2nd-Deriv 1.20258767e-07 yes 3rd-Deriv -2.72149816e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23228,7.82562] at 660 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPd.dat") ==> Suspected discontinuity encountered at r=1.35227862e+00 (|T^5| = 1.55141523e+00) ==> Suspected discontinuity encountered at r=1.36227862e+00 (|T^5| = 1.10610961e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPd.dat") ==> Suspected discontinuity encountered at r=1.25227862e+00 (|T^5| = 2.44967957e+01) ==> Suspected discontinuity encountered at r=1.32227862e+00 (|T^5| = 2.28444556e+00) ==> Suspected discontinuity encountered at r=1.34227862e+00 (|T^5| = 1.61106403e+01) ==> Suspected discontinuity encountered at r=1.35227862e+00 (|T^5| = 3.35657988e+01) ==> Suspected discontinuity encountered at r=1.36227862e+00 (|T^5| = 2.60421575e+01) ==> Suspected discontinuity encountered at r=1.37227862e+00 (|T^5| = 7.57067035e+00) ==> Suspected discontinuity encountered at r=1.39227862e+00 (|T^5| = 1.08254941e+00) ==> Suspected discontinuity encountered at r=1.40227862e+00 (|T^5| = 1.22768842e+00) ==> Suspected discontinuity encountered at r=1.41227862e+00 (|T^5| = 1.21775955e+00) ==> Suspected discontinuity encountered at r=1.42227862e+00 (|T^5| = 1.04888879e+00) ==> Suspected discontinuity encountered at r=1.48227862e+00 (|T^5| = 1.16692598e+00) ==> Suspected discontinuity encountered at r=1.49227862e+00 (|T^5| = 1.34656219e+00) ==> Suspected discontinuity encountered at r=1.50227862e+00 (|T^5| = 1.63677066e+00) ==> Suspected discontinuity encountered at r=1.51227862e+00 (|T^5| = 3.24345901e+00) ==> Suspected discontinuity encountered at r=1.52227862e+00 (|T^5| = 6.34066640e+00) ==> Suspected discontinuity encountered at r=1.53227862e+00 (|T^5| = 7.36563347e+00) ==> Suspected discontinuity encountered at r=1.54227862e+00 (|T^5| = 4.24593907e+00) ==> Suspected discontinuity encountered at r=1.57227862e+00 (|T^5| = 1.07525063e+00) ==> Suspected discontinuity encountered at r=1.58227862e+00 (|T^5| = 1.27113183e+00) ==> Suspected discontinuity encountered at r=1.59227862e+00 (|T^5| = 1.30546500e+00) ==> Suspected discontinuity encountered at r=1.60227862e+00 (|T^5| = 1.17081566e+00) ==> Suspected discontinuity encountered at r=1.67227862e+00 (|T^5| = 1.11163994e+00) ==> Suspected discontinuity encountered at r=1.68227862e+00 (|T^5| = 1.16631029e+00) ==> Suspected discontinuity encountered at r=1.69227862e+00 (|T^5| = 1.06967996e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61372768e+00 -7.86972775e-01 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.50875181e-10 yes 2nd-Deriv 3.31543422e-07 yes 3rd-Deriv -3.19411325e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30686,7.82562] at 652 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPt.dat") ==> Suspected discontinuity encountered at r=1.32686384e+00 (|T^5| = 1.01733938e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPt.dat") ==> Suspected discontinuity encountered at r=1.32686384e+00 (|T^5| = 1.98342492e+02) ==> Suspected discontinuity encountered at r=1.33686384e+00 (|T^5| = 1.03946707e+02) ==> Suspected discontinuity encountered at r=1.34686384e+00 (|T^5| = 2.18197142e+01) ==> Suspected discontinuity encountered at r=1.52686384e+00 (|T^5| = 3.92466885e+00) ==> Suspected discontinuity encountered at r=1.53686384e+00 (|T^5| = 7.46893594e+00) ==> Suspected discontinuity encountered at r=1.54686384e+00 (|T^5| = 7.15807197e+00) ==> Suspected discontinuity encountered at r=1.55686384e+00 (|T^5| = 3.50030445e+00) ==> Suspected discontinuity encountered at r=1.66686384e+00 (|T^5| = 4.58572737e+00) ==> Suspected discontinuity encountered at r=1.67686384e+00 (|T^5| = 1.89979415e+01) ==> Suspected discontinuity encountered at r=1.68686384e+00 (|T^5| = 2.72382659e+01) ==> Suspected discontinuity encountered at r=1.69686384e+00 (|T^5| = 1.57713053e+01) ==> Suspected discontinuity encountered at r=1.70686384e+00 (|T^5| = 1.92586861e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48248678e+00 -1.95883411e+00 32 64 none Cutoff separation: 7.82561853e+00 -2.74856209e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.74856209e-10 yes 1st-Deriv 1.42318265e-09 yes 2nd-Deriv -7.54556325e-09 yes 3rd-Deriv 4.09566400e-08 yes C o n t i n u i t y Checking continuity for r = [1.24124,7.82562] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTa.dat") ==> Suspected discontinuity encountered at r=1.78124339e+00 (|T^5| = 1.18488646e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTa.dat") ==> Suspected discontinuity encountered at r=1.44124339e+00 (|T^5| = 1.27690104e+00) ==> Suspected discontinuity encountered at r=1.45124339e+00 (|T^5| = 1.41763247e+00) ==> Suspected discontinuity encountered at r=1.46124339e+00 (|T^5| = 1.37697294e+00) ==> Suspected discontinuity encountered at r=1.47124339e+00 (|T^5| = 1.15791485e+00) ==> Suspected discontinuity encountered at r=1.52124339e+00 (|T^5| = 1.03282058e+00) ==> Suspected discontinuity encountered at r=1.53124339e+00 (|T^5| = 1.37261893e+00) ==> Suspected discontinuity encountered at r=1.54124339e+00 (|T^5| = 1.55255404e+00) ==> Suspected discontinuity encountered at r=1.55124339e+00 (|T^5| = 1.53194020e+00) ==> Suspected discontinuity encountered at r=1.56124339e+00 (|T^5| = 1.31625501e+00) ==> Suspected discontinuity encountered at r=1.62124339e+00 (|T^5| = 1.28010861e+00) ==> Suspected discontinuity encountered at r=1.63124339e+00 (|T^5| = 1.47874325e+00) ==> Suspected discontinuity encountered at r=1.64124339e+00 (|T^5| = 1.48868299e+00) ==> Suspected discontinuity encountered at r=1.65124339e+00 (|T^5| = 1.30990281e+00) ==> Suspected discontinuity encountered at r=1.71124339e+00 (|T^5| = 1.10272714e+00) ==> Suspected discontinuity encountered at r=1.72124339e+00 (|T^5| = 1.30883367e+00) ==> Suspected discontinuity encountered at r=1.73124339e+00 (|T^5| = 1.34718388e+00) ==> Suspected discontinuity encountered at r=1.74124339e+00 (|T^5| = 1.21238788e+00) ==> Suspected discontinuity encountered at r=1.76124339e+00 (|T^5| = 7.20716671e+01) ==> Suspected discontinuity encountered at r=1.77124339e+00 (|T^5| = 3.69323558e+02) ==> Suspected discontinuity encountered at r=1.78124339e+00 (|T^5| = 7.52317281e+02) ==> Suspected discontinuity encountered at r=1.79124339e+00 (|T^5| = 7.66393105e+02) ==> Suspected discontinuity encountered at r=1.80124339e+00 (|T^5| = 3.90979356e+02) ==> Suspected discontinuity encountered at r=1.81124339e+00 (|T^5| = 8.06241299e+01) ==> Suspected discontinuity encountered at r=1.82124339e+00 (|T^5| = 1.16376152e+00) ==> Suspected discontinuity encountered at r=1.83124339e+00 (|T^5| = 1.07343683e+00) ==> Suspected discontinuity encountered at r=1.96124339e+00 (|T^5| = 5.43182079e+00) ==> Suspected discontinuity encountered at r=1.97124339e+00 (|T^5| = 1.21756426e+01) ==> Suspected discontinuity encountered at r=1.98124339e+00 (|T^5| = 1.35501405e+01) ==> Suspected discontinuity encountered at r=1.99124339e+00 (|T^5| = 7.81349527e+00) ==> Suspected discontinuity encountered at r=2.00124339e+00 (|T^5| = 2.33413112e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46856115e+00 -1.49044057e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -1.08243506e-07 yes 2nd-Deriv 3.33295605e-06 ** NO ** 3rd-Deriv -1.23888158e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23428,7.82562] at 660 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTi.dat") ==> Suspected discontinuity encountered at r=1.40428057e+00 (|T^5| = 1.01768738e+00) ==> Suspected discontinuity encountered at r=1.48428057e+00 (|T^5| = 1.11584803e+00) ==> Suspected discontinuity encountered at r=1.49428057e+00 (|T^5| = 1.25194990e+00) ==> Suspected discontinuity encountered at r=1.50428057e+00 (|T^5| = 1.22756974e+00) ==> Suspected discontinuity encountered at r=1.51428057e+00 (|T^5| = 1.04766654e+00) ==> Suspected discontinuity encountered at r=1.52428057e+00 (|T^5| = 5.68080648e+01) ==> Suspected discontinuity encountered at r=1.53428057e+00 (|T^5| = 2.87226744e+02) ==> Suspected discontinuity encountered at r=1.54428057e+00 (|T^5| = 5.87382713e+02) ==> Suspected discontinuity encountered at r=1.55428057e+00 (|T^5| = 6.01330649e+02) ==> Suspected discontinuity encountered at r=1.56428057e+00 (|T^5| = 3.07597082e+02) ==> Suspected discontinuity encountered at r=1.57428057e+00 (|T^5| = 6.21641981e+01) ==> Suspected discontinuity encountered at r=1.58428057e+00 (|T^5| = 1.25378148e+00) ==> Suspected discontinuity encountered at r=1.59428057e+00 (|T^5| = 1.25389435e+00) ==> Suspected discontinuity encountered at r=1.60428057e+00 (|T^5| = 1.09316272e+00) ==> Suspected discontinuity encountered at r=1.67428057e+00 (|T^5| = 1.13874774e+00) ==> Suspected discontinuity encountered at r=1.68428057e+00 (|T^5| = 1.16226528e+00) ==> Suspected discontinuity encountered at r=1.69428057e+00 (|T^5| = 1.03704282e+00) ==> Suspected discontinuity encountered at r=1.71428057e+00 (|T^5| = 2.72655094e+00) ==> Suspected discontinuity encountered at r=1.72428057e+00 (|T^5| = 1.19201139e+01) ==> Suspected discontinuity encountered at r=1.73428057e+00 (|T^5| = 2.44966330e+01) ==> Suspected discontinuity encountered at r=1.74428057e+00 (|T^5| = 2.53599043e+01) ==> Suspected discontinuity encountered at r=1.75428057e+00 (|T^5| = 1.27670558e+01) ==> Suspected discontinuity encountered at r=1.76428057e+00 (|T^5| = 1.87162355e+00) ==> Suspected discontinuity encountered at r=1.77428057e+00 (|T^5| = 1.01763917e+00) ==> Suspected discontinuity encountered at r=7.79428057e+00 (|T^5| = 2.75943000e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48128783e+00 -1.93583569e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.17258545e-08 yes 2nd-Deriv 1.36594882e-07 yes 3rd-Deriv -3.07265565e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24064,7.82562] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgW.dat") ==> Suspected discontinuity encountered at r=1.82064392e+00 (|T^5| = 1.02936367e+00) ==> Suspected discontinuity encountered at r=1.83064392e+00 (|T^5| = 1.62935336e+00) ==> Suspected discontinuity encountered at r=1.84064392e+00 (|T^5| = 1.16353467e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgW.dat") ==> Suspected discontinuity encountered at r=1.28064392e+00 (|T^5| = 1.19270887e+00) ==> Suspected discontinuity encountered at r=1.29064392e+00 (|T^5| = 1.46414982e+00) ==> Suspected discontinuity encountered at r=1.30064392e+00 (|T^5| = 1.57105859e+00) ==> Suspected discontinuity encountered at r=1.31064392e+00 (|T^5| = 1.45981113e+00) ==> Suspected discontinuity encountered at r=1.32064392e+00 (|T^5| = 1.13848472e+00) ==> Suspected discontinuity encountered at r=1.36064392e+00 (|T^5| = 1.35611970e+00) ==> Suspected discontinuity encountered at r=1.37064392e+00 (|T^5| = 1.96929100e+00) ==> Suspected discontinuity encountered at r=1.38064392e+00 (|T^5| = 2.38964223e+00) ==> Suspected discontinuity encountered at r=1.39064392e+00 (|T^5| = 2.52538669e+00) ==> Suspected discontinuity encountered at r=1.40064392e+00 (|T^5| = 2.33492623e+00) ==> Suspected discontinuity encountered at r=1.41064392e+00 (|T^5| = 1.85101048e+00) ==> Suspected discontinuity encountered at r=1.42064392e+00 (|T^5| = 1.15191154e+00) ==> Suspected discontinuity encountered at r=1.45064392e+00 (|T^5| = 1.35625113e+00) ==> Suspected discontinuity encountered at r=1.46064392e+00 (|T^5| = 2.07837849e+00) ==> Suspected discontinuity encountered at r=1.47064392e+00 (|T^5| = 2.58230206e+00) ==> Suspected discontinuity encountered at r=1.48064392e+00 (|T^5| = 2.77131001e+00) ==> Suspected discontinuity encountered at r=1.49064392e+00 (|T^5| = 2.59986738e+00) ==> Suspected discontinuity encountered at r=1.50064392e+00 (|T^5| = 2.10883992e+00) ==> Suspected discontinuity encountered at r=1.51064392e+00 (|T^5| = 1.39237460e+00) ==> Suspected discontinuity encountered at r=1.54064392e+00 (|T^5| = 1.15366886e+00) ==> Suspected discontinuity encountered at r=1.55064392e+00 (|T^5| = 1.88297548e+00) ==> Suspected discontinuity encountered at r=1.56064392e+00 (|T^5| = 2.40490600e+00) ==> Suspected discontinuity encountered at r=1.57064392e+00 (|T^5| = 2.63412223e+00) ==> Suspected discontinuity encountered at r=1.58064392e+00 (|T^5| = 2.52435177e+00) ==> Suspected discontinuity encountered at r=1.59064392e+00 (|T^5| = 2.10351831e+00) ==> Suspected discontinuity encountered at r=1.60064392e+00 (|T^5| = 1.45612575e+00) ==> Suspected discontinuity encountered at r=1.64064392e+00 (|T^5| = 1.56284208e+00) ==> Suspected discontinuity encountered at r=1.65064392e+00 (|T^5| = 2.06999745e+00) ==> Suspected discontinuity encountered at r=1.66064392e+00 (|T^5| = 2.32597255e+00) ==> Suspected discontinuity encountered at r=1.67064392e+00 (|T^5| = 2.27883845e+00) ==> Suspected discontinuity encountered at r=1.68064392e+00 (|T^5| = 1.94429856e+00) ==> Suspected discontinuity encountered at r=1.69064392e+00 (|T^5| = 1.39768902e+00) ==> Suspected discontinuity encountered at r=1.73064392e+00 (|T^5| = 1.23327441e+00) ==> Suspected discontinuity encountered at r=1.74064392e+00 (|T^5| = 1.69597884e+00) ==> Suspected discontinuity encountered at r=1.75064392e+00 (|T^5| = 1.95461355e+00) ==> Suspected discontinuity encountered at r=1.76064392e+00 (|T^5| = 1.96012702e+00) ==> Suspected discontinuity encountered at r=1.77064392e+00 (|T^5| = 1.71645449e+00) ==> Suspected discontinuity encountered at r=1.78064392e+00 (|T^5| = 1.28043449e+00) ==> Suspected discontinuity encountered at r=1.81064392e+00 (|T^5| = 1.02692837e+01) ==> Suspected discontinuity encountered at r=1.82064392e+00 (|T^5| = 3.83506931e+01) ==> Suspected discontinuity encountered at r=1.83064392e+00 (|T^5| = 5.73683050e+01) ==> Suspected discontinuity encountered at r=1.84064392e+00 (|T^5| = 3.93881641e+01) ==> Suspected discontinuity encountered at r=1.85064392e+00 (|T^5| = 1.12524196e+01) ==> Suspected discontinuity encountered at r=1.86064392e+00 (|T^5| = 1.46409985e+00) ==> Suspected discontinuity encountered at r=1.87064392e+00 (|T^5| = 1.12831898e+00) ==> Suspected discontinuity encountered at r=1.92064392e+00 (|T^5| = 1.03035905e+00) ==> Suspected discontinuity encountered at r=1.93064392e+00 (|T^5| = 1.25784573e+00) ==> Suspected discontinuity encountered at r=1.94064392e+00 (|T^5| = 1.32276844e+00) ==> Suspected discontinuity encountered at r=1.95064392e+00 (|T^5| = 1.21583123e+00) ==> Suspected discontinuity encountered at r=1.98064392e+00 (|T^5| = 1.39524916e+00) ==> Suspected discontinuity encountered at r=1.99064392e+00 (|T^5| = 7.63810902e+00) ==> Suspected discontinuity encountered at r=2.00064392e+00 (|T^5| = 1.40738421e+01) ==> Suspected discontinuity encountered at r=2.01064392e+00 (|T^5| = 1.28890275e+01) ==> Suspected discontinuity encountered at r=2.02064392e+00 (|T^5| = 6.25651450e+00) ==> Suspected discontinuity encountered at r=2.03064392e+00 (|T^5| = 1.94098330e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57346473e+00 -1.81996361e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.64306052e-05 ** NO ** 2nd-Deriv 2.14996375e-04 ** NO ** 3rd-Deriv 7.92462181e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28673,7.82562] at 654 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgZr.dat") ==> Suspected discontinuity encountered at r=1.77673236e+00 (|T^5| = 1.19599379e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgZr.dat") ==> Suspected discontinuity encountered at r=1.74673236e+00 (|T^5| = 1.05579143e+00) ==> Suspected discontinuity encountered at r=1.75673236e+00 (|T^5| = 4.28562270e+01) ==> Suspected discontinuity encountered at r=1.76673236e+00 (|T^5| = 2.24521166e+02) ==> Suspected discontinuity encountered at r=1.77673236e+00 (|T^5| = 4.60837174e+02) ==> Suspected discontinuity encountered at r=1.78673236e+00 (|T^5| = 4.71682269e+02) ==> Suspected discontinuity encountered at r=1.79673236e+00 (|T^5| = 2.41340731e+02) ==> Suspected discontinuity encountered at r=1.80673236e+00 (|T^5| = 4.96146625e+01) ==> Suspected discontinuity encountered at r=1.96673236e+00 (|T^5| = 1.05454796e+00) ==> Suspected discontinuity encountered at r=1.97673236e+00 (|T^5| = 7.20316733e+00) ==> Suspected discontinuity encountered at r=1.98673236e+00 (|T^5| = 1.55353851e+01) ==> Suspected discontinuity encountered at r=1.99673236e+00 (|T^5| = 1.65635207e+01) ==> Suspected discontinuity encountered at r=2.00673236e+00 (|T^5| = 9.02376383e+00) ==> Suspected discontinuity encountered at r=2.01673236e+00 (|T^5| = 2.36825465e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25338821e+00 -1.74263768e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.33624345e-08 yes 2nd-Deriv 9.55771348e-07 yes 3rd-Deriv -1.66603866e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12669,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAu.dat") ==> Suspected discontinuity encountered at r=1.30669411e+00 (|T^5| = 1.46855194e+00) ==> Suspected discontinuity encountered at r=1.31669411e+00 (|T^5| = 6.11897962e+00) ==> Suspected discontinuity encountered at r=1.32669411e+00 (|T^5| = 9.56678421e+00) ==> Suspected discontinuity encountered at r=1.33669411e+00 (|T^5| = 6.65188010e+00) ==> Suspected discontinuity encountered at r=1.34669411e+00 (|T^5| = 1.73526845e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAu.dat") ==> Suspected discontinuity encountered at r=1.18669411e+00 (|T^5| = 1.00883884e+00) ==> Suspected discontinuity encountered at r=1.19669411e+00 (|T^5| = 1.13869682e+00) ==> Suspected discontinuity encountered at r=1.20669411e+00 (|T^5| = 1.11095227e+00) ==> Suspected discontinuity encountered at r=1.30669411e+00 (|T^5| = 2.27330197e+01) ==> Suspected discontinuity encountered at r=1.31669411e+00 (|T^5| = 9.17595224e+01) ==> Suspected discontinuity encountered at r=1.32669411e+00 (|T^5| = 1.34948104e+02) ==> Suspected discontinuity encountered at r=1.33669411e+00 (|T^5| = 8.38862959e+01) ==> Suspected discontinuity encountered at r=1.34669411e+00 (|T^5| = 1.52051074e+01) ==> Suspected discontinuity encountered at r=1.35669411e+00 (|T^5| = 2.54214788e+00) ==> Suspected discontinuity encountered at r=1.47669411e+00 (|T^5| = 2.05010107e+01) ==> Suspected discontinuity encountered at r=1.48669411e+00 (|T^5| = 1.00469243e+02) ==> Suspected discontinuity encountered at r=1.49669411e+00 (|T^5| = 1.97931930e+02) ==> Suspected discontinuity encountered at r=1.50669411e+00 (|T^5| = 1.94926133e+02) ==> Suspected discontinuity encountered at r=1.51669411e+00 (|T^5| = 9.58913028e+01) ==> Suspected discontinuity encountered at r=1.52669411e+00 (|T^5| = 1.88105286e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.17728828e+00 -1.52664294e+00 31 63 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.61607135e-08 yes 2nd-Deriv 7.90222697e-07 yes 3rd-Deriv -1.47159977e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08864,7.82562] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCo.dat") ==> Suspected discontinuity encountered at r=1.13864414e+00 (|T^5| = 1.66738510e+00) ==> Suspected discontinuity encountered at r=1.14864414e+00 (|T^5| = 6.95804300e+00) ==> Suspected discontinuity encountered at r=1.15864414e+00 (|T^5| = 1.09024480e+01) ==> Suspected discontinuity encountered at r=1.16864414e+00 (|T^5| = 7.60425151e+00) ==> Suspected discontinuity encountered at r=1.17864414e+00 (|T^5| = 1.99669135e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCo.dat") ==> Suspected discontinuity encountered at r=1.10864414e+00 (|T^5| = 1.80573837e+00) ==> Suspected discontinuity encountered at r=1.11864414e+00 (|T^5| = 1.73579238e+00) ==> Suspected discontinuity encountered at r=1.12864414e+00 (|T^5| = 1.46000903e+00) ==> Suspected discontinuity encountered at r=1.13864414e+00 (|T^5| = 2.20062391e+01) ==> Suspected discontinuity encountered at r=1.14864414e+00 (|T^5| = 8.73174262e+01) ==> Suspected discontinuity encountered at r=1.15864414e+00 (|T^5| = 1.18375210e+02) ==> Suspected discontinuity encountered at r=1.16864414e+00 (|T^5| = 5.87441734e+01) ==> Suspected discontinuity encountered at r=1.17864414e+00 (|T^5| = 1.69263189e+00) ==> Suspected discontinuity encountered at r=1.18864414e+00 (|T^5| = 6.34671728e+00) ==> Suspected discontinuity encountered at r=1.29864414e+00 (|T^5| = 2.12688022e+01) ==> Suspected discontinuity encountered at r=1.30864414e+00 (|T^5| = 1.03816518e+02) ==> Suspected discontinuity encountered at r=1.31864414e+00 (|T^5| = 2.04029504e+02) ==> Suspected discontinuity encountered at r=1.32864414e+00 (|T^5| = 2.00425906e+02) ==> Suspected discontinuity encountered at r=1.33864414e+00 (|T^5| = 9.83419483e+01) ==> Suspected discontinuity encountered at r=1.34864414e+00 (|T^5| = 1.92932479e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22834758e+00 -1.29715082e+00 31 63 none Cutoff separation: 7.82561852e+00 -1.75404658e-09 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.75404658e-09 yes 1st-Deriv 8.37110508e-09 yes 2nd-Deriv -4.10498805e-08 yes 3rd-Deriv 2.06789299e-07 yes C o n t i n u i t y Checking continuity for r = [1.11417,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCu.dat") ==> Suspected discontinuity encountered at r=1.13417379e+00 (|T^5| = 2.98358018e+02) ==> Suspected discontinuity encountered at r=1.14417379e+00 (|T^5| = 1.51187860e+02) ==> Suspected discontinuity encountered at r=1.15417379e+00 (|T^5| = 3.13080767e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14039072e+00 -1.90259259e+00 31 62 none Cutoff separation: 7.82561853e+00 -2.33598030e-09 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.33598030e-09 yes 1st-Deriv 1.11458951e-08 yes 2nd-Deriv -5.46449299e-08 yes 3rd-Deriv 2.75219364e-07 yes C o n t i n u i t y Checking continuity for r = [1.07020,7.82562] at 676 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlFe.dat") ==> Suspected discontinuity encountered at r=1.26019536e+00 (|T^5| = 2.11947619e+00) ==> Suspected discontinuity encountered at r=1.27019536e+00 (|T^5| = 8.89613601e+00) ==> Suspected discontinuity encountered at r=1.28019536e+00 (|T^5| = 1.40126550e+01) ==> Suspected discontinuity encountered at r=1.29019536e+00 (|T^5| = 9.81619136e+00) ==> Suspected discontinuity encountered at r=1.30019536e+00 (|T^5| = 2.57801230e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlFe.dat") ==> Suspected discontinuity encountered at r=1.12019536e+00 (|T^5| = 1.27955893e+00) ==> Suspected discontinuity encountered at r=1.13019536e+00 (|T^5| = 1.36902057e+00) ==> Suspected discontinuity encountered at r=1.14019536e+00 (|T^5| = 1.26793336e+00) ==> Suspected discontinuity encountered at r=1.15019536e+00 (|T^5| = 1.02816532e+00) ==> Suspected discontinuity encountered at r=1.26019536e+00 (|T^5| = 4.90980176e+01) ==> Suspected discontinuity encountered at r=1.27019536e+00 (|T^5| = 2.05872812e+02) ==> Suspected discontinuity encountered at r=1.28019536e+00 (|T^5| = 3.28003124e+02) ==> Suspected discontinuity encountered at r=1.29019536e+00 (|T^5| = 2.39615394e+02) ==> Suspected discontinuity encountered at r=1.30019536e+00 (|T^5| = 7.29812424e+01) ==> Suspected discontinuity encountered at r=1.31019536e+00 (|T^5| = 4.40184069e+00) ==> Suspected discontinuity encountered at r=1.40019536e+00 (|T^5| = 2.65004118e+01) ==> Suspected discontinuity encountered at r=1.41019536e+00 (|T^5| = 1.32389111e+02) ==> Suspected discontinuity encountered at r=1.42019536e+00 (|T^5| = 2.68985797e+02) ==> Suspected discontinuity encountered at r=1.43019536e+00 (|T^5| = 2.74090748e+02) ==> Suspected discontinuity encountered at r=1.44019536e+00 (|T^5| = 1.39900425e+02) ==> Suspected discontinuity encountered at r=1.45019536e+00 (|T^5| = 2.86197154e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62709171e+00 -8.85533809e-01 32 64 none Cutoff separation: 7.82561853e+00 -6.43224898e-08 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -6.43224898e-08 yes 1st-Deriv 3.84537426e-07 yes 2nd-Deriv -2.36101546e-06 ** NO ** 3rd-Deriv 1.48771689e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31355,7.82562] at 652 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMg.dat") ==> Suspected discontinuity encountered at r=1.39354585e+00 (|T^5| = 1.17605752e+00) ==> Suspected discontinuity encountered at r=1.40354585e+00 (|T^5| = 5.12436962e+00) ==> Suspected discontinuity encountered at r=1.41354585e+00 (|T^5| = 7.90328326e+00) ==> Suspected discontinuity encountered at r=1.42354585e+00 (|T^5| = 4.91614323e+00) ==> Suspected discontinuity encountered at r=1.66354585e+00 (|T^5| = 5.53752864e+00) ==> Suspected discontinuity encountered at r=1.67354585e+00 (|T^5| = 1.14145261e+01) ==> Suspected discontinuity encountered at r=1.68354585e+00 (|T^5| = 1.05068616e+01) ==> Suspected discontinuity encountered at r=1.69354585e+00 (|T^5| = 4.81818246e+00) ==> Suspected discontinuity encountered at r=1.70354585e+00 (|T^5| = 1.16294374e+00) ==> Suspected discontinuity encountered at r=4.99354585e+00 (|T^5| = 1.01747992e+00) ==> Suspected discontinuity encountered at r=5.00354585e+00 (|T^5| = 1.07287319e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28757269e+00 -2.14797488e+00 31 63 none Cutoff separation: 7.82561853e+00 -2.42029697e-09 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.42029697e-09 yes 1st-Deriv 1.15475411e-08 yes 2nd-Deriv -5.66106429e-08 yes 3rd-Deriv 2.85095019e-07 yes C o n t i n u i t y Checking continuity for r = [1.14379,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMo.dat") ==> Suspected discontinuity encountered at r=1.40378635e+00 (|T^5| = 4.57284691e+00) ==> Suspected discontinuity encountered at r=1.41378635e+00 (|T^5| = 7.37802724e+00) ==> Suspected discontinuity encountered at r=1.42378635e+00 (|T^5| = 5.20528385e+00) ==> Suspected discontinuity encountered at r=1.43378635e+00 (|T^5| = 1.36911563e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMo.dat") ==> Suspected discontinuity encountered at r=1.16378635e+00 (|T^5| = 1.83540617e+00) ==> Suspected discontinuity encountered at r=1.17378635e+00 (|T^5| = 1.42281982e+00) ==> Suspected discontinuity encountered at r=1.24378635e+00 (|T^5| = 1.03342988e+00) ==> Suspected discontinuity encountered at r=1.38378635e+00 (|T^5| = 1.26949344e+02) ==> Suspected discontinuity encountered at r=1.39378635e+00 (|T^5| = 6.55145248e+02) ==> Suspected discontinuity encountered at r=1.40378635e+00 (|T^5| = 1.35230267e+03) ==> Suspected discontinuity encountered at r=1.41378635e+00 (|T^5| = 1.39606296e+03) ==> Suspected discontinuity encountered at r=1.42378635e+00 (|T^5| = 7.20871419e+02) ==> Suspected discontinuity encountered at r=1.43378635e+00 (|T^5| = 1.48977756e+02) ==> Suspected discontinuity encountered at r=1.57378635e+00 (|T^5| = 1.23610955e+00) ==> Suspected discontinuity encountered at r=1.58378635e+00 (|T^5| = 4.93871885e+00) ==> Suspected discontinuity encountered at r=1.59378635e+00 (|T^5| = 7.56017851e+00) ==> Suspected discontinuity encountered at r=1.60378635e+00 (|T^5| = 5.22839709e+00) ==> Suspected discontinuity encountered at r=1.61378635e+00 (|T^5| = 1.48290045e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14998251e+00 -1.64862539e+00 31 63 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.22154354e-08 yes 2nd-Deriv 8.57654793e-07 yes 3rd-Deriv -1.62725988e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07499,7.82562] at 676 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNi.dat") ==> Suspected discontinuity encountered at r=1.09499126e+00 (|T^5| = 1.50620904e+00) ==> Suspected discontinuity encountered at r=1.10499126e+00 (|T^5| = 6.28494679e+00) ==> Suspected discontinuity encountered at r=1.11499126e+00 (|T^5| = 9.83900834e+00) ==> Suspected discontinuity encountered at r=1.12499126e+00 (|T^5| = 6.85107922e+00) ==> Suspected discontinuity encountered at r=1.13499126e+00 (|T^5| = 1.79118667e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNi.dat") ==> Suspected discontinuity encountered at r=1.09499126e+00 (|T^5| = 2.51705559e+01) ==> Suspected discontinuity encountered at r=1.10499126e+00 (|T^5| = 1.08964392e+02) ==> Suspected discontinuity encountered at r=1.11499126e+00 (|T^5| = 1.68443683e+02) ==> Suspected discontinuity encountered at r=1.12499126e+00 (|T^5| = 1.14892953e+02) ==> Suspected discontinuity encountered at r=1.13499126e+00 (|T^5| = 2.91407835e+01) ==> Suspected discontinuity encountered at r=1.25499126e+00 (|T^5| = 3.18037154e+00) ==> Suspected discontinuity encountered at r=1.26499126e+00 (|T^5| = 1.82236621e+01) ==> Suspected discontinuity encountered at r=1.27499126e+00 (|T^5| = 3.98980777e+01) ==> Suspected discontinuity encountered at r=1.28499126e+00 (|T^5| = 4.32577463e+01) ==> Suspected discontinuity encountered at r=1.29499126e+00 (|T^5| = 2.32810683e+01) ==> Suspected discontinuity encountered at r=1.30499126e+00 (|T^5| = 4.88112524e+00) ==> Suspected discontinuity encountered at r=4.99499126e+00 (|T^5| = 1.47841868e+00) ==> Suspected discontinuity encountered at r=5.00499126e+00 (|T^5| = 1.48269398e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54076587e+00 -1.19203177e+00 32 64 none Cutoff separation: 7.82561853e+00 -2.34473415e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.34473415e-07 yes 1st-Deriv 1.25820136e-06 ** NO ** 2nd-Deriv -6.92743714e-06 ** NO ** 3rd-Deriv 3.91197877e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27038,7.82562] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPb.dat") ==> Suspected discontinuity encountered at r=1.29038293e+00 (|T^5| = 1.72871416e+02) ==> Suspected discontinuity encountered at r=1.30038293e+00 (|T^5| = 8.60771844e+01) ==> Suspected discontinuity encountered at r=1.31038293e+00 (|T^5| = 1.63866859e+01) ==> Suspected discontinuity encountered at r=1.51038293e+00 (|T^5| = 3.28172328e+00) ==> Suspected discontinuity encountered at r=1.52038293e+00 (|T^5| = 7.48877872e+00) ==> Suspected discontinuity encountered at r=1.53038293e+00 (|T^5| = 9.49586849e+00) ==> Suspected discontinuity encountered at r=1.54038293e+00 (|T^5| = 6.81721134e+00) ==> Suspected discontinuity encountered at r=1.55038293e+00 (|T^5| = 2.41635300e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32695726e+00 -1.30751769e+00 32 65 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.64740348e-10 yes 2nd-Deriv 8.04521613e-07 yes 3rd-Deriv -1.09575263e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16348,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPd.dat") ==> Suspected discontinuity encountered at r=1.18347863e+00 (|T^5| = 1.19217929e+00) ==> Suspected discontinuity encountered at r=1.30347863e+00 (|T^5| = 5.99447316e+00) ==> Suspected discontinuity encountered at r=1.31347863e+00 (|T^5| = 2.82547322e+01) ==> Suspected discontinuity encountered at r=1.32347863e+00 (|T^5| = 5.38575278e+01) ==> Suspected discontinuity encountered at r=1.33347863e+00 (|T^5| = 5.10544296e+01) ==> Suspected discontinuity encountered at r=1.34347863e+00 (|T^5| = 2.39424706e+01) ==> Suspected discontinuity encountered at r=1.35347863e+00 (|T^5| = 4.28306168e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38621662e+00 -1.03710809e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.04661039e-09 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -1.04661039e-09 yes 1st-Deriv 5.06815086e-09 yes 2nd-Deriv -2.51950109e-08 yes 3rd-Deriv 1.28552650e-07 yes C o n t i n u i t y Checking continuity for r = [1.19311,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPt.dat") ==> Suspected discontinuity encountered at r=1.27310831e+00 (|T^5| = 4.67118195e+00) ==> Suspected discontinuity encountered at r=1.28310831e+00 (|T^5| = 2.49832136e+01) ==> Suspected discontinuity encountered at r=1.29310831e+00 (|T^5| = 4.82166770e+01) ==> Suspected discontinuity encountered at r=1.30310831e+00 (|T^5| = 4.51147213e+01) ==> Suspected discontinuity encountered at r=1.31310831e+00 (|T^5| = 1.99903699e+01) ==> Suspected discontinuity encountered at r=1.32310831e+00 (|T^5| = 2.77520872e+00) ==> Suspected discontinuity encountered at r=1.39310831e+00 (|T^5| = 4.31705797e+00) ==> Suspected discontinuity encountered at r=1.40310831e+00 (|T^5| = 1.27520370e+01) ==> Suspected discontinuity encountered at r=1.41310831e+00 (|T^5| = 1.67239445e+01) ==> Suspected discontinuity encountered at r=1.42310831e+00 (|T^5| = 9.92546545e+00) ==> Suspected discontinuity encountered at r=1.43310831e+00 (|T^5| = 1.85497932e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32082952e+00 -2.49979775e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09644799e-09 yes 2nd-Deriv 1.14342042e-06 ** NO ** 3rd-Deriv -1.51760052e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16041,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTa.dat") ==> Suspected discontinuity encountered at r=1.55041476e+00 (|T^5| = 1.23582023e+00) ==> Suspected discontinuity encountered at r=1.56041476e+00 (|T^5| = 5.12094112e+00) ==> Suspected discontinuity encountered at r=1.57041476e+00 (|T^5| = 7.95568750e+00) ==> Suspected discontinuity encountered at r=1.58041476e+00 (|T^5| = 5.48665063e+00) ==> Suspected discontinuity encountered at r=1.59041476e+00 (|T^5| = 1.40983546e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTa.dat") ==> Suspected discontinuity encountered at r=1.20041476e+00 (|T^5| = 1.33296569e+00) ==> Suspected discontinuity encountered at r=1.21041476e+00 (|T^5| = 1.49596964e+00) ==> Suspected discontinuity encountered at r=1.22041476e+00 (|T^5| = 1.45584348e+00) ==> Suspected discontinuity encountered at r=1.23041476e+00 (|T^5| = 1.23716244e+00) ==> Suspected discontinuity encountered at r=1.55041476e+00 (|T^5| = 6.17389727e+01) ==> Suspected discontinuity encountered at r=1.56041476e+00 (|T^5| = 2.91302981e+02) ==> Suspected discontinuity encountered at r=1.57041476e+00 (|T^5| = 5.46023182e+02) ==> Suspected discontinuity encountered at r=1.58041476e+00 (|T^5| = 5.07860304e+02) ==> Suspected discontinuity encountered at r=1.59041476e+00 (|T^5| = 2.33985851e+02) ==> Suspected discontinuity encountered at r=1.60041476e+00 (|T^5| = 4.25448039e+01) ==> Suspected discontinuity encountered at r=1.74041476e+00 (|T^5| = 2.39417075e+01) ==> Suspected discontinuity encountered at r=1.75041476e+00 (|T^5| = 1.20172321e+02) ==> Suspected discontinuity encountered at r=1.76041476e+00 (|T^5| = 2.42264672e+02) ==> Suspected discontinuity encountered at r=1.77041476e+00 (|T^5| = 2.44463094e+02) ==> Suspected discontinuity encountered at r=1.78041476e+00 (|T^5| = 1.23479519e+02) ==> Suspected discontinuity encountered at r=1.79041476e+00 (|T^5| = 2.50618675e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31390708e+00 -1.87385006e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.77552085e-07 yes 2nd-Deriv 4.23857073e-06 ** NO ** 3rd-Deriv -1.07057556e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15695,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTi.dat") ==> Suspected discontinuity encountered at r=1.31695354e+00 (|T^5| = 1.32477460e+00) ==> Suspected discontinuity encountered at r=1.32695354e+00 (|T^5| = 5.54062317e+00) ==> Suspected discontinuity encountered at r=1.33695354e+00 (|T^5| = 8.73828638e+00) ==> Suspected discontinuity encountered at r=1.34695354e+00 (|T^5| = 6.20708248e+00) ==> Suspected discontinuity encountered at r=1.35695354e+00 (|T^5| = 1.73603841e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTi.dat") ==> Suspected discontinuity encountered at r=1.17695354e+00 (|T^5| = 1.36710143e+00) ==> Suspected discontinuity encountered at r=1.18695354e+00 (|T^5| = 1.50324735e+00) ==> Suspected discontinuity encountered at r=1.19695354e+00 (|T^5| = 1.43842457e+00) ==> Suspected discontinuity encountered at r=1.20695354e+00 (|T^5| = 1.20213910e+00) ==> Suspected discontinuity encountered at r=1.31695354e+00 (|T^5| = 7.51194569e+01) ==> Suspected discontinuity encountered at r=1.32695354e+00 (|T^5| = 3.94966251e+02) ==> Suspected discontinuity encountered at r=1.33695354e+00 (|T^5| = 8.27862544e+02) ==> Suspected discontinuity encountered at r=1.34695354e+00 (|T^5| = 8.67197732e+02) ==> Suspected discontinuity encountered at r=1.35695354e+00 (|T^5| = 4.54189707e+02) ==> Suspected discontinuity encountered at r=1.36695354e+00 (|T^5| = 9.53355350e+01) ==> Suspected discontinuity encountered at r=1.50695354e+00 (|T^5| = 2.16134151e+00) ==> Suspected discontinuity encountered at r=1.51695354e+00 (|T^5| = 1.18588399e+01) ==> Suspected discontinuity encountered at r=1.52695354e+00 (|T^5| = 2.58474999e+01) ==> Suspected discontinuity encountered at r=1.53695354e+00 (|T^5| = 2.80499795e+01) ==> Suspected discontinuity encountered at r=1.54695354e+00 (|T^5| = 1.51355249e+01) ==> Suspected discontinuity encountered at r=1.55695354e+00 (|T^5| = 3.18459122e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33181961e+00 -2.46100150e+00 32 65 none Cutoff separation: 7.82561853e+00 -2.52900340e-09 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.52900340e-09 yes 1st-Deriv 1.20664577e-08 yes 2nd-Deriv -5.91558365e-08 yes 3rd-Deriv 2.97916057e-07 yes C o n t i n u i t y Checking continuity for r = [1.16591,7.82562] at 666 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlW.dat") ==> Suspected discontinuity encountered at r=1.61590980e+00 (|T^5| = 1.35927826e+00) ==> Suspected discontinuity encountered at r=1.62590980e+00 (|T^5| = 5.71221608e+00) ==> Suspected discontinuity encountered at r=1.63590980e+00 (|T^5| = 8.95632102e+00) ==> Suspected discontinuity encountered at r=1.64590980e+00 (|T^5| = 6.23662984e+00) ==> Suspected discontinuity encountered at r=1.65590980e+00 (|T^5| = 1.62869302e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlW.dat") ==> Suspected discontinuity encountered at r=1.22590980e+00 (|T^5| = 1.17147890e+00) ==> Suspected discontinuity encountered at r=1.23590980e+00 (|T^5| = 1.25514390e+00) ==> Suspected discontinuity encountered at r=1.24590980e+00 (|T^5| = 1.16982829e+00) ==> Suspected discontinuity encountered at r=1.60590980e+00 (|T^5| = 1.75310545e+00) ==> Suspected discontinuity encountered at r=1.61590980e+00 (|T^5| = 3.10969105e+01) ==> Suspected discontinuity encountered at r=1.62590980e+00 (|T^5| = 1.11978662e+02) ==> Suspected discontinuity encountered at r=1.63590980e+00 (|T^5| = 1.64340491e+02) ==> Suspected discontinuity encountered at r=1.64590980e+00 (|T^5| = 1.09563382e+02) ==> Suspected discontinuity encountered at r=1.65590980e+00 (|T^5| = 2.75758137e+01) ==> Suspected discontinuity encountered at r=1.78590980e+00 (|T^5| = 8.68288622e+00) ==> Suspected discontinuity encountered at r=1.79590980e+00 (|T^5| = 4.64481723e+01) ==> Suspected discontinuity encountered at r=1.80590980e+00 (|T^5| = 9.60935724e+01) ==> Suspected discontinuity encountered at r=1.81590980e+00 (|T^5| = 9.90471917e+01) ==> Suspected discontinuity encountered at r=1.82590980e+00 (|T^5| = 5.10181470e+01) ==> Suspected discontinuity encountered at r=1.83590980e+00 (|T^5| = 1.05398566e+01) ==> Suspected discontinuity encountered at r=3.79590980e+00 (|T^5| = 2.79220469e+00) ==> Suspected discontinuity encountered at r=3.80590980e+00 (|T^5| = 5.54787320e+00) ==> Suspected discontinuity encountered at r=3.81590980e+00 (|T^5| = 5.63742585e+00) ==> Suspected discontinuity encountered at r=3.82590980e+00 (|T^5| = 2.93017311e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41566262e+00 -2.27746557e+00 32 64 none Cutoff separation: 7.82561852e+00 -9.73473907e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.73473907e-07 yes 1st-Deriv 5.59279700e-06 ** NO ** 2nd-Deriv -3.30310727e-05 ** NO ** 3rd-Deriv 2.00430215e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20783,7.82562] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlZr.dat") ==> Suspected discontinuity encountered at r=1.53783131e+00 (|T^5| = 3.98037127e+00) ==> Suspected discontinuity encountered at r=1.54783131e+00 (|T^5| = 6.11602710e+00) ==> Suspected discontinuity encountered at r=1.55783131e+00 (|T^5| = 4.20043290e+00) ==> Suspected discontinuity encountered at r=1.56783131e+00 (|T^5| = 1.08464316e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlZr.dat") ==> Suspected discontinuity encountered at r=1.22783131e+00 (|T^5| = 1.23286260e+00) ==> Suspected discontinuity encountered at r=1.23783131e+00 (|T^5| = 1.37541050e+00) ==> Suspected discontinuity encountered at r=1.24783131e+00 (|T^5| = 1.33313831e+00) ==> Suspected discontinuity encountered at r=1.25783131e+00 (|T^5| = 1.12742108e+00) ==> Suspected discontinuity encountered at r=1.51783131e+00 (|T^5| = 6.08655716e+01) ==> Suspected discontinuity encountered at r=1.52783131e+00 (|T^5| = 3.17364252e+02) ==> Suspected discontinuity encountered at r=1.53783131e+00 (|T^5| = 6.62464693e+02) ==> Suspected discontinuity encountered at r=1.54783131e+00 (|T^5| = 6.91291372e+02) ==> Suspected discontinuity encountered at r=1.55783131e+00 (|T^5| = 3.60607064e+02) ==> Suspected discontinuity encountered at r=1.56783131e+00 (|T^5| = 7.52380641e+01) ==> Suspected discontinuity encountered at r=1.72783131e+00 (|T^5| = 1.03599366e+00) ==> Suspected discontinuity encountered at r=1.73783131e+00 (|T^5| = 4.65641873e+00) ==> Suspected discontinuity encountered at r=1.74783131e+00 (|T^5| = 6.14075700e+00) ==> Suspected discontinuity encountered at r=1.76783131e+00 (|T^5| = 7.27961950e+00) ==> Suspected discontinuity encountered at r=1.77783131e+00 (|T^5| = 6.03017149e+00) ==> Suspected discontinuity encountered at r=1.78783131e+00 (|T^5| = 1.47883611e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19497713e+00 -1.86905996e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.27377706e-09 yes 2nd-Deriv 2.98336021e-08 yes 3rd-Deriv -5.91473380e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09749,7.82562] at 673 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCo.dat") ==> Suspected discontinuity encountered at r=1.13748856e+00 (|T^5| = 3.99584567e+01) ==> Suspected discontinuity encountered at r=1.14748856e+00 (|T^5| = 7.00941272e+01) ==> Suspected discontinuity encountered at r=1.15748856e+00 (|T^5| = 2.60080173e+02) ==> Suspected discontinuity encountered at r=1.16748856e+00 (|T^5| = 9.43327601e+02) ==> Suspected discontinuity encountered at r=1.17748856e+00 (|T^5| = 1.16821299e+03) ==> Suspected discontinuity encountered at r=1.18748856e+00 (|T^5| = 6.57437722e+02) ==> Suspected discontinuity encountered at r=1.19748856e+00 (|T^5| = 1.42371939e+02) ==> Suspected discontinuity encountered at r=1.23748856e+00 (|T^5| = 1.01467402e+00) ==> Suspected discontinuity encountered at r=1.24748856e+00 (|T^5| = 1.29489285e+00) ==> Suspected discontinuity encountered at r=1.25748856e+00 (|T^5| = 1.43907511e+00) ==> Suspected discontinuity encountered at r=1.26748856e+00 (|T^5| = 1.39989928e+00) ==> Suspected discontinuity encountered at r=1.27748856e+00 (|T^5| = 1.17374069e+00) ==> Suspected discontinuity encountered at r=1.30748856e+00 (|T^5| = 4.20901010e+00) ==> Suspected discontinuity encountered at r=1.31748856e+00 (|T^5| = 2.73397035e+01) ==> Suspected discontinuity encountered at r=1.32748856e+00 (|T^5| = 6.85595839e+01) ==> Suspected discontinuity encountered at r=1.33748856e+00 (|T^5| = 8.38877209e+01) ==> Suspected discontinuity encountered at r=1.34748856e+00 (|T^5| = 5.08777954e+01) ==> Suspected discontinuity encountered at r=1.35748856e+00 (|T^5| = 1.33281531e+01) ==> Suspected discontinuity encountered at r=1.36748856e+00 (|T^5| = 1.58634065e+00) ==> Suspected discontinuity encountered at r=1.37748856e+00 (|T^5| = 1.11372556e+00) ==> Suspected discontinuity encountered at r=1.41748856e+00 (|T^5| = 1.27303777e+00) ==> Suspected discontinuity encountered at r=1.42748856e+00 (|T^5| = 1.70529848e+00) ==> Suspected discontinuity encountered at r=1.43748856e+00 (|T^5| = 1.93856840e+00) ==> Suspected discontinuity encountered at r=1.44748856e+00 (|T^5| = 1.92256613e+00) ==> Suspected discontinuity encountered at r=1.45748856e+00 (|T^5| = 1.66230251e+00) ==> Suspected discontinuity encountered at r=1.46748856e+00 (|T^5| = 1.21280867e+00) ==> Suspected discontinuity encountered at r=1.50748856e+00 (|T^5| = 1.07033588e+00) ==> Suspected discontinuity encountered at r=1.51748856e+00 (|T^5| = 1.49066589e+00) ==> Suspected discontinuity encountered at r=1.52748856e+00 (|T^5| = 1.73683789e+00) ==> Suspected discontinuity encountered at r=1.53748856e+00 (|T^5| = 1.75850712e+00) ==> Suspected discontinuity encountered at r=1.54748856e+00 (|T^5| = 1.55416275e+00) ==> Suspected discontinuity encountered at r=1.55748856e+00 (|T^5| = 1.17237316e+00) ==> Suspected discontinuity encountered at r=1.60748856e+00 (|T^5| = 1.21451222e+00) ==> Suspected discontinuity encountered at r=1.61748856e+00 (|T^5| = 1.45342224e+00) ==> Suspected discontinuity encountered at r=1.62748856e+00 (|T^5| = 1.50500808e+00) ==> Suspected discontinuity encountered at r=1.63748856e+00 (|T^5| = 1.36244253e+00) ==> Suspected discontinuity encountered at r=1.64748856e+00 (|T^5| = 1.06128222e+00) ==> Suspected discontinuity encountered at r=1.70748856e+00 (|T^5| = 1.16392397e+00) ==> Suspected discontinuity encountered at r=1.71748856e+00 (|T^5| = 1.23445807e+00) ==> Suspected discontinuity encountered at r=1.72748856e+00 (|T^5| = 1.14382056e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24894325e+00 -1.57489221e+00 31 62 none Cutoff separation: 7.82561853e+00 -1.63717668e-10 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63717668e-10 yes 1st-Deriv 8.64874941e-10 yes 2nd-Deriv -4.67085086e-09 yes 3rd-Deriv 2.57879392e-08 yes C o n t i n u i t y Checking continuity for r = [1.12447,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCu.dat") ==> Suspected discontinuity encountered at r=1.29447163e+00 (|T^5| = 2.42812766e+00) ==> Suspected discontinuity encountered at r=1.30447163e+00 (|T^5| = 3.92702927e+00) ==> Suspected discontinuity encountered at r=1.31447163e+00 (|T^5| = 2.81134917e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCu.dat") ==> Suspected discontinuity encountered at r=1.14447163e+00 (|T^5| = 2.83612363e+01) ==> Suspected discontinuity encountered at r=1.15447163e+00 (|T^5| = 1.50439006e+01) ==> Suspected discontinuity encountered at r=1.16447163e+00 (|T^5| = 3.37201612e+00) ==> Suspected discontinuity encountered at r=1.28447163e+00 (|T^5| = 3.73303950e+01) ==> Suspected discontinuity encountered at r=1.29447163e+00 (|T^5| = 1.71097978e+02) ==> Suspected discontinuity encountered at r=1.30447163e+00 (|T^5| = 3.05483471e+02) ==> Suspected discontinuity encountered at r=1.31447163e+00 (|T^5| = 2.66263630e+02) ==> Suspected discontinuity encountered at r=1.32447163e+00 (|T^5| = 1.12239022e+02) ==> Suspected discontinuity encountered at r=1.33447163e+00 (|T^5| = 1.77820861e+01) ==> Suspected discontinuity encountered at r=1.38447163e+00 (|T^5| = 1.09732340e+00) ==> Suspected discontinuity encountered at r=1.39447163e+00 (|T^5| = 1.22191235e+00) ==> Suspected discontinuity encountered at r=1.40447163e+00 (|T^5| = 1.18828960e+00) ==> Suspected discontinuity encountered at r=1.41447163e+00 (|T^5| = 1.00275013e+00) ==> Suspected discontinuity encountered at r=1.45447163e+00 (|T^5| = 7.27746458e+00) ==> Suspected discontinuity encountered at r=1.46447163e+00 (|T^5| = 3.71420665e+01) ==> Suspected discontinuity encountered at r=1.47447163e+00 (|T^5| = 7.85347792e+01) ==> Suspected discontinuity encountered at r=1.48447163e+00 (|T^5| = 8.37488412e+01) ==> Suspected discontinuity encountered at r=1.49447163e+00 (|T^5| = 4.51631321e+01) ==> Suspected discontinuity encountered at r=1.50447163e+00 (|T^5| = 1.04229186e+01) ==> Suspected discontinuity encountered at r=1.57447163e+00 (|T^5| = 1.15077324e+00) ==> Suspected discontinuity encountered at r=1.58447163e+00 (|T^5| = 1.16172999e+00) ==> Suspected discontinuity encountered at r=1.59447163e+00 (|T^5| = 1.02384945e+00) ==> Suspected discontinuity encountered at r=1.67447163e+00 (|T^5| = 1.01227994e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.17377054e+00 -2.35169167e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.77631744e-09 yes 2nd-Deriv 3.58033819e-08 yes 3rd-Deriv -6.65972426e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08689,7.82562] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuFe.dat") ==> Suspected discontinuity encountered at r=1.11688527e+00 (|T^5| = 1.04146943e+00) ==> Suspected discontinuity encountered at r=1.15688527e+00 (|T^5| = 1.13857679e+00) ==> Suspected discontinuity encountered at r=1.16688527e+00 (|T^5| = 2.06669270e+00) ==> Suspected discontinuity encountered at r=1.17688527e+00 (|T^5| = 2.92624094e+00) ==> Suspected discontinuity encountered at r=1.18688527e+00 (|T^5| = 3.53345178e+00) ==> Suspected discontinuity encountered at r=1.19688527e+00 (|T^5| = 3.71919811e+00) ==> Suspected discontinuity encountered at r=1.20688527e+00 (|T^5| = 3.41451283e+00) ==> Suspected discontinuity encountered at r=1.21688527e+00 (|T^5| = 2.66550772e+00) ==> Suspected discontinuity encountered at r=1.22688527e+00 (|T^5| = 1.59512683e+00) ==> Suspected discontinuity encountered at r=1.24688527e+00 (|T^5| = 1.03578038e+00) ==> Suspected discontinuity encountered at r=1.25688527e+00 (|T^5| = 2.35762545e+00) ==> Suspected discontinuity encountered at r=1.26688527e+00 (|T^5| = 1.82701860e+02) ==> Suspected discontinuity encountered at r=1.27688527e+00 (|T^5| = 9.37909429e+02) ==> Suspected discontinuity encountered at r=1.28688527e+00 (|T^5| = 1.90370009e+03) ==> Suspected discontinuity encountered at r=1.29688527e+00 (|T^5| = 1.92949385e+03) ==> Suspected discontinuity encountered at r=1.30688527e+00 (|T^5| = 9.77106433e+02) ==> Suspected discontinuity encountered at r=1.31688527e+00 (|T^5| = 1.96953254e+02) ==> Suspected discontinuity encountered at r=1.35688527e+00 (|T^5| = 1.86650485e+00) ==> Suspected discontinuity encountered at r=1.36688527e+00 (|T^5| = 3.68189986e+00) ==> Suspected discontinuity encountered at r=1.37688527e+00 (|T^5| = 4.39611552e+00) ==> Suspected discontinuity encountered at r=1.38688527e+00 (|T^5| = 4.14670998e+00) ==> Suspected discontinuity encountered at r=1.39688527e+00 (|T^5| = 3.38890960e+00) ==> Suspected discontinuity encountered at r=1.40688527e+00 (|T^5| = 1.27866851e+00) ==> Suspected discontinuity encountered at r=1.41688527e+00 (|T^5| = 2.84454834e+00) ==> Suspected discontinuity encountered at r=1.42688527e+00 (|T^5| = 5.49293950e+00) ==> Suspected discontinuity encountered at r=1.43688527e+00 (|T^5| = 4.06077625e+00) ==> Suspected discontinuity encountered at r=1.44688527e+00 (|T^5| = 2.47951745e+00) ==> Suspected discontinuity encountered at r=1.45688527e+00 (|T^5| = 3.12585035e+00) ==> Suspected discontinuity encountered at r=1.46688527e+00 (|T^5| = 3.83436830e+00) ==> Suspected discontinuity encountered at r=1.47688527e+00 (|T^5| = 3.69741605e+00) ==> Suspected discontinuity encountered at r=1.48688527e+00 (|T^5| = 1.07295236e+01) ==> Suspected discontinuity encountered at r=1.49688527e+00 (|T^5| = 2.98675283e+01) ==> Suspected discontinuity encountered at r=1.50688527e+00 (|T^5| = 3.44385258e+01) ==> Suspected discontinuity encountered at r=1.51688527e+00 (|T^5| = 1.00899329e+01) ==> Suspected discontinuity encountered at r=1.52688527e+00 (|T^5| = 8.30069119e+00) ==> Suspected discontinuity encountered at r=1.53688527e+00 (|T^5| = 6.08985129e+00) ==> Suspected discontinuity encountered at r=1.54688527e+00 (|T^5| = 2.78024866e+00) ==> Suspected discontinuity encountered at r=1.55688527e+00 (|T^5| = 3.14643436e+00) ==> Suspected discontinuity encountered at r=1.56688527e+00 (|T^5| = 3.10117344e+00) ==> Suspected discontinuity encountered at r=1.57688527e+00 (|T^5| = 2.66711833e+00) ==> Suspected discontinuity encountered at r=1.58688527e+00 (|T^5| = 1.95038620e+00) ==> Suspected discontinuity encountered at r=1.59688527e+00 (|T^5| = 1.07628974e+00) ==> Suspected discontinuity encountered at r=1.62688527e+00 (|T^5| = 1.51767036e+00) ==> Suspected discontinuity encountered at r=1.63688527e+00 (|T^5| = 2.12711485e+00) ==> Suspected discontinuity encountered at r=1.64688527e+00 (|T^5| = 2.47106905e+00) ==> Suspected discontinuity encountered at r=1.65688527e+00 (|T^5| = 2.49324008e+00) ==> Suspected discontinuity encountered at r=1.66688527e+00 (|T^5| = 2.19847354e+00) ==> Suspected discontinuity encountered at r=1.67688527e+00 (|T^5| = 1.66233127e+00) ==> Suspected discontinuity encountered at r=1.71688527e+00 (|T^5| = 1.06961688e+00) ==> Suspected discontinuity encountered at r=1.72688527e+00 (|T^5| = 1.57296079e+00) ==> Suspected discontinuity encountered at r=1.73688527e+00 (|T^5| = 1.87966550e+00) ==> Suspected discontinuity encountered at r=1.74688527e+00 (|T^5| = 1.94193381e+00) ==> Suspected discontinuity encountered at r=1.75688527e+00 (|T^5| = 1.75478534e+00) ==> Suspected discontinuity encountered at r=1.76688527e+00 (|T^5| = 1.36915998e+00) ==> Suspected discontinuity encountered at r=1.81688527e+00 (|T^5| = 1.12972330e+00) ==> Suspected discontinuity encountered at r=1.82688527e+00 (|T^5| = 1.39170383e+00) ==> Suspected discontinuity encountered at r=1.83688527e+00 (|T^5| = 1.47421384e+00) ==> Suspected discontinuity encountered at r=1.84688527e+00 (|T^5| = 1.36529218e+00) ==> Suspected discontinuity encountered at r=1.85688527e+00 (|T^5| = 1.09644858e+00) ==> Suspected discontinuity encountered at r=1.91688527e+00 (|T^5| = 1.00707150e+00) ==> Suspected discontinuity encountered at r=1.92688527e+00 (|T^5| = 1.09399274e+00) ==> Suspected discontinuity encountered at r=1.93688527e+00 (|T^5| = 1.03784120e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65830149e+00 -9.54038742e-01 32 64 none Cutoff separation: 7.82561853e+00 -5.89857594e-08 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -5.89857594e-08 yes 1st-Deriv 3.55197620e-07 yes 2nd-Deriv -2.19330895e-06 ** NO ** 3rd-Deriv 1.38822258e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32915,7.82562] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMg.dat") ==> Suspected discontinuity encountered at r=1.34915075e+00 (|T^5| = 2.00133513e+00) ==> Suspected discontinuity encountered at r=1.35915075e+00 (|T^5| = 2.36871476e+00) ==> Suspected discontinuity encountered at r=1.36915075e+00 (|T^5| = 2.44522254e+00) ==> Suspected discontinuity encountered at r=1.37915075e+00 (|T^5| = 2.20495979e+00) ==> Suspected discontinuity encountered at r=1.38915075e+00 (|T^5| = 1.68824236e+00) ==> Suspected discontinuity encountered at r=1.42915075e+00 (|T^5| = 1.46804743e+00) ==> Suspected discontinuity encountered at r=1.43915075e+00 (|T^5| = 2.14097481e+00) ==> Suspected discontinuity encountered at r=1.44915075e+00 (|T^5| = 2.58983296e+00) ==> Suspected discontinuity encountered at r=1.45915075e+00 (|T^5| = 2.71585109e+00) ==> Suspected discontinuity encountered at r=1.46915075e+00 (|T^5| = 2.48640928e+00) ==> Suspected discontinuity encountered at r=1.47915075e+00 (|T^5| = 1.95316731e+00) ==> Suspected discontinuity encountered at r=1.48915075e+00 (|T^5| = 1.22274927e+00) ==> Suspected discontinuity encountered at r=1.51915075e+00 (|T^5| = 1.27415142e+00) ==> Suspected discontinuity encountered at r=1.52915075e+00 (|T^5| = 1.96183124e+00) ==> Suspected discontinuity encountered at r=1.53915075e+00 (|T^5| = 2.43527944e+00) ==> Suspected discontinuity encountered at r=1.54915075e+00 (|T^5| = 2.60370794e+00) ==> Suspected discontinuity encountered at r=1.55915075e+00 (|T^5| = 2.43432489e+00) ==> Suspected discontinuity encountered at r=1.56915075e+00 (|T^5| = 1.96940856e+00) ==> Suspected discontinuity encountered at r=1.57915075e+00 (|T^5| = 1.30559903e+00) ==> Suspected discontinuity encountered at r=1.60915075e+00 (|T^5| = 1.00126436e+00) ==> Suspected discontinuity encountered at r=1.61915075e+00 (|T^5| = 1.64537597e+00) ==> Suspected discontinuity encountered at r=1.62915075e+00 (|T^5| = 2.11110056e+00) ==> Suspected discontinuity encountered at r=1.63915075e+00 (|T^5| = 2.31470539e+00) ==> Suspected discontinuity encountered at r=1.64915075e+00 (|T^5| = 2.21395974e+00) ==> Suspected discontinuity encountered at r=1.65915075e+00 (|T^5| = 1.83740183e+00) ==> Suspected discontinuity encountered at r=1.66915075e+00 (|T^5| = 1.27300162e+00) ==> Suspected discontinuity encountered at r=1.70915075e+00 (|T^5| = 1.31491134e+00) ==> Suspected discontinuity encountered at r=1.71915075e+00 (|T^5| = 1.75199204e+00) ==> Suspected discontinuity encountered at r=1.72915075e+00 (|T^5| = 1.97043487e+00) ==> Suspected discontinuity encountered at r=1.73915075e+00 (|T^5| = 1.92997897e+00) ==> Suspected discontinuity encountered at r=1.74915075e+00 (|T^5| = 1.64908068e+00) ==> Suspected discontinuity encountered at r=1.75915075e+00 (|T^5| = 1.19506612e+00) ==> Suspected discontinuity encountered at r=1.79915075e+00 (|T^5| = 1.00931413e+00) ==> Suspected discontinuity encountered at r=1.80915075e+00 (|T^5| = 1.38945240e+00) ==> Suspected discontinuity encountered at r=1.81915075e+00 (|T^5| = 1.60071878e+00) ==> Suspected discontinuity encountered at r=1.82915075e+00 (|T^5| = 1.60471246e+00) ==> Suspected discontinuity encountered at r=1.83915075e+00 (|T^5| = 1.40414491e+00) ==> Suspected discontinuity encountered at r=1.84915075e+00 (|T^5| = 1.04959089e+00) ==> Suspected discontinuity encountered at r=1.89915075e+00 (|T^5| = 1.77273207e+01) ==> Suspected discontinuity encountered at r=1.90915075e+00 (|T^5| = 8.64959190e+01) ==> Suspected discontinuity encountered at r=1.91915075e+00 (|T^5| = 1.76170622e+02) ==> Suspected discontinuity encountered at r=1.92915075e+00 (|T^5| = 1.81212202e+02) ==> Suspected discontinuity encountered at r=1.93915075e+00 (|T^5| = 9.43362513e+01) ==> Suspected discontinuity encountered at r=1.94915075e+00 (|T^5| = 2.05287622e+01) ==> Suspected discontinuity encountered at r=2.00915075e+00 (|T^5| = 1.04764385e+00) ==> Suspected discontinuity encountered at r=2.08915075e+00 (|T^5| = 7.78182144e+00) ==> Suspected discontinuity encountered at r=2.09915075e+00 (|T^5| = 2.08738893e+01) ==> Suspected discontinuity encountered at r=2.10915075e+00 (|T^5| = 2.08584509e+01) ==> Suspected discontinuity encountered at r=2.11915075e+00 (|T^5| = 9.00924854e+00) ==> Suspected discontinuity encountered at r=2.12915075e+00 (|T^5| = 1.12154939e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27814039e+00 -2.58877809e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.49564076e-09 yes 2nd-Deriv 3.28534462e-08 yes 3rd-Deriv -4.94955544e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13907,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMo.dat") ==> Suspected discontinuity encountered at r=1.41907019e+00 (|T^5| = 1.17525666e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMo.dat") ==> Suspected discontinuity encountered at r=1.16907019e+00 (|T^5| = 1.06848679e+00) ==> Suspected discontinuity encountered at r=1.17907019e+00 (|T^5| = 1.15395061e+00) ==> Suspected discontinuity encountered at r=1.18907019e+00 (|T^5| = 1.05078750e+00) ==> Suspected discontinuity encountered at r=1.26907019e+00 (|T^5| = 3.22916518e+00) ==> Suspected discontinuity encountered at r=1.27907019e+00 (|T^5| = 1.24050883e+00) ==> Suspected discontinuity encountered at r=1.28907019e+00 (|T^5| = 3.34189705e+01) ==> Suspected discontinuity encountered at r=1.29907019e+00 (|T^5| = 7.19109988e+01) ==> Suspected discontinuity encountered at r=1.30907019e+00 (|T^5| = 5.63941210e+01) ==> Suspected discontinuity encountered at r=1.31907019e+00 (|T^5| = 1.55567201e+01) ==> Suspected discontinuity encountered at r=1.34907019e+00 (|T^5| = 1.11911424e+00) ==> Suspected discontinuity encountered at r=1.35907019e+00 (|T^5| = 1.40807053e+00) ==> Suspected discontinuity encountered at r=1.36907019e+00 (|T^5| = 1.53806238e+00) ==> Suspected discontinuity encountered at r=1.37907019e+00 (|T^5| = 1.46602017e+00) ==> Suspected discontinuity encountered at r=1.38907019e+00 (|T^5| = 1.20068430e+00) ==> Suspected discontinuity encountered at r=1.39907019e+00 (|T^5| = 9.18235313e+01) ==> Suspected discontinuity encountered at r=1.40907019e+00 (|T^5| = 4.60835878e+02) ==> Suspected discontinuity encountered at r=1.41907019e+00 (|T^5| = 9.32165261e+02) ==> Suspected discontinuity encountered at r=1.42907019e+00 (|T^5| = 9.43554688e+02) ==> Suspected discontinuity encountered at r=1.43907019e+00 (|T^5| = 4.77192562e+02) ==> Suspected discontinuity encountered at r=1.44907019e+00 (|T^5| = 9.54061087e+01) ==> Suspected discontinuity encountered at r=1.45907019e+00 (|T^5| = 1.77259628e+00) ==> Suspected discontinuity encountered at r=1.46907019e+00 (|T^5| = 1.70994554e+00) ==> Suspected discontinuity encountered at r=1.47907019e+00 (|T^5| = 1.43195364e+00) ==> Suspected discontinuity encountered at r=1.52907019e+00 (|T^5| = 1.14166922e+00) ==> Suspected discontinuity encountered at r=1.53907019e+00 (|T^5| = 1.51837910e+00) ==> Suspected discontinuity encountered at r=1.54907019e+00 (|T^5| = 1.71332243e+00) ==> Suspected discontinuity encountered at r=1.55907019e+00 (|T^5| = 1.68574554e+00) ==> Suspected discontinuity encountered at r=1.56907019e+00 (|T^5| = 1.44358348e+00) ==> Suspected discontinuity encountered at r=1.57907019e+00 (|T^5| = 1.07308328e+00) ==> Suspected discontinuity encountered at r=1.58907019e+00 (|T^5| = 1.27289670e+00) ==> Suspected discontinuity encountered at r=1.59907019e+00 (|T^5| = 2.66761543e+00) ==> Suspected discontinuity encountered at r=1.60907019e+00 (|T^5| = 3.41185197e+00) ==> Suspected discontinuity encountered at r=1.61907019e+00 (|T^5| = 1.65841356e+00) ==> Suspected discontinuity encountered at r=1.63907019e+00 (|T^5| = 1.51424127e+00) ==> Suspected discontinuity encountered at r=1.64907019e+00 (|T^5| = 1.52090123e+00) ==> Suspected discontinuity encountered at r=1.65907019e+00 (|T^5| = 1.33530106e+00) ==> Suspected discontinuity encountered at r=1.66907019e+00 (|T^5| = 1.00105416e+00) ==> Suspected discontinuity encountered at r=1.71907019e+00 (|T^5| = 1.06689625e+00) ==> Suspected discontinuity encountered at r=1.72907019e+00 (|T^5| = 1.26611192e+00) ==> Suspected discontinuity encountered at r=1.73907019e+00 (|T^5| = 1.30228616e+00) ==> Suspected discontinuity encountered at r=1.74907019e+00 (|T^5| = 1.17071057e+00) ==> Suspected discontinuity encountered at r=1.81907019e+00 (|T^5| = 1.01850750e+00) ==> Suspected discontinuity encountered at r=1.82907019e+00 (|T^5| = 1.07256703e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16855833e+00 -2.04451806e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.41114136e-09 yes 2nd-Deriv 2.97135651e-08 yes 3rd-Deriv -5.58197795e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08428,7.82562] at 675 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNi.dat") ==> Suspected discontinuity encountered at r=1.12427916e+00 (|T^5| = 1.41351101e+00) ==> Suspected discontinuity encountered at r=1.13427916e+00 (|T^5| = 1.00091106e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNi.dat") ==> Suspected discontinuity encountered at r=1.10427916e+00 (|T^5| = 2.51219121e+01) ==> Suspected discontinuity encountered at r=1.11427916e+00 (|T^5| = 1.15753793e+02) ==> Suspected discontinuity encountered at r=1.12427916e+00 (|T^5| = 2.15997237e+02) ==> Suspected discontinuity encountered at r=1.13427916e+00 (|T^5| = 2.02219362e+02) ==> Suspected discontinuity encountered at r=1.14427916e+00 (|T^5| = 1.00793753e+02) ==> Suspected discontinuity encountered at r=1.15427916e+00 (|T^5| = 3.41478213e+01) ==> Suspected discontinuity encountered at r=1.16427916e+00 (|T^5| = 1.77770584e+01) ==> Suspected discontinuity encountered at r=1.17427916e+00 (|T^5| = 9.23152375e+00) ==> Suspected discontinuity encountered at r=1.18427916e+00 (|T^5| = 2.10414639e+00) ==> Suspected discontinuity encountered at r=1.27427916e+00 (|T^5| = 1.93018356e+00) ==> Suspected discontinuity encountered at r=1.28427916e+00 (|T^5| = 6.26655469e+00) ==> Suspected discontinuity encountered at r=1.29427916e+00 (|T^5| = 9.57363703e+00) ==> Suspected discontinuity encountered at r=1.30427916e+00 (|T^5| = 2.04496106e+01) ==> Suspected discontinuity encountered at r=1.31427916e+00 (|T^5| = 1.26177473e+02) ==> Suspected discontinuity encountered at r=1.32427916e+00 (|T^5| = 2.34749682e+02) ==> Suspected discontinuity encountered at r=1.33427916e+00 (|T^5| = 2.10695206e+02) ==> Suspected discontinuity encountered at r=1.34427916e+00 (|T^5| = 9.22349864e+01) ==> Suspected discontinuity encountered at r=1.35427916e+00 (|T^5| = 1.56109745e+01) ==> Suspected discontinuity encountered at r=1.38427916e+00 (|T^5| = 1.17422954e+00) ==> Suspected discontinuity encountered at r=1.39427916e+00 (|T^5| = 1.49196890e+00) ==> Suspected discontinuity encountered at r=1.40427916e+00 (|T^5| = 1.62933488e+00) ==> Suspected discontinuity encountered at r=1.41427916e+00 (|T^5| = 1.55406539e+00) ==> Suspected discontinuity encountered at r=1.42427916e+00 (|T^5| = 1.28352489e+00) ==> Suspected discontinuity encountered at r=1.47427916e+00 (|T^5| = 1.06792375e+00) ==> Suspected discontinuity encountered at r=1.48427916e+00 (|T^5| = 1.39778966e+00) ==> Suspected discontinuity encountered at r=1.49427916e+00 (|T^5| = 1.55754418e+00) ==> Suspected discontinuity encountered at r=1.50427916e+00 (|T^5| = 1.51574855e+00) ==> Suspected discontinuity encountered at r=1.51427916e+00 (|T^5| = 1.28359431e+00) ==> Suspected discontinuity encountered at r=1.57427916e+00 (|T^5| = 1.19177025e+00) ==> Suspected discontinuity encountered at r=1.58427916e+00 (|T^5| = 1.36082593e+00) ==> Suspected discontinuity encountered at r=1.59427916e+00 (|T^5| = 1.35263782e+00) ==> Suspected discontinuity encountered at r=1.60427916e+00 (|T^5| = 1.17305700e+00) ==> Suspected discontinuity encountered at r=1.67427916e+00 (|T^5| = 1.12317405e+00) ==> Suspected discontinuity encountered at r=1.68427916e+00 (|T^5| = 1.14252591e+00) ==> Suspected discontinuity encountered at r=1.69427916e+00 (|T^5| = 1.01607871e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58497862e+00 -1.27870221e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.57615952e-06 ** NO ** 2nd-Deriv 1.17381091e-04 ** NO ** 3rd-Deriv 1.45334966e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29249,7.82562] at 654 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPb.dat") ==> Suspected discontinuity encountered at r=1.31248931e+00 (|T^5| = 1.42949346e+00) ==> Suspected discontinuity encountered at r=1.80248931e+00 (|T^5| = 2.81935919e+01) ==> Suspected discontinuity encountered at r=1.81248931e+00 (|T^5| = 1.42465681e+02) ==> Suspected discontinuity encountered at r=1.82248931e+00 (|T^5| = 2.89343371e+02) ==> Suspected discontinuity encountered at r=1.83248931e+00 (|T^5| = 2.92625191e+02) ==> Suspected discontinuity encountered at r=1.84248931e+00 (|T^5| = 1.46010423e+02) ==> Suspected discontinuity encountered at r=1.85248931e+00 (|T^5| = 2.71902465e+01) ==> Suspected discontinuity encountered at r=1.86248931e+00 (|T^5| = 1.44562146e+00) ==> Suspected discontinuity encountered at r=1.97248931e+00 (|T^5| = 1.96231645e+00) ==> Suspected discontinuity encountered at r=1.98248931e+00 (|T^5| = 7.63148152e+00) ==> Suspected discontinuity encountered at r=1.99248931e+00 (|T^5| = 1.43272944e+01) ==> Suspected discontinuity encountered at r=2.00248931e+00 (|T^5| = 1.45392886e+01) ==> Suspected discontinuity encountered at r=2.01248931e+00 (|T^5| = 8.47891618e+00) ==> Suspected discontinuity encountered at r=2.02248931e+00 (|T^5| = 2.64908860e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34377210e+00 -1.51885598e+00 32 64 none Cutoff separation: 7.82561853e+00 -2.10345495e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.10345495e-10 yes 1st-Deriv 1.10533464e-09 yes 2nd-Deriv -5.93903028e-09 yes 3rd-Deriv 3.26272499e-08 yes C o n t i n u i t y Checking continuity for r = [1.17189,7.82562] at 666 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPd.dat") ==> Suspected discontinuity encountered at r=1.29188605e+00 (|T^5| = 3.02565942e+00) ==> Suspected discontinuity encountered at r=1.30188605e+00 (|T^5| = 4.76673003e+00) ==> Suspected discontinuity encountered at r=1.31188605e+00 (|T^5| = 3.34003606e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPd.dat") ==> Suspected discontinuity encountered at r=1.19188605e+00 (|T^5| = 4.39815345e+00) ==> Suspected discontinuity encountered at r=1.28188605e+00 (|T^5| = 1.48801301e+01) ==> Suspected discontinuity encountered at r=1.29188605e+00 (|T^5| = 6.09160128e+01) ==> Suspected discontinuity encountered at r=1.30188605e+00 (|T^5| = 9.31836849e+01) ==> Suspected discontinuity encountered at r=1.31188605e+00 (|T^5| = 6.35230961e+01) ==> Suspected discontinuity encountered at r=1.32188605e+00 (|T^5| = 1.84060382e+01) ==> Suspected discontinuity encountered at r=1.33188605e+00 (|T^5| = 8.33186958e+00) ==> Suspected discontinuity encountered at r=1.34188605e+00 (|T^5| = 1.40895535e+01) ==> Suspected discontinuity encountered at r=1.35188605e+00 (|T^5| = 1.24026525e+01) ==> Suspected discontinuity encountered at r=1.36188605e+00 (|T^5| = 5.63706842e+00) ==> Suspected discontinuity encountered at r=1.37188605e+00 (|T^5| = 1.08085563e+00) ==> Suspected discontinuity encountered at r=1.40188605e+00 (|T^5| = 1.18064577e+00) ==> Suspected discontinuity encountered at r=1.41188605e+00 (|T^5| = 1.51108742e+00) ==> Suspected discontinuity encountered at r=1.42188605e+00 (|T^5| = 1.66338047e+00) ==> Suspected discontinuity encountered at r=1.43188605e+00 (|T^5| = 1.60051984e+00) ==> Suspected discontinuity encountered at r=1.44188605e+00 (|T^5| = 1.33658773e+00) ==> Suspected discontinuity encountered at r=1.45188605e+00 (|T^5| = 2.27968493e+01) ==> Suspected discontinuity encountered at r=1.46188605e+00 (|T^5| = 1.14389087e+02) ==> Suspected discontinuity encountered at r=1.47188605e+00 (|T^5| = 2.21764772e+02) ==> Suspected discontinuity encountered at r=1.48188605e+00 (|T^5| = 2.13894018e+02) ==> Suspected discontinuity encountered at r=1.49188605e+00 (|T^5| = 1.03307936e+02) ==> Suspected discontinuity encountered at r=1.50188605e+00 (|T^5| = 2.09710602e+01) ==> Suspected discontinuity encountered at r=1.51188605e+00 (|T^5| = 1.65042409e+00) ==> Suspected discontinuity encountered at r=1.52188605e+00 (|T^5| = 1.61959939e+00) ==> Suspected discontinuity encountered at r=1.53188605e+00 (|T^5| = 1.38354452e+00) ==> Suspected discontinuity encountered at r=1.59188605e+00 (|T^5| = 1.28761428e+00) ==> Suspected discontinuity encountered at r=1.60188605e+00 (|T^5| = 1.48210968e+00) ==> Suspected discontinuity encountered at r=1.61188605e+00 (|T^5| = 1.48455695e+00) ==> Suspected discontinuity encountered at r=1.62188605e+00 (|T^5| = 1.29843645e+00) ==> Suspected discontinuity encountered at r=1.68188605e+00 (|T^5| = 1.05891112e+00) ==> Suspected discontinuity encountered at r=1.69188605e+00 (|T^5| = 1.25279094e+00) ==> Suspected discontinuity encountered at r=1.70188605e+00 (|T^5| = 1.28506160e+00) ==> Suspected discontinuity encountered at r=1.71188605e+00 (|T^5| = 1.15144376e+00) ==> Suspected discontinuity encountered at r=1.78188605e+00 (|T^5| = 1.01753329e+00) ==> Suspected discontinuity encountered at r=1.79188605e+00 (|T^5| = 1.06849891e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31353085e+00 -1.22294482e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.06369543e-08 yes 2nd-Deriv 3.17663813e-07 yes 3rd-Deriv -5.51638343e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15677,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPt.dat") ==> Suspected discontinuity encountered at r=1.17676543e+00 (|T^5| = 1.06353594e+00) ==> Suspected discontinuity encountered at r=1.18676543e+00 (|T^5| = 1.36325969e+00) ==> Suspected discontinuity encountered at r=1.19676543e+00 (|T^5| = 1.45547535e+00) ==> Suspected discontinuity encountered at r=1.20676543e+00 (|T^5| = 1.34873292e+00) ==> Suspected discontinuity encountered at r=1.21676543e+00 (|T^5| = 1.09284601e+00) ==> Suspected discontinuity encountered at r=1.31676543e+00 (|T^5| = 1.60489247e+00) ==> Suspected discontinuity encountered at r=1.32676543e+00 (|T^5| = 1.39832028e+00) ==> Suspected discontinuity encountered at r=1.88676543e+00 (|T^5| = 1.13036671e+00) ==> Suspected discontinuity encountered at r=1.90676543e+00 (|T^5| = 1.66741801e+01) ==> Suspected discontinuity encountered at r=1.91676543e+00 (|T^5| = 3.29365944e+01) ==> Suspected discontinuity encountered at r=1.92676543e+00 (|T^5| = 2.58957163e+01) ==> Suspected discontinuity encountered at r=1.93676543e+00 (|T^5| = 7.76242139e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28591144e+00 -3.03870219e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.36677105e-09 yes 2nd-Deriv 3.38442112e-08 yes 3rd-Deriv -4.85410098e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14296,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTa.dat") ==> Suspected discontinuity encountered at r=1.58295572e+00 (|T^5| = 1.46455485e+00) ==> Suspected discontinuity encountered at r=1.59295572e+00 (|T^5| = 1.12566174e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTa.dat") ==> Suspected discontinuity encountered at r=1.17295572e+00 (|T^5| = 1.29716237e+00) ==> Suspected discontinuity encountered at r=1.18295572e+00 (|T^5| = 1.46717080e+00) ==> Suspected discontinuity encountered at r=1.19295572e+00 (|T^5| = 1.77743768e+01) ==> Suspected discontinuity encountered at r=1.20295572e+00 (|T^5| = 7.75277058e+01) ==> Suspected discontinuity encountered at r=1.21295572e+00 (|T^5| = 1.20309032e+02) ==> Suspected discontinuity encountered at r=1.22295572e+00 (|T^5| = 8.24064825e+01) ==> Suspected discontinuity encountered at r=1.23295572e+00 (|T^5| = 2.09846227e+01) ==> Suspected discontinuity encountered at r=1.36295572e+00 (|T^5| = 1.16604846e+00) ==> Suspected discontinuity encountered at r=1.37295572e+00 (|T^5| = 1.29809759e+00) ==> Suspected discontinuity encountered at r=1.38295572e+00 (|T^5| = 1.26530738e+00) ==> Suspected discontinuity encountered at r=1.39295572e+00 (|T^5| = 1.06535008e+00) ==> Suspected discontinuity encountered at r=1.44295572e+00 (|T^5| = 1.06536139e+00) ==> Suspected discontinuity encountered at r=1.45295572e+00 (|T^5| = 1.40786222e+00) ==> Suspected discontinuity encountered at r=1.46295572e+00 (|T^5| = 1.58821073e+00) ==> Suspected discontinuity encountered at r=1.47295572e+00 (|T^5| = 1.56194167e+00) ==> Suspected discontinuity encountered at r=1.48295572e+00 (|T^5| = 1.33377590e+00) ==> Suspected discontinuity encountered at r=1.54295572e+00 (|T^5| = 1.36547980e+00) ==> Suspected discontinuity encountered at r=1.55295572e+00 (|T^5| = 1.56862832e+00) ==> Suspected discontinuity encountered at r=1.56295572e+00 (|T^5| = 5.23238827e+01) ==> Suspected discontinuity encountered at r=1.57295572e+00 (|T^5| = 2.59980288e+02) ==> Suspected discontinuity encountered at r=1.58295572e+00 (|T^5| = 5.28392496e+02) ==> Suspected discontinuity encountered at r=1.59295572e+00 (|T^5| = 5.38612249e+02) ==> Suspected discontinuity encountered at r=1.60295572e+00 (|T^5| = 2.74712720e+02) ==> Suspected discontinuity encountered at r=1.61295572e+00 (|T^5| = 5.57099011e+01) ==> Suspected discontinuity encountered at r=1.63295572e+00 (|T^5| = 1.19363773e+00) ==> Suspected discontinuity encountered at r=1.64295572e+00 (|T^5| = 1.40870985e+00) ==> Suspected discontinuity encountered at r=1.65295572e+00 (|T^5| = 1.44299838e+00) ==> Suspected discontinuity encountered at r=1.66295572e+00 (|T^5| = 1.29150705e+00) ==> Suspected discontinuity encountered at r=1.73295572e+00 (|T^5| = 1.18972176e+00) ==> Suspected discontinuity encountered at r=1.74295572e+00 (|T^5| = 1.24707563e+00) ==> Suspected discontinuity encountered at r=1.75295572e+00 (|T^5| = 6.97864556e+00) ==> Suspected discontinuity encountered at r=1.76295572e+00 (|T^5| = 2.95825153e+01) ==> Suspected discontinuity encountered at r=1.77295572e+00 (|T^5| = 5.68909181e+01) ==> Suspected discontinuity encountered at r=1.78295572e+00 (|T^5| = 5.54343933e+01) ==> Suspected discontinuity encountered at r=1.79295572e+00 (|T^5| = 2.68882736e+01) ==> Suspected discontinuity encountered at r=1.80295572e+00 (|T^5| = 4.79966965e+00) ==> Suspected discontinuity encountered at r=1.83295572e+00 (|T^5| = 1.03588388e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31916838e+00 -2.19159800e+00 32 65 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.79855184e-07 yes 2nd-Deriv 3.83077779e-06 ** NO ** 3rd-Deriv -9.97657134e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15958,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTi.dat") ==> Suspected discontinuity encountered at r=1.34958419e+00 (|T^5| = 1.01423720e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTi.dat") ==> Suspected discontinuity encountered at r=1.17958419e+00 (|T^5| = 6.42787145e+00) ==> Suspected discontinuity encountered at r=1.18958419e+00 (|T^5| = 2.14430911e+01) ==> Suspected discontinuity encountered at r=1.19958419e+00 (|T^5| = 3.21051690e+01) ==> Suspected discontinuity encountered at r=1.20958419e+00 (|T^5| = 2.18740925e+01) ==> Suspected discontinuity encountered at r=1.21958419e+00 (|T^5| = 5.60922052e+00) ==> Suspected discontinuity encountered at r=1.32958419e+00 (|T^5| = 8.81094531e+01) ==> Suspected discontinuity encountered at r=1.33958419e+00 (|T^5| = 4.48628558e+02) ==> Suspected discontinuity encountered at r=1.34958419e+00 (|T^5| = 9.00972457e+02) ==> Suspected discontinuity encountered at r=1.35958419e+00 (|T^5| = 8.90192136e+02) ==> Suspected discontinuity encountered at r=1.36958419e+00 (|T^5| = 4.24871247e+02) ==> Suspected discontinuity encountered at r=1.37958419e+00 (|T^5| = 7.30320437e+01) ==> Suspected discontinuity encountered at r=1.39958419e+00 (|T^5| = 2.50586714e+00) ==> Suspected discontinuity encountered at r=1.41958419e+00 (|T^5| = 1.11251946e+00) ==> Suspected discontinuity encountered at r=1.42958419e+00 (|T^5| = 1.34336346e+00) ==> Suspected discontinuity encountered at r=1.43958419e+00 (|T^5| = 1.41005031e+00) ==> Suspected discontinuity encountered at r=1.44958419e+00 (|T^5| = 1.29244240e+00) ==> Suspected discontinuity encountered at r=1.45958419e+00 (|T^5| = 1.01273182e+00) ==> Suspected discontinuity encountered at r=1.50958419e+00 (|T^5| = 1.11144753e+00) ==> Suspected discontinuity encountered at r=1.51958419e+00 (|T^5| = 1.92090813e+00) ==> Suspected discontinuity encountered at r=1.52958419e+00 (|T^5| = 4.69978790e+00) ==> Suspected discontinuity encountered at r=1.53958419e+00 (|T^5| = 8.88919940e+00) ==> Suspected discontinuity encountered at r=1.54958419e+00 (|T^5| = 9.72994248e+00) ==> Suspected discontinuity encountered at r=1.55958419e+00 (|T^5| = 5.61729536e+00) ==> Suspected discontinuity encountered at r=1.56958419e+00 (|T^5| = 1.38411481e+00) ==> Suspected discontinuity encountered at r=1.60958419e+00 (|T^5| = 1.24357436e+00) ==> Suspected discontinuity encountered at r=1.61958419e+00 (|T^5| = 1.35678721e+00) ==> Suspected discontinuity encountered at r=1.62958419e+00 (|T^5| = 1.29278320e+00) ==> Suspected discontinuity encountered at r=1.63958419e+00 (|T^5| = 1.06829541e+00) ==> Suspected discontinuity encountered at r=1.69958419e+00 (|T^5| = 1.05200084e+00) ==> Suspected discontinuity encountered at r=1.70958419e+00 (|T^5| = 1.17445528e+00) ==> Suspected discontinuity encountered at r=1.71958419e+00 (|T^5| = 1.14372351e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30437516e+00 -2.97737001e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.98100588e-09 yes 2nd-Deriv 3.32579081e-08 yes 3rd-Deriv -4.80741379e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15219,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuW.dat") ==> Suspected discontinuity encountered at r=1.17218758e+00 (|T^5| = 3.11289174e+02) ==> Suspected discontinuity encountered at r=1.18218758e+00 (|T^5| = 6.75884016e+01) ==> Suspected discontinuity encountered at r=1.29218758e+00 (|T^5| = 1.41478544e+00) ==> Suspected discontinuity encountered at r=1.30218758e+00 (|T^5| = 1.95057118e+00) ==> Suspected discontinuity encountered at r=1.31218758e+00 (|T^5| = 2.30686621e+00) ==> Suspected discontinuity encountered at r=1.32218758e+00 (|T^5| = 2.38215632e+00) ==> Suspected discontinuity encountered at r=1.33218758e+00 (|T^5| = 2.13909229e+00) ==> Suspected discontinuity encountered at r=1.34218758e+00 (|T^5| = 1.61702449e+00) ==> Suspected discontinuity encountered at r=1.38218758e+00 (|T^5| = 1.61474178e+00) ==> Suspected discontinuity encountered at r=1.39218758e+00 (|T^5| = 2.31712497e+00) ==> Suspected discontinuity encountered at r=1.40218758e+00 (|T^5| = 2.77386282e+00) ==> Suspected discontinuity encountered at r=1.41218758e+00 (|T^5| = 2.88397637e+00) ==> Suspected discontinuity encountered at r=1.42218758e+00 (|T^5| = 2.62104897e+00) ==> Suspected discontinuity encountered at r=1.43218758e+00 (|T^5| = 2.03960332e+00) ==> Suspected discontinuity encountered at r=1.44218758e+00 (|T^5| = 1.24734693e+00) ==> Suspected discontinuity encountered at r=1.47218758e+00 (|T^5| = 1.45422661e+00) ==> Suspected discontinuity encountered at r=1.48218758e+00 (|T^5| = 2.19153228e+00) ==> Suspected discontinuity encountered at r=1.49218758e+00 (|T^5| = 2.69280970e+00) ==> Suspected discontinuity encountered at r=1.50218758e+00 (|T^5| = 2.85741156e+00) ==> Suspected discontinuity encountered at r=1.51218758e+00 (|T^5| = 2.64917020e+00) ==> Suspected discontinuity encountered at r=1.52218758e+00 (|T^5| = 2.11744102e+00) ==> Suspected discontinuity encountered at r=1.53218758e+00 (|T^5| = 1.37365798e+00) ==> Suspected discontinuity encountered at r=1.56218758e+00 (|T^5| = 1.16768091e+00) ==> Suspected discontinuity encountered at r=1.57218758e+00 (|T^5| = 1.87176348e+00) ==> Suspected discontinuity encountered at r=1.58218758e+00 (|T^5| = 2.36779653e+00) ==> Suspected discontinuity encountered at r=1.59218758e+00 (|T^5| = 2.56571217e+00) ==> Suspected discontinuity encountered at r=1.60218758e+00 (|T^5| = 2.43080430e+00) ==> Suspected discontinuity encountered at r=1.61218758e+00 (|T^5| = 1.99884571e+00) ==> Suspected discontinuity encountered at r=1.62218758e+00 (|T^5| = 1.18477904e+02) ==> Suspected discontinuity encountered at r=1.63218758e+00 (|T^5| = 5.92537112e+02) ==> Suspected discontinuity encountered at r=1.64218758e+00 (|T^5| = 1.19704810e+03) ==> Suspected discontinuity encountered at r=1.65218758e+00 (|T^5| = 1.21041915e+03) ==> Suspected discontinuity encountered at r=1.66218758e+00 (|T^5| = 6.11590002e+02) ==> Suspected discontinuity encountered at r=1.67218758e+00 (|T^5| = 1.22231506e+02) ==> Suspected discontinuity encountered at r=1.68218758e+00 (|T^5| = 2.17886386e+00) ==> Suspected discontinuity encountered at r=1.69218758e+00 (|T^5| = 2.11197785e+00) ==> Suspected discontinuity encountered at r=1.70218758e+00 (|T^5| = 1.78194186e+00) ==> Suspected discontinuity encountered at r=1.71218758e+00 (|T^5| = 1.26695196e+00) ==> Suspected discontinuity encountered at r=1.75218758e+00 (|T^5| = 1.14530452e+00) ==> Suspected discontinuity encountered at r=1.76218758e+00 (|T^5| = 1.55723605e+00) ==> Suspected discontinuity encountered at r=1.77218758e+00 (|T^5| = 1.77470073e+00) ==> Suspected discontinuity encountered at r=1.78218758e+00 (|T^5| = 1.76068499e+00) ==> Suspected discontinuity encountered at r=1.79218758e+00 (|T^5| = 1.99724111e+00) ==> Suspected discontinuity encountered at r=1.80218758e+00 (|T^5| = 2.92098487e+00) ==> Suspected discontinuity encountered at r=1.81218758e+00 (|T^5| = 3.13594120e+00) ==> Suspected discontinuity encountered at r=1.82218758e+00 (|T^5| = 1.67577998e+00) ==> Suspected discontinuity encountered at r=1.85218758e+00 (|T^5| = 1.08321999e+00) ==> Suspected discontinuity encountered at r=1.86218758e+00 (|T^5| = 1.40042192e+00) ==> Suspected discontinuity encountered at r=1.87218758e+00 (|T^5| = 1.42312539e+00) ==> Suspected discontinuity encountered at r=1.88218758e+00 (|T^5| = 1.26375571e+00) ==> Suspected discontinuity encountered at r=1.95218758e+00 (|T^5| = 1.07683838e+00) ==> Suspected discontinuity encountered at r=1.96218758e+00 (|T^5| = 1.12092079e+00) ==> Suspected discontinuity encountered at r=1.97218758e+00 (|T^5| = 1.02068045e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39065806e+00 -2.64681734e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.34270170e-05 ** NO ** 2nd-Deriv 2.56080302e-04 ** NO ** 3rd-Deriv -1.32784540e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19533,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuZr.dat") ==> Suspected discontinuity encountered at r=1.23532903e+00 (|T^5| = 1.14892196e+00) ==> Suspected discontinuity encountered at r=1.24532903e+00 (|T^5| = 1.76219381e+01) ==> Suspected discontinuity encountered at r=1.25532903e+00 (|T^5| = 6.25039587e+01) ==> Suspected discontinuity encountered at r=1.26532903e+00 (|T^5| = 9.17725186e+01) ==> Suspected discontinuity encountered at r=1.27532903e+00 (|T^5| = 6.15887619e+01) ==> Suspected discontinuity encountered at r=1.28532903e+00 (|T^5| = 1.59322050e+01) ==> Suspected discontinuity encountered at r=1.53532903e+00 (|T^5| = 7.62426038e+01) ==> Suspected discontinuity encountered at r=1.54532903e+00 (|T^5| = 3.80576431e+02) ==> Suspected discontinuity encountered at r=1.55532903e+00 (|T^5| = 7.67484861e+02) ==> Suspected discontinuity encountered at r=1.56532903e+00 (|T^5| = 7.75124230e+02) ==> Suspected discontinuity encountered at r=1.57532903e+00 (|T^5| = 3.91732330e+02) ==> Suspected discontinuity encountered at r=1.58532903e+00 (|T^5| = 7.91928686e+01) ==> Suspected discontinuity encountered at r=1.62532903e+00 (|T^5| = 1.05215424e+00) ==> Suspected discontinuity encountered at r=1.63532903e+00 (|T^5| = 1.09010795e+00) ==> Suspected discontinuity encountered at r=1.72532903e+00 (|T^5| = 1.00207281e+00) ==> Suspected discontinuity encountered at r=1.75532903e+00 (|T^5| = 3.32928924e+00) ==> Suspected discontinuity encountered at r=1.76532903e+00 (|T^5| = 8.21238756e+00) ==> Suspected discontinuity encountered at r=1.77532903e+00 (|T^5| = 9.32560434e+00) ==> Suspected discontinuity encountered at r=1.78532903e+00 (|T^5| = 5.42529921e+00) ==> Suspected discontinuity encountered at r=1.79532903e+00 (|T^5| = 1.72930051e+00) ==> Suspected discontinuity encountered at r=7.79532903e+00 (|T^5| = 1.10940131e+02) ----------------------------------------------------------------------------------------------------- DIMER Co--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18322300e+00 -1.35738489e+00 31 62 none Cutoff separation: 7.82561852e+00 -1.88568741e-11 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.88568741e-11 yes 1st-Deriv 1.03130671e-10 yes 2nd-Deriv -5.77687317e-10 yes 3rd-Deriv 3.31395984e-09 yes C o n t i n u i t y Checking continuity for r = [1.09161,7.82562] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoCu.dat") ==> Suspected discontinuity encountered at r=1.13161150e+00 (|T^5| = 2.47190579e+00) ==> Suspected discontinuity encountered at r=1.14161150e+00 (|T^5| = 4.04565291e+00) ==> Suspected discontinuity encountered at r=1.15161150e+00 (|T^5| = 2.93751108e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoCu.dat") ==> Suspected discontinuity encountered at r=1.11161150e+00 (|T^5| = 1.27939177e+00) ==> Suspected discontinuity encountered at r=1.12161150e+00 (|T^5| = 2.62330100e+01) ==> Suspected discontinuity encountered at r=1.13161150e+00 (|T^5| = 9.86811404e+01) ==> Suspected discontinuity encountered at r=1.14161150e+00 (|T^5| = 1.47432447e+02) ==> Suspected discontinuity encountered at r=1.15161150e+00 (|T^5| = 9.92050529e+01) ==> Suspected discontinuity encountered at r=1.16161150e+00 (|T^5| = 2.49754243e+01) ==> Suspected discontinuity encountered at r=1.28161150e+00 (|T^5| = 1.62126863e+01) ==> Suspected discontinuity encountered at r=1.29161150e+00 (|T^5| = 8.55752411e+01) ==> Suspected discontinuity encountered at r=1.30161150e+00 (|T^5| = 1.77104776e+02) ==> Suspected discontinuity encountered at r=1.31161150e+00 (|T^5| = 1.83236287e+02) ==> Suspected discontinuity encountered at r=1.32161150e+00 (|T^5| = 9.52317360e+01) ==> Suspected discontinuity encountered at r=1.33161150e+00 (|T^5| = 2.05575850e+01) ==> Suspected discontinuity encountered at r=1.34161150e+00 (|T^5| = 1.13932655e+00) ==> Suspected discontinuity encountered at r=1.35161150e+00 (|T^5| = 1.11797624e+00) ==> Suspected discontinuity encountered at r=1.42161150e+00 (|T^5| = 1.06268818e+00) ==> Suspected discontinuity encountered at r=1.43161150e+00 (|T^5| = 1.21443016e+00) ==> Suspected discontinuity encountered at r=1.44161150e+00 (|T^5| = 1.20990018e+00) ==> Suspected discontinuity encountered at r=1.45161150e+00 (|T^5| = 1.05002272e+00) ==> Suspected discontinuity encountered at r=1.52161150e+00 (|T^5| = 1.11980970e+00) ==> Suspected discontinuity encountered at r=1.53161150e+00 (|T^5| = 1.13774299e+00) ==> Suspected discontinuity encountered at r=1.54161150e+00 (|T^5| = 1.01049834e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10175877e+00 -2.05557263e+00 31 62 none Cutoff separation: 7.82561853e+00 -1.84879477e-11 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84879477e-11 yes 1st-Deriv 1.03652752e-10 yes 2nd-Deriv -5.94194737e-10 yes 3rd-Deriv 3.48275337e-09 yes C o n t i n u i t y Checking continuity for r = [1.05088,7.82562] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoFe.dat") ==> Suspected discontinuity encountered at r=1.08087938e+00 (|T^5| = 1.15103482e+00) ==> Suspected discontinuity encountered at r=1.09087938e+00 (|T^5| = 1.54623688e+00) ==> Suspected discontinuity encountered at r=1.10087938e+00 (|T^5| = 1.85488914e+00) ==> Suspected discontinuity encountered at r=1.11087938e+00 (|T^5| = 1.93590982e+00) ==> Suspected discontinuity encountered at r=1.12087938e+00 (|T^5| = 5.96272729e+01) ==> Suspected discontinuity encountered at r=1.13087938e+00 (|T^5| = 2.97405836e+02) ==> Suspected discontinuity encountered at r=1.14087938e+00 (|T^5| = 6.07080988e+02) ==> Suspected discontinuity encountered at r=1.15087938e+00 (|T^5| = 6.21978893e+02) ==> Suspected discontinuity encountered at r=1.16087938e+00 (|T^5| = 3.20144167e+02) ==> Suspected discontinuity encountered at r=1.17087938e+00 (|T^5| = 6.71995124e+01) ==> Suspected discontinuity encountered at r=1.19087938e+00 (|T^5| = 2.96444242e+00) ==> Suspected discontinuity encountered at r=1.20087938e+00 (|T^5| = 3.85783114e+00) ==> Suspected discontinuity encountered at r=1.21087938e+00 (|T^5| = 3.39029741e+00) ==> Suspected discontinuity encountered at r=1.22087938e+00 (|T^5| = 2.44038217e+00) ==> Suspected discontinuity encountered at r=1.23087938e+00 (|T^5| = 1.22051754e+00) ==> Suspected discontinuity encountered at r=1.25087938e+00 (|T^5| = 1.50664079e+00) ==> Suspected discontinuity encountered at r=1.26087938e+00 (|T^5| = 8.80202020e+00) ==> Suspected discontinuity encountered at r=1.27087938e+00 (|T^5| = 4.39494810e+01) ==> Suspected discontinuity encountered at r=1.28087938e+00 (|T^5| = 1.05999856e+02) ==> Suspected discontinuity encountered at r=1.29087938e+00 (|T^5| = 1.28680095e+02) ==> Suspected discontinuity encountered at r=1.30087938e+00 (|T^5| = 7.80620328e+01) ==> Suspected discontinuity encountered at r=1.31087938e+00 (|T^5| = 2.53521141e+01) ==> Suspected discontinuity encountered at r=1.32087938e+00 (|T^5| = 1.48108522e+01) ==> Suspected discontinuity encountered at r=1.34087938e+00 (|T^5| = 2.75056522e+01) ==> Suspected discontinuity encountered at r=1.35087938e+00 (|T^5| = 2.99171689e+01) ==> Suspected discontinuity encountered at r=1.36087938e+00 (|T^5| = 1.19407013e+01) ==> Suspected discontinuity encountered at r=1.37087938e+00 (|T^5| = 4.01076145e+00) ==> Suspected discontinuity encountered at r=1.38087938e+00 (|T^5| = 4.10927627e+00) ==> Suspected discontinuity encountered at r=1.39087938e+00 (|T^5| = 3.67917076e+00) ==> Suspected discontinuity encountered at r=1.40087938e+00 (|T^5| = 2.82209884e+00) ==> Suspected discontinuity encountered at r=1.41087938e+00 (|T^5| = 1.70801900e+00) ==> Suspected discontinuity encountered at r=1.44087938e+00 (|T^5| = 1.85037635e+00) ==> Suspected discontinuity encountered at r=1.45087938e+00 (|T^5| = 2.76295448e+00) ==> Suspected discontinuity encountered at r=1.46087938e+00 (|T^5| = 3.35489796e+00) ==> Suspected discontinuity encountered at r=1.47087938e+00 (|T^5| = 3.51508000e+00) ==> Suspected discontinuity encountered at r=1.48087938e+00 (|T^5| = 3.21781119e+00) ==> Suspected discontinuity encountered at r=1.49087938e+00 (|T^5| = 2.54102243e+00) ==> Suspected discontinuity encountered at r=1.50087938e+00 (|T^5| = 1.63045793e+00) ==> Suspected discontinuity encountered at r=1.53087938e+00 (|T^5| = 1.33602893e+00) ==> Suspected discontinuity encountered at r=1.54087938e+00 (|T^5| = 2.11744253e+00) ==> Suspected discontinuity encountered at r=1.55087938e+00 (|T^5| = 2.64999113e+00) ==> Suspected discontinuity encountered at r=1.56087938e+00 (|T^5| = 2.84145699e+00) ==> Suspected discontinuity encountered at r=1.57087938e+00 (|T^5| = 2.66209434e+00) ==> Suspected discontinuity encountered at r=1.58087938e+00 (|T^5| = 2.16339727e+00) ==> Suspected discontinuity encountered at r=1.59087938e+00 (|T^5| = 1.45777170e+00) ==> Suspected discontinuity encountered at r=1.63087938e+00 (|T^5| = 1.55309456e+00) ==> Suspected discontinuity encountered at r=1.64087938e+00 (|T^5| = 2.01105543e+00) ==> Suspected discontinuity encountered at r=1.65087938e+00 (|T^5| = 2.21117394e+00) ==> Suspected discontinuity encountered at r=1.66087938e+00 (|T^5| = 2.12097710e+00) ==> Suspected discontinuity encountered at r=1.67087938e+00 (|T^5| = 1.77089248e+00) ==> Suspected discontinuity encountered at r=1.68087938e+00 (|T^5| = 1.24478866e+00) ==> Suspected discontinuity encountered at r=1.72087938e+00 (|T^5| = 1.10156846e+00) ==> Suspected discontinuity encountered at r=1.73087938e+00 (|T^5| = 1.48058578e+00) ==> Suspected discontinuity encountered at r=1.74087938e+00 (|T^5| = 1.66995527e+00) ==> Suspected discontinuity encountered at r=1.75087938e+00 (|T^5| = 1.64017929e+00) ==> Suspected discontinuity encountered at r=1.76087938e+00 (|T^5| = 1.40622719e+00) ==> Suspected discontinuity encountered at r=1.77087938e+00 (|T^5| = 1.02636252e+00) ==> Suspected discontinuity encountered at r=1.82087938e+00 (|T^5| = 1.06193818e+00) ==> Suspected discontinuity encountered at r=1.83087938e+00 (|T^5| = 1.23107275e+00) ==> Suspected discontinuity encountered at r=1.84087938e+00 (|T^5| = 1.23856404e+00) ==> Suspected discontinuity encountered at r=1.85087938e+00 (|T^5| = 1.08911656e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55094408e+00 -8.57257398e-01 32 64 none Cutoff separation: 7.82561853e+00 -5.38049703e-08 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.38049703e-08 yes 1st-Deriv 3.24136134e-07 yes 2nd-Deriv -2.00225745e-06 ** NO ** 3rd-Deriv 1.26771801e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27547,7.82562] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoMg.dat") ==> Suspected discontinuity encountered at r=1.32547204e+00 (|T^5| = 1.49555494e+00) ==> Suspected discontinuity encountered at r=1.33547204e+00 (|T^5| = 2.04940313e+00) ==> Suspected discontinuity encountered at r=1.34547204e+00 (|T^5| = 2.38514293e+00) ==> Suspected discontinuity encountered at r=1.35547204e+00 (|T^5| = 2.42209556e+00) ==> Suspected discontinuity encountered at r=1.36547204e+00 (|T^5| = 2.14225789e+00) ==> Suspected discontinuity encountered at r=1.37547204e+00 (|T^5| = 1.60333204e+00) ==> Suspected discontinuity encountered at r=1.41547204e+00 (|T^5| = 1.47209776e+00) ==> Suspected discontinuity encountered at r=1.42547204e+00 (|T^5| = 2.10224187e+00) ==> Suspected discontinuity encountered at r=1.43547204e+00 (|T^5| = 2.49337476e+00) ==> Suspected discontinuity encountered at r=1.44547204e+00 (|T^5| = 2.56935784e+00) ==> Suspected discontinuity encountered at r=1.45547204e+00 (|T^5| = 2.31649455e+00) ==> Suspected discontinuity encountered at r=1.46547204e+00 (|T^5| = 1.79237093e+00) ==> Suspected discontinuity encountered at r=1.47547204e+00 (|T^5| = 1.08582786e+00) ==> Suspected discontinuity encountered at r=1.50547204e+00 (|T^5| = 1.25335417e+00) ==> Suspected discontinuity encountered at r=1.51547204e+00 (|T^5| = 1.87473857e+00) ==> Suspected discontinuity encountered at r=1.52547204e+00 (|T^5| = 2.28205726e+00) ==> Suspected discontinuity encountered at r=1.53547204e+00 (|T^5| = 2.40249924e+00) ==> Suspected discontinuity encountered at r=1.54547204e+00 (|T^5| = 2.21505279e+00) ==> Suspected discontinuity encountered at r=1.55547204e+00 (|T^5| = 1.76536652e+00) ==> Suspected discontinuity encountered at r=1.56547204e+00 (|T^5| = 1.13503253e+00) ==> Suspected discontinuity encountered at r=1.60547204e+00 (|T^5| = 1.54895417e+00) ==> Suspected discontinuity encountered at r=1.61547204e+00 (|T^5| = 1.93789828e+00) ==> Suspected discontinuity encountered at r=1.62547204e+00 (|T^5| = 2.09257445e+00) ==> Suspected discontinuity encountered at r=1.63547204e+00 (|T^5| = 1.97814718e+00) ==> Suspected discontinuity encountered at r=1.64547204e+00 (|T^5| = 1.61859811e+00) ==> Suspected discontinuity encountered at r=1.65547204e+00 (|T^5| = 1.09121278e+00) ==> Suspected discontinuity encountered at r=1.69547204e+00 (|T^5| = 1.43950288e+00) ==> Suspected discontinuity encountered at r=1.70547204e+00 (|T^5| = 2.35130209e+01) ==> Suspected discontinuity encountered at r=1.71547204e+00 (|T^5| = 1.28728625e+02) ==> Suspected discontinuity encountered at r=1.72547204e+00 (|T^5| = 2.64935033e+02) ==> Suspected discontinuity encountered at r=1.73547204e+00 (|T^5| = 2.69650549e+02) ==> Suspected discontinuity encountered at r=1.74547204e+00 (|T^5| = 1.36219195e+02) ==> Suspected discontinuity encountered at r=1.75547204e+00 (|T^5| = 2.69279104e+01) ==> Suspected discontinuity encountered at r=1.79547204e+00 (|T^5| = 1.25157448e+00) ==> Suspected discontinuity encountered at r=1.80547204e+00 (|T^5| = 1.41910665e+00) ==> Suspected discontinuity encountered at r=1.81547204e+00 (|T^5| = 1.40141498e+00) ==> Suspected discontinuity encountered at r=1.82547204e+00 (|T^5| = 1.20769343e+00) ==> Suspected discontinuity encountered at r=1.86547204e+00 (|T^5| = 1.02258907e+00) ==> Suspected discontinuity encountered at r=1.88547204e+00 (|T^5| = 1.46988197e+01) ==> Suspected discontinuity encountered at r=1.89547204e+00 (|T^5| = 3.15493532e+01) ==> Suspected discontinuity encountered at r=1.90547204e+00 (|T^5| = 2.88723410e+01) ==> Suspected discontinuity encountered at r=1.91547204e+00 (|T^5| = 1.17380726e+01) ==> Suspected discontinuity encountered at r=1.92547204e+00 (|T^5| = 1.22230749e+00) ==> Suspected discontinuity encountered at r=7.79547204e+00 (|T^5| = 6.47275880e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20686233e+00 -2.33713494e+00 31 63 none Cutoff separation: 7.82561853e+00 -2.06081216e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.06081216e-11 yes 1st-Deriv 1.13863167e-10 yes 2nd-Deriv -6.44998452e-10 yes 3rd-Deriv 3.74424864e-09 yes C o n t i n u i t y Checking continuity for r = [1.10343,7.82562] at 673 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoMo.dat") ==> Suspected discontinuity encountered at r=1.12343117e+00 (|T^5| = 7.64130929e+02) ==> Suspected discontinuity encountered at r=1.13343117e+00 (|T^5| = 7.19648817e+02) ==> Suspected discontinuity encountered at r=1.14343117e+00 (|T^5| = 3.36467078e+02) ==> Suspected discontinuity encountered at r=1.15343117e+00 (|T^5| = 6.29059761e+01) ==> Suspected discontinuity encountered at r=1.21343117e+00 (|T^5| = 3.32977293e+00) ==> Suspected discontinuity encountered at r=1.22343117e+00 (|T^5| = 1.43308493e+01) ==> Suspected discontinuity encountered at r=1.23343117e+00 (|T^5| = 2.21981750e+01) ==> Suspected discontinuity encountered at r=1.24343117e+00 (|T^5| = 1.50314153e+01) ==> Suspected discontinuity encountered at r=1.25343117e+00 (|T^5| = 3.34077844e+00) ==> Suspected discontinuity encountered at r=1.33343117e+00 (|T^5| = 1.18445586e+00) ==> Suspected discontinuity encountered at r=1.34343117e+00 (|T^5| = 1.46468105e+00) ==> Suspected discontinuity encountered at r=1.35343117e+00 (|T^5| = 1.57262801e+00) ==> Suspected discontinuity encountered at r=1.36343117e+00 (|T^5| = 1.47454895e+00) ==> Suspected discontinuity encountered at r=1.37343117e+00 (|T^5| = 1.18645861e+00) ==> Suspected discontinuity encountered at r=1.39343117e+00 (|T^5| = 3.36556647e+00) ==> Suspected discontinuity encountered at r=1.40343117e+00 (|T^5| = 1.05249690e+01) ==> Suspected discontinuity encountered at r=1.41343117e+00 (|T^5| = 1.08986640e+01) ==> Suspected discontinuity encountered at r=1.43343117e+00 (|T^5| = 6.40729603e+00) ==> Suspected discontinuity encountered at r=1.44343117e+00 (|T^5| = 3.84968319e+00) ==> Suspected discontinuity encountered at r=1.45343117e+00 (|T^5| = 1.65404481e+00) ==> Suspected discontinuity encountered at r=1.46343117e+00 (|T^5| = 1.36296124e+00) ==> Suspected discontinuity encountered at r=1.51343117e+00 (|T^5| = 1.13361642e+00) ==> Suspected discontinuity encountered at r=1.52343117e+00 (|T^5| = 1.47969145e+00) ==> Suspected discontinuity encountered at r=1.53343117e+00 (|T^5| = 1.64506999e+00) ==> Suspected discontinuity encountered at r=1.54343117e+00 (|T^5| = 1.59598157e+00) ==> Suspected discontinuity encountered at r=1.55343117e+00 (|T^5| = 1.34644783e+00) ==> Suspected discontinuity encountered at r=1.61343117e+00 (|T^5| = 1.25905807e+00) ==> Suspected discontinuity encountered at r=1.62343117e+00 (|T^5| = 1.43312961e+00) ==> Suspected discontinuity encountered at r=1.63343117e+00 (|T^5| = 1.42125523e+00) ==> Suspected discontinuity encountered at r=1.64343117e+00 (|T^5| = 1.23018150e+00) ==> Suspected discontinuity encountered at r=1.70343117e+00 (|T^5| = 1.01449851e+00) ==> Suspected discontinuity encountered at r=1.71343117e+00 (|T^5| = 1.18625478e+00) ==> Suspected discontinuity encountered at r=1.72343117e+00 (|T^5| = 1.20425399e+00) ==> Suspected discontinuity encountered at r=1.73343117e+00 (|T^5| = 1.06802927e+00) ==> Suspected discontinuity encountered at r=3.76343117e+00 (|T^5| = 1.18377034e+00) ==> Suspected discontinuity encountered at r=3.77343117e+00 (|T^5| = 1.20727240e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10398682e+00 -1.77843326e+00 31 62 none Cutoff separation: 7.82561853e+00 -1.78642597e-11 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.78642597e-11 yes 1st-Deriv 9.91505156e-11 yes 2nd-Deriv -5.62916575e-10 yes 3rd-Deriv 3.26906692e-09 yes C o n t i n u i t y Checking continuity for r = [1.05199,7.82562] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoNi.dat") ==> Suspected discontinuity encountered at r=1.07199341e+00 (|T^5| = 1.90346287e+00) ==> Suspected discontinuity encountered at r=1.08199341e+00 (|T^5| = 1.23521984e+00) ==> Suspected discontinuity encountered at r=1.10199341e+00 (|T^5| = 6.91836983e+00) ==> Suspected discontinuity encountered at r=1.11199341e+00 (|T^5| = 2.77109717e+01) ==> Suspected discontinuity encountered at r=1.12199341e+00 (|T^5| = 4.31225043e+01) ==> Suspected discontinuity encountered at r=1.13199341e+00 (|T^5| = 3.01734849e+01) ==> Suspected discontinuity encountered at r=1.14199341e+00 (|T^5| = 2.17243515e+01) ==> Suspected discontinuity encountered at r=1.15199341e+00 (|T^5| = 5.56297128e+01) ==> Suspected discontinuity encountered at r=1.16199341e+00 (|T^5| = 8.53012721e+01) ==> Suspected discontinuity encountered at r=1.17199341e+00 (|T^5| = 5.81921222e+01) ==> Suspected discontinuity encountered at r=1.18199341e+00 (|T^5| = 1.46725057e+01) ==> Suspected discontinuity encountered at r=1.23199341e+00 (|T^5| = 1.06985910e+00) ==> Suspected discontinuity encountered at r=1.24199341e+00 (|T^5| = 1.07998590e+00) ==> Suspected discontinuity encountered at r=1.31199341e+00 (|T^5| = 1.30883045e+00) ==> Suspected discontinuity encountered at r=1.32199341e+00 (|T^5| = 1.51002960e+00) ==> Suspected discontinuity encountered at r=1.33199341e+00 (|T^5| = 1.51963928e+00) ==> Suspected discontinuity encountered at r=1.34199341e+00 (|T^5| = 1.33120953e+00) ==> Suspected discontinuity encountered at r=1.40199341e+00 (|T^5| = 1.30644424e+00) ==> Suspected discontinuity encountered at r=1.41199341e+00 (|T^5| = 1.53522545e+00) ==> Suspected discontinuity encountered at r=1.42199341e+00 (|T^5| = 1.56941231e+00) ==> Suspected discontinuity encountered at r=1.43199341e+00 (|T^5| = 1.40236159e+00) ==> Suspected discontinuity encountered at r=1.44199341e+00 (|T^5| = 1.07267259e+00) ==> Suspected discontinuity encountered at r=1.49199341e+00 (|T^5| = 1.13850629e+00) ==> Suspected discontinuity encountered at r=1.50199341e+00 (|T^5| = 1.37350608e+00) ==> Suspected discontinuity encountered at r=1.51199341e+00 (|T^5| = 1.43410615e+00) ==> Suspected discontinuity encountered at r=1.52199341e+00 (|T^5| = 1.30900222e+00) ==> Suspected discontinuity encountered at r=1.53199341e+00 (|T^5| = 1.03039761e+00) ==> Suspected discontinuity encountered at r=1.59199341e+00 (|T^5| = 1.14336602e+00) ==> Suspected discontinuity encountered at r=1.60199341e+00 (|T^5| = 1.22123218e+00) ==> Suspected discontinuity encountered at r=1.61199341e+00 (|T^5| = 1.14092122e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47351383e+00 -1.19921642e+00 32 64 none Cutoff separation: 7.82561853e+00 -2.01474922e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.01474922e-07 yes 1st-Deriv 1.08238862e-06 ** NO ** 2nd-Deriv -5.96553882e-06 ** NO ** 3rd-Deriv 3.37184920e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23676,7.82562] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoPb.dat") ==> Suspected discontinuity encountered at r=1.60675691e+00 (|T^5| = 1.27263055e+00) ==> Suspected discontinuity encountered at r=1.62675691e+00 (|T^5| = 1.58025842e+01) ==> Suspected discontinuity encountered at r=1.63675691e+00 (|T^5| = 3.93189433e+01) ==> Suspected discontinuity encountered at r=1.64675691e+00 (|T^5| = 3.87815124e+01) ==> Suspected discontinuity encountered at r=1.65675691e+00 (|T^5| = 1.69880953e+01) ==> Suspected discontinuity encountered at r=1.66675691e+00 (|T^5| = 2.14355770e+00) ==> Suspected discontinuity encountered at r=1.77675691e+00 (|T^5| = 2.68419213e+00) ==> Suspected discontinuity encountered at r=1.78675691e+00 (|T^5| = 1.61735705e+01) ==> Suspected discontinuity encountered at r=1.79675691e+00 (|T^5| = 3.44918473e+01) ==> Suspected discontinuity encountered at r=1.80675691e+00 (|T^5| = 3.62812476e+01) ==> Suspected discontinuity encountered at r=1.81675691e+00 (|T^5| = 1.89006180e+01) ==> Suspected discontinuity encountered at r=1.82675691e+00 (|T^5| = 4.03411568e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27465565e+00 -1.35439261e+00 31 62 none Cutoff separation: 7.82561853e+00 -6.67119159e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -6.67119159e-11 yes 1st-Deriv 3.50432088e-10 yes 2nd-Deriv -1.88457961e-09 yes 3rd-Deriv 1.03762540e-08 yes C o n t i n u i t y Checking continuity for r = [1.13733,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoPd.dat") ==> Suspected discontinuity encountered at r=1.15732783e+00 (|T^5| = 1.74900252e+02) ==> Suspected discontinuity encountered at r=1.16732783e+00 (|T^5| = 1.44906624e+02) ==> Suspected discontinuity encountered at r=1.17732783e+00 (|T^5| = 6.66318690e+01) ==> Suspected discontinuity encountered at r=1.18732783e+00 (|T^5| = 1.20250778e+01) ==> Suspected discontinuity encountered at r=1.26732783e+00 (|T^5| = 1.04358616e+00) ==> Suspected discontinuity encountered at r=1.27732783e+00 (|T^5| = 1.09284902e+01) ==> Suspected discontinuity encountered at r=1.28732783e+00 (|T^5| = 4.60791169e+01) ==> Suspected discontinuity encountered at r=1.29732783e+00 (|T^5| = 8.17475541e+01) ==> Suspected discontinuity encountered at r=1.30732783e+00 (|T^5| = 7.15294359e+01) ==> Suspected discontinuity encountered at r=1.31732783e+00 (|T^5| = 3.01889412e+01) ==> Suspected discontinuity encountered at r=1.32732783e+00 (|T^5| = 4.24754079e+00) ==> Suspected discontinuity encountered at r=1.33732783e+00 (|T^5| = 1.14211358e+00) ==> Suspected discontinuity encountered at r=1.34732783e+00 (|T^5| = 1.42821837e+00) ==> Suspected discontinuity encountered at r=1.35732783e+00 (|T^5| = 1.54492618e+00) ==> Suspected discontinuity encountered at r=1.36732783e+00 (|T^5| = 1.45925745e+00) ==> Suspected discontinuity encountered at r=1.37732783e+00 (|T^5| = 1.18750642e+00) ==> Suspected discontinuity encountered at r=1.42732783e+00 (|T^5| = 1.15235986e+00) ==> Suspected discontinuity encountered at r=1.43732783e+00 (|T^5| = 1.47779405e+00) ==> Suspected discontinuity encountered at r=1.44732783e+00 (|T^5| = 1.62366345e+00) ==> Suspected discontinuity encountered at r=1.45732783e+00 (|T^5| = 1.55931683e+00) ==> Suspected discontinuity encountered at r=1.46732783e+00 (|T^5| = 1.30003177e+00) ==> Suspected discontinuity encountered at r=1.51732783e+00 (|T^5| = 1.00423247e+00) ==> Suspected discontinuity encountered at r=1.52732783e+00 (|T^5| = 1.33219422e+00) ==> Suspected discontinuity encountered at r=1.53732783e+00 (|T^5| = 1.49807940e+00) ==> Suspected discontinuity encountered at r=1.54732783e+00 (|T^5| = 1.46910045e+00) ==> Suspected discontinuity encountered at r=1.55732783e+00 (|T^5| = 1.25484544e+00) ==> Suspected discontinuity encountered at r=1.61732783e+00 (|T^5| = 1.11605481e+00) ==> Suspected discontinuity encountered at r=1.62732783e+00 (|T^5| = 1.28574621e+00) ==> Suspected discontinuity encountered at r=1.63732783e+00 (|T^5| = 1.28920654e+00) ==> Suspected discontinuity encountered at r=1.64732783e+00 (|T^5| = 1.12931060e+00) ==> Suspected discontinuity encountered at r=1.71732783e+00 (|T^5| = 1.05409001e+00) ==> Suspected discontinuity encountered at r=1.72732783e+00 (|T^5| = 1.08181334e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30747991e+00 -1.10068227e+00 31 62 none Cutoff separation: 7.82561853e+00 -5.85625638e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.85625638e-10 yes 1st-Deriv 2.86131409e-09 yes 2nd-Deriv -1.43437034e-08 yes 3rd-Deriv 7.37627829e-08 yes C o n t i n u i t y Checking continuity for r = [1.15374,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoPt.dat") ==> Suspected discontinuity encountered at r=1.17373995e+00 (|T^5| = 1.20362608e+00) ==> Suspected discontinuity encountered at r=1.69373995e+00 (|T^5| = 1.59121485e+00) ==> Suspected discontinuity encountered at r=1.70373995e+00 (|T^5| = 1.35123336e+01) ==> Suspected discontinuity encountered at r=1.71373995e+00 (|T^5| = 4.15213577e+01) ==> Suspected discontinuity encountered at r=1.72373995e+00 (|T^5| = 5.69898320e+01) ==> Suspected discontinuity encountered at r=1.73373995e+00 (|T^5| = 3.64440025e+01) ==> Suspected discontinuity encountered at r=1.74373995e+00 (|T^5| = 8.75139818e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21299509e+00 -2.80650304e+00 31 63 none Cutoff separation: 7.82561853e+00 -3.46733789e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -3.46733789e-11 yes 1st-Deriv 1.77939488e-10 yes 2nd-Deriv -9.43591153e-10 yes 3rd-Deriv 5.16810370e-09 yes C o n t i n u i t y Checking continuity for r = [1.10650,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoTa.dat") ==> Suspected discontinuity encountered at r=1.12649754e+00 (|T^5| = 2.68205141e+00) ==> Suspected discontinuity encountered at r=1.13649754e+00 (|T^5| = 2.16404211e+00) ==> Suspected discontinuity encountered at r=1.14649754e+00 (|T^5| = 1.51343807e+00) ==> Suspected discontinuity encountered at r=1.36649754e+00 (|T^5| = 6.67633394e+00) ==> Suspected discontinuity encountered at r=1.37649754e+00 (|T^5| = 3.31461147e+01) ==> Suspected discontinuity encountered at r=1.38649754e+00 (|T^5| = 6.09869555e+01) ==> Suspected discontinuity encountered at r=1.39649754e+00 (|T^5| = 5.43871754e+01) ==> Suspected discontinuity encountered at r=1.40649754e+00 (|T^5| = 2.31208715e+01) ==> Suspected discontinuity encountered at r=1.41649754e+00 (|T^5| = 3.06423220e+00) ==> Suspected discontinuity encountered at r=1.46649754e+00 (|T^5| = 1.16552597e+00) ==> Suspected discontinuity encountered at r=1.47649754e+00 (|T^5| = 1.46919389e+00) ==> Suspected discontinuity encountered at r=1.48649754e+00 (|T^5| = 1.59342174e+00) ==> Suspected discontinuity encountered at r=1.49649754e+00 (|T^5| = 1.50984267e+00) ==> Suspected discontinuity encountered at r=1.50649754e+00 (|T^5| = 1.23800213e+00) ==> Suspected discontinuity encountered at r=1.55649754e+00 (|T^5| = 1.84540028e+01) ==> Suspected discontinuity encountered at r=1.56649754e+00 (|T^5| = 8.41882124e+01) ==> Suspected discontinuity encountered at r=1.57649754e+00 (|T^5| = 1.58251033e+02) ==> Suspected discontinuity encountered at r=1.58649754e+00 (|T^5| = 1.48847245e+02) ==> Suspected discontinuity encountered at r=1.59649754e+00 (|T^5| = 7.00095422e+01) ==> Suspected discontinuity encountered at r=1.60649754e+00 (|T^5| = 1.35849000e+01) ==> Suspected discontinuity encountered at r=1.65649754e+00 (|T^5| = 1.13784644e+00) ==> Suspected discontinuity encountered at r=1.66649754e+00 (|T^5| = 1.29247016e+00) ==> Suspected discontinuity encountered at r=1.67649754e+00 (|T^5| = 1.27883096e+00) ==> Suspected discontinuity encountered at r=1.68649754e+00 (|T^5| = 1.10327395e+00) ==> Suspected discontinuity encountered at r=1.75649754e+00 (|T^5| = 1.06841888e+00) ==> Suspected discontinuity encountered at r=1.76649754e+00 (|T^5| = 1.08162477e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24235243e+00 -2.00654455e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.23336838e-07 yes 2nd-Deriv 3.76014111e-06 ** NO ** 3rd-Deriv -1.02272451e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12118,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoTi.dat") ==> Suspected discontinuity encountered at r=1.14117621e+00 (|T^5| = 5.90391814e+00) ==> Suspected discontinuity encountered at r=1.15117621e+00 (|T^5| = 1.79214398e+01) ==> Suspected discontinuity encountered at r=1.16117621e+00 (|T^5| = 2.45834429e+01) ==> Suspected discontinuity encountered at r=1.17117621e+00 (|T^5| = 1.55002791e+01) ==> Suspected discontinuity encountered at r=1.18117621e+00 (|T^5| = 1.25087175e+01) ==> Suspected discontinuity encountered at r=1.19117621e+00 (|T^5| = 3.54134631e+01) ==> Suspected discontinuity encountered at r=1.20117621e+00 (|T^5| = 5.03071038e+01) ==> Suspected discontinuity encountered at r=1.21117621e+00 (|T^5| = 2.79542880e+01) ==> Suspected discontinuity encountered at r=1.22117621e+00 (|T^5| = 2.01036828e+00) ==> Suspected discontinuity encountered at r=1.23117621e+00 (|T^5| = 2.29270943e+00) ==> Suspected discontinuity encountered at r=1.32117621e+00 (|T^5| = 3.08094465e+00) ==> Suspected discontinuity encountered at r=1.33117621e+00 (|T^5| = 2.01976026e+01) ==> Suspected discontinuity encountered at r=1.34117621e+00 (|T^5| = 4.99192202e+01) ==> Suspected discontinuity encountered at r=1.35117621e+00 (|T^5| = 5.94446394e+01) ==> Suspected discontinuity encountered at r=1.36117621e+00 (|T^5| = 3.41556108e+01) ==> Suspected discontinuity encountered at r=1.37117621e+00 (|T^5| = 6.91468279e+00) ==> Suspected discontinuity encountered at r=1.38117621e+00 (|T^5| = 1.07244696e+00) ==> Suspected discontinuity encountered at r=1.44117621e+00 (|T^5| = 1.22319706e+00) ==> Suspected discontinuity encountered at r=1.45117621e+00 (|T^5| = 1.40868729e+00) ==> Suspected discontinuity encountered at r=1.46117621e+00 (|T^5| = 1.41487613e+00) ==> Suspected discontinuity encountered at r=1.47117621e+00 (|T^5| = 1.23817778e+00) ==> Suspected discontinuity encountered at r=1.53117621e+00 (|T^5| = 1.13355875e+00) ==> Suspected discontinuity encountered at r=1.54117621e+00 (|T^5| = 1.33478382e+00) ==> Suspected discontinuity encountered at r=1.55117621e+00 (|T^5| = 1.36537032e+00) ==> Suspected discontinuity encountered at r=1.56117621e+00 (|T^5| = 1.22095414e+00) ==> Suspected discontinuity encountered at r=1.63117621e+00 (|T^5| = 1.16059652e+00) ==> Suspected discontinuity encountered at r=1.64117621e+00 (|T^5| = 1.21456809e+00) ==> Suspected discontinuity encountered at r=1.65117621e+00 (|T^5| = 1.11147149e+00) ==> Suspected discontinuity encountered at r=1.73117621e+00 (|T^5| = 1.02569252e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23111758e+00 -2.74800496e+00 31 62 none Cutoff separation: 7.82561853e+00 -2.13731223e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.13731223e-11 yes 1st-Deriv 1.18394214e-10 yes 2nd-Deriv -6.71918482e-10 yes 3rd-Deriv 3.90567377e-09 yes C o n t i n u i t y Checking continuity for r = [1.11556,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoW.dat") ==> Suspected discontinuity encountered at r=1.23555879e+00 (|T^5| = 1.35166278e+00) ==> Suspected discontinuity encountered at r=1.24555879e+00 (|T^5| = 1.70402397e+00) ==> Suspected discontinuity encountered at r=1.25555879e+00 (|T^5| = 1.87881132e+00) ==> Suspected discontinuity encountered at r=1.26555879e+00 (|T^5| = 1.80918932e+00) ==> Suspected discontinuity encountered at r=1.27555879e+00 (|T^5| = 1.48635179e+00) ==> Suspected discontinuity encountered at r=1.31555879e+00 (|T^5| = 1.23279327e+00) ==> Suspected discontinuity encountered at r=1.32555879e+00 (|T^5| = 1.93379685e+00) ==> Suspected discontinuity encountered at r=1.33555879e+00 (|T^5| = 2.46347091e+00) ==> Suspected discontinuity encountered at r=1.34555879e+00 (|T^5| = 2.70408379e+00) ==> Suspected discontinuity encountered at r=1.35555879e+00 (|T^5| = 2.59256066e+00) ==> Suspected discontinuity encountered at r=1.36555879e+00 (|T^5| = 2.15066371e+00) ==> Suspected discontinuity encountered at r=1.37555879e+00 (|T^5| = 1.46810271e+00) ==> Suspected discontinuity encountered at r=1.40555879e+00 (|T^5| = 1.13562280e+00) ==> Suspected discontinuity encountered at r=1.41555879e+00 (|T^5| = 1.92276411e+00) ==> Suspected discontinuity encountered at r=1.42555879e+00 (|T^5| = 2.51733069e+00) ==> Suspected discontinuity encountered at r=1.43555879e+00 (|T^5| = 2.81084279e+00) ==> Suspected discontinuity encountered at r=1.44555879e+00 (|T^5| = 2.43252170e+01) ==> Suspected discontinuity encountered at r=1.45555879e+00 (|T^5| = 1.13962251e+02) ==> Suspected discontinuity encountered at r=1.46555879e+00 (|T^5| = 2.32789115e+02) ==> Suspected discontinuity encountered at r=1.47555879e+00 (|T^5| = 2.40287778e+02) ==> Suspected discontinuity encountered at r=1.48555879e+00 (|T^5| = 1.24091897e+02) ==> Suspected discontinuity encountered at r=1.49555879e+00 (|T^5| = 2.48689666e+01) ==> Suspected discontinuity encountered at r=1.50555879e+00 (|T^5| = 1.65839366e+00) ==> Suspected discontinuity encountered at r=1.51555879e+00 (|T^5| = 2.25290173e+00) ==> Suspected discontinuity encountered at r=1.52555879e+00 (|T^5| = 2.57475124e+00) ==> Suspected discontinuity encountered at r=1.53555879e+00 (|T^5| = 2.56245729e+00) ==> Suspected discontinuity encountered at r=1.54555879e+00 (|T^5| = 2.22498199e+00) ==> Suspected discontinuity encountered at r=1.55555879e+00 (|T^5| = 1.64296249e+00) ==> Suspected discontinuity encountered at r=1.59555879e+00 (|T^5| = 1.32232892e+00) ==> Suspected discontinuity encountered at r=1.60555879e+00 (|T^5| = 1.87065125e+00) ==> Suspected discontinuity encountered at r=1.62555879e+00 (|T^5| = 1.17092343e+01) ==> Suspected discontinuity encountered at r=1.63555879e+00 (|T^5| = 3.77287605e+01) ==> Suspected discontinuity encountered at r=1.64555879e+00 (|T^5| = 5.06485559e+01) ==> Suspected discontinuity encountered at r=1.65555879e+00 (|T^5| = 3.17296322e+01) ==> Suspected discontinuity encountered at r=1.66555879e+00 (|T^5| = 7.66178040e+00) ==> Suspected discontinuity encountered at r=1.69555879e+00 (|T^5| = 1.47942701e+00) ==> Suspected discontinuity encountered at r=1.70555879e+00 (|T^5| = 1.78435027e+00) ==> Suspected discontinuity encountered at r=1.71555879e+00 (|T^5| = 1.85997951e+00) ==> Suspected discontinuity encountered at r=1.72555879e+00 (|T^5| = 1.69550731e+00) ==> Suspected discontinuity encountered at r=1.73555879e+00 (|T^5| = 1.33485119e+00) ==> Suspected discontinuity encountered at r=1.78555879e+00 (|T^5| = 1.12661865e+00) ==> Suspected discontinuity encountered at r=1.79555879e+00 (|T^5| = 1.39998853e+00) ==> Suspected discontinuity encountered at r=1.80555879e+00 (|T^5| = 1.49544668e+00) ==> Suspected discontinuity encountered at r=1.81555879e+00 (|T^5| = 1.39677120e+00) ==> Suspected discontinuity encountered at r=1.82555879e+00 (|T^5| = 1.13171254e+00) ==> Suspected discontinuity encountered at r=1.88555879e+00 (|T^5| = 1.06894799e+00) ==> Suspected discontinuity encountered at r=1.89555879e+00 (|T^5| = 1.17100881e+00) ==> Suspected discontinuity encountered at r=1.90555879e+00 (|T^5| = 1.11994881e+00) ==> Suspected discontinuity encountered at r=3.79555879e+00 (|T^5| = 1.82770360e+00) ==> Suspected discontinuity encountered at r=3.80555879e+00 (|T^5| = 3.67319000e+00) ==> Suspected discontinuity encountered at r=3.81555879e+00 (|T^5| = 3.75576434e+00) ==> Suspected discontinuity encountered at r=3.82555879e+00 (|T^5| = 1.98894327e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30702178e+00 -2.50697747e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.98143897e-05 ** NO ** 2nd-Deriv 2.54424065e-04 ** NO ** 3rd-Deriv -1.23857468e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15351,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoZr.dat") ==> Suspected discontinuity encountered at r=1.17351089e+00 (|T^5| = 2.11543464e+00) ==> Suspected discontinuity encountered at r=1.18351089e+00 (|T^5| = 1.67987774e+00) ==> Suspected discontinuity encountered at r=1.19351089e+00 (|T^5| = 1.14502470e+00) ==> Suspected discontinuity encountered at r=1.32351089e+00 (|T^5| = 1.96312604e+00) ==> Suspected discontinuity encountered at r=1.33351089e+00 (|T^5| = 8.87428850e+00) ==> Suspected discontinuity encountered at r=1.34351089e+00 (|T^5| = 1.37560715e+01) ==> Suspected discontinuity encountered at r=1.35351089e+00 (|T^5| = 9.18844126e+00) ==> Suspected discontinuity encountered at r=1.36351089e+00 (|T^5| = 1.98343542e+00) ==> Suspected discontinuity encountered at r=1.52351089e+00 (|T^5| = 1.02067260e+00) ==> Suspected discontinuity encountered at r=1.53351089e+00 (|T^5| = 3.00564262e+00) ==> Suspected discontinuity encountered at r=1.54351089e+00 (|T^5| = 7.58392568e+00) ==> Suspected discontinuity encountered at r=1.55351089e+00 (|T^5| = 7.64011167e+00) ==> Suspected discontinuity encountered at r=1.57351089e+00 (|T^5| = 3.13602278e+00) ==> Suspected discontinuity encountered at r=1.58351089e+00 (|T^5| = 1.54144406e+00) ==> Suspected discontinuity encountered at r=1.62351089e+00 (|T^5| = 1.04731170e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14004004e+00 -1.70997187e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -1.85305520e-11 yes 2nd-Deriv 8.63086979e-10 yes 3rd-Deriv -1.12007822e-07 yes C o n t i n u i t y Checking continuity for r = [1.07002,7.82562] at 676 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuFe.dat") ==> Suspected discontinuity encountered at r=1.25002002e+00 (|T^5| = 2.85953873e+00) ==> Suspected discontinuity encountered at r=1.26002002e+00 (|T^5| = 4.32442478e+00) ==> Suspected discontinuity encountered at r=1.27002002e+00 (|T^5| = 2.60431519e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuFe.dat") ==> Suspected discontinuity encountered at r=1.11002002e+00 (|T^5| = 2.21584000e+00) ==> Suspected discontinuity encountered at r=1.13002002e+00 (|T^5| = 2.28506260e+01) ==> Suspected discontinuity encountered at r=1.14002002e+00 (|T^5| = 4.43721934e+01) ==> Suspected discontinuity encountered at r=1.15002002e+00 (|T^5| = 3.27146758e+01) ==> Suspected discontinuity encountered at r=1.16002002e+00 (|T^5| = 7.83295882e+00) ==> Suspected discontinuity encountered at r=1.20002002e+00 (|T^5| = 1.00384064e+00) ==> Suspected discontinuity encountered at r=1.21002002e+00 (|T^5| = 1.67156581e+00) ==> Suspected discontinuity encountered at r=1.22002002e+00 (|T^5| = 2.22508698e+00) ==> Suspected discontinuity encountered at r=1.23002002e+00 (|T^5| = 2.54691036e+00) ==> Suspected discontinuity encountered at r=1.24002002e+00 (|T^5| = 3.36739912e+02) ==> Suspected discontinuity encountered at r=1.25002002e+00 (|T^5| = 1.72507337e+03) ==> Suspected discontinuity encountered at r=1.26002002e+00 (|T^5| = 3.51820416e+03) ==> Suspected discontinuity encountered at r=1.27002002e+00 (|T^5| = 3.58804979e+03) ==> Suspected discontinuity encountered at r=1.28002002e+00 (|T^5| = 1.83110299e+03) ==> Suspected discontinuity encountered at r=1.29002002e+00 (|T^5| = 3.74945296e+02) ==> Suspected discontinuity encountered at r=1.30002002e+00 (|T^5| = 1.79456174e+00) ==> Suspected discontinuity encountered at r=1.31002002e+00 (|T^5| = 2.46408980e+00) ==> Suspected discontinuity encountered at r=1.32002002e+00 (|T^5| = 2.85842287e+00) ==> Suspected discontinuity encountered at r=1.33002002e+00 (|T^5| = 2.88945337e+00) ==> Suspected discontinuity encountered at r=1.34002002e+00 (|T^5| = 2.54869992e+00) ==> Suspected discontinuity encountered at r=1.35002002e+00 (|T^5| = 1.90725397e+00) ==> Suspected discontinuity encountered at r=1.36002002e+00 (|T^5| = 1.08363860e+00) ==> Suspected discontinuity encountered at r=1.38002002e+00 (|T^5| = 4.81266652e+00) ==> Suspected discontinuity encountered at r=1.39002002e+00 (|T^5| = 2.60348894e+01) ==> Suspected discontinuity encountered at r=1.40002002e+00 (|T^5| = 5.97694321e+01) ==> Suspected discontinuity encountered at r=1.41002002e+00 (|T^5| = 6.93181921e+01) ==> Suspected discontinuity encountered at r=1.42002002e+00 (|T^5| = 4.09257371e+01) ==> Suspected discontinuity encountered at r=1.43002002e+00 (|T^5| = 1.11313118e+01) ==> Suspected discontinuity encountered at r=1.44002002e+00 (|T^5| = 1.89222754e+00) ==> Suspected discontinuity encountered at r=1.45002002e+00 (|T^5| = 1.15728196e+00) ==> Suspected discontinuity encountered at r=1.48002002e+00 (|T^5| = 1.21464046e+00) ==> Suspected discontinuity encountered at r=1.49002002e+00 (|T^5| = 1.82963621e+00) ==> Suspected discontinuity encountered at r=1.50002002e+00 (|T^5| = 2.23336903e+00) ==> Suspected discontinuity encountered at r=1.51002002e+00 (|T^5| = 2.35149513e+00) ==> Suspected discontinuity encountered at r=1.52002002e+00 (|T^5| = 2.16418565e+00) ==> Suspected discontinuity encountered at r=1.53002002e+00 (|T^5| = 1.71953431e+00) ==> Suspected discontinuity encountered at r=1.54002002e+00 (|T^5| = 1.11303145e+00) ==> Suspected discontinuity encountered at r=1.58002002e+00 (|T^5| = 1.41455228e+00) ==> Suspected discontinuity encountered at r=1.59002002e+00 (|T^5| = 1.78191764e+00) ==> Suspected discontinuity encountered at r=1.60002002e+00 (|T^5| = 1.92077976e+00) ==> Suspected discontinuity encountered at r=1.61002002e+00 (|T^5| = 1.80823455e+00) ==> Suspected discontinuity encountered at r=1.62002002e+00 (|T^5| = 1.47734104e+00) ==> Suspected discontinuity encountered at r=1.63002002e+00 (|T^5| = 1.00360749e+00) ==> Suspected discontinuity encountered at r=1.67002002e+00 (|T^5| = 1.04905322e+00) ==> Suspected discontinuity encountered at r=1.68002002e+00 (|T^5| = 1.36694096e+00) ==> Suspected discontinuity encountered at r=1.69002002e+00 (|T^5| = 1.51037686e+00) ==> Suspected discontinuity encountered at r=1.70002002e+00 (|T^5| = 1.45604514e+00) ==> Suspected discontinuity encountered at r=1.71002002e+00 (|T^5| = 1.22251698e+00) ==> Suspected discontinuity encountered at r=1.77002002e+00 (|T^5| = 1.01765126e+00) ==> Suspected discontinuity encountered at r=1.78002002e+00 (|T^5| = 1.15425898e+00) ==> Suspected discontinuity encountered at r=1.79002002e+00 (|T^5| = 1.13924666e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55033071e+00 -7.94396878e-01 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.02914023e-06 ** NO ** 2nd-Deriv 1.74995209e-05 ** NO ** 3rd-Deriv 4.21765792e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27517,7.82562] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuMg.dat") ==> Suspected discontinuity encountered at r=1.35516536e+00 (|T^5| = 1.07019161e+00) ==> Suspected discontinuity encountered at r=1.36516536e+00 (|T^5| = 1.15965140e+00) ==> Suspected discontinuity encountered at r=1.37516536e+00 (|T^5| = 1.10397814e+00) ==> Suspected discontinuity encountered at r=1.44516536e+00 (|T^5| = 1.26298424e+00) ==> Suspected discontinuity encountered at r=1.45516536e+00 (|T^5| = 1.38874855e+00) ==> Suspected discontinuity encountered at r=1.46516536e+00 (|T^5| = 1.33296070e+00) ==> Suspected discontinuity encountered at r=1.47516536e+00 (|T^5| = 1.10713168e+00) ==> Suspected discontinuity encountered at r=1.53516536e+00 (|T^5| = 1.44235378e+00) ==> Suspected discontinuity encountered at r=1.54516536e+00 (|T^5| = 1.79634914e+01) ==> Suspected discontinuity encountered at r=1.55516536e+00 (|T^5| = 9.99505206e+01) ==> Suspected discontinuity encountered at r=1.56516536e+00 (|T^5| = 2.06786445e+02) ==> Suspected discontinuity encountered at r=1.57516536e+00 (|T^5| = 2.11753030e+02) ==> Suspected discontinuity encountered at r=1.58516536e+00 (|T^5| = 1.08250576e+02) ==> Suspected discontinuity encountered at r=1.59516536e+00 (|T^5| = 2.23548247e+01) ==> Suspected discontinuity encountered at r=1.62516536e+00 (|T^5| = 1.07195066e+00) ==> Suspected discontinuity encountered at r=1.63516536e+00 (|T^5| = 1.23170135e+00) ==> Suspected discontinuity encountered at r=1.64516536e+00 (|T^5| = 1.23136654e+00) ==> Suspected discontinuity encountered at r=1.65516536e+00 (|T^5| = 1.07413031e+00) ==> Suspected discontinuity encountered at r=1.73516536e+00 (|T^5| = 2.12168407e+00) ==> Suspected discontinuity encountered at r=1.74516536e+00 (|T^5| = 9.99068321e+00) ==> Suspected discontinuity encountered at r=1.75516536e+00 (|T^5| = 1.47075980e+01) ==> Suspected discontinuity encountered at r=1.76516536e+00 (|T^5| = 9.26555850e+00) ==> Suspected discontinuity encountered at r=1.77516536e+00 (|T^5| = 1.92527036e+00) ==> Suspected discontinuity encountered at r=7.79516536e+00 (|T^5| = 6.58777217e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26937176e+00 -1.95969337e+00 31 62 none Cutoff separation: 7.82561853e+00 -8.57022264e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -8.57022264e-12 yes 1st-Deriv 4.26902012e-11 yes 2nd-Deriv -2.17800738e-10 yes 3rd-Deriv 1.13799798e-09 yes C o n t i n u i t y Checking continuity for r = [1.13469,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuMo.dat") ==> Suspected discontinuity encountered at r=1.37468588e+00 (|T^5| = 2.34086534e+00) ==> Suspected discontinuity encountered at r=1.38468588e+00 (|T^5| = 3.81318944e+00) ==> Suspected discontinuity encountered at r=1.39468588e+00 (|T^5| = 2.79088089e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuMo.dat") ==> Suspected discontinuity encountered at r=1.36468588e+00 (|T^5| = 6.05452858e+01) ==> Suspected discontinuity encountered at r=1.37468588e+00 (|T^5| = 3.19814792e+02) ==> Suspected discontinuity encountered at r=1.38468588e+00 (|T^5| = 6.71236633e+02) ==> Suspected discontinuity encountered at r=1.39468588e+00 (|T^5| = 7.03559059e+02) ==> Suspected discontinuity encountered at r=1.40468588e+00 (|T^5| = 3.68372923e+02) ==> Suspected discontinuity encountered at r=1.41468588e+00 (|T^5| = 7.68380453e+01) ==> Suspected discontinuity encountered at r=1.47468588e+00 (|T^5| = 1.08432197e+00) ==> Suspected discontinuity encountered at r=1.48468588e+00 (|T^5| = 1.07674526e+00) ==> Suspected discontinuity encountered at r=1.54468588e+00 (|T^5| = 1.31715281e+01) ==> Suspected discontinuity encountered at r=1.55468588e+00 (|T^5| = 6.54128370e+01) ==> Suspected discontinuity encountered at r=1.56468588e+00 (|T^5| = 1.34126160e+02) ==> Suspected discontinuity encountered at r=1.57468588e+00 (|T^5| = 1.38406664e+02) ==> Suspected discontinuity encountered at r=1.58468588e+00 (|T^5| = 7.18569084e+01) ==> Suspected discontinuity encountered at r=1.59468588e+00 (|T^5| = 1.53679818e+01) ----------------------------------------------------------------------------------------------------- DIMER Cu--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15535220e+00 -1.46937750e+00 31 62 none Cutoff separation: 7.82561853e+00 -8.46021695e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -8.46021695e-12 yes 1st-Deriv 4.35458818e-11 yes 2nd-Deriv -2.29125807e-10 yes 3rd-Deriv 1.23243195e-09 yes C o n t i n u i t y Checking continuity for r = [1.07768,7.82562] at 675 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuNi.dat") ==> Suspected discontinuity encountered at r=1.09767610e+00 (|T^5| = 3.57142842e+00) ==> Suspected discontinuity encountered at r=1.10767610e+00 (|T^5| = 2.57966381e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuNi.dat") ==> Suspected discontinuity encountered at r=1.09767610e+00 (|T^5| = 4.15655151e+02) ==> Suspected discontinuity encountered at r=1.10767610e+00 (|T^5| = 2.30769288e+02) ==> Suspected discontinuity encountered at r=1.11767610e+00 (|T^5| = 5.09169835e+01) ==> Suspected discontinuity encountered at r=1.23767610e+00 (|T^5| = 3.44771068e+01) ==> Suspected discontinuity encountered at r=1.24767610e+00 (|T^5| = 1.68514770e+02) ==> Suspected discontinuity encountered at r=1.25767610e+00 (|T^5| = 3.31431252e+02) ==> Suspected discontinuity encountered at r=1.26767610e+00 (|T^5| = 3.25919613e+02) ==> Suspected discontinuity encountered at r=1.27767610e+00 (|T^5| = 1.60158124e+02) ==> Suspected discontinuity encountered at r=1.28767610e+00 (|T^5| = 3.14712135e+01) ----------------------------------------------------------------------------------------------------- DIMER Cu--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48825271e+00 -1.09691134e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.41243045e-06 ** NO ** 2nd-Deriv 1.06982406e-04 ** NO ** 3rd-Deriv 1.36713465e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24413,7.82562] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuPb.dat") ==> Suspected discontinuity encountered at r=1.26412635e+00 (|T^5| = 2.62874029e+01) ==> Suspected discontinuity encountered at r=1.27412635e+00 (|T^5| = 1.45635185e+01) ==> Suspected discontinuity encountered at r=1.28412635e+00 (|T^5| = 3.06932584e+00) ==> Suspected discontinuity encountered at r=1.44412635e+00 (|T^5| = 2.77086990e+01) ==> Suspected discontinuity encountered at r=1.45412635e+00 (|T^5| = 1.41334771e+02) ==> Suspected discontinuity encountered at r=1.46412635e+00 (|T^5| = 2.86938280e+02) ==> Suspected discontinuity encountered at r=1.47412635e+00 (|T^5| = 2.90214843e+02) ==> Suspected discontinuity encountered at r=1.48412635e+00 (|T^5| = 1.45442764e+02) ==> Suspected discontinuity encountered at r=1.49412635e+00 (|T^5| = 2.81828479e+01) ==> Suspected discontinuity encountered at r=1.63412635e+00 (|T^5| = 9.30029459e+00) ==> Suspected discontinuity encountered at r=1.64412635e+00 (|T^5| = 2.32933093e+01) ==> Suspected discontinuity encountered at r=1.65412635e+00 (|T^5| = 2.61624269e+01) ==> Suspected discontinuity encountered at r=1.66412635e+00 (|T^5| = 1.40752664e+01) ==> Suspected discontinuity encountered at r=1.67412635e+00 (|T^5| = 3.04865211e+00) ==> Suspected discontinuity encountered at r=7.79412635e+00 (|T^5| = 4.09838824e+01) ----------------------------------------------------------------------------------------------------- DIMER Cu--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31692437e+00 -1.16979945e+00 31 62 none Cutoff separation: 7.82561853e+00 -5.91988123e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.91988123e-11 yes 1st-Deriv 3.05391547e-10 yes 2nd-Deriv -1.61113707e-09 yes 3rd-Deriv 8.69202752e-09 yes C o n t i n u i t y Checking continuity for r = [1.15846,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuPd.dat") ==> Suspected discontinuity encountered at r=1.28846218e+00 (|T^5| = 4.56479442e+00) ==> Suspected discontinuity encountered at r=1.29846218e+00 (|T^5| = 1.40139871e+01) ==> Suspected discontinuity encountered at r=1.30846218e+00 (|T^5| = 1.98938270e+01) ==> Suspected discontinuity encountered at r=1.31846218e+00 (|T^5| = 1.37562945e+01) ==> Suspected discontinuity encountered at r=1.32846218e+00 (|T^5| = 4.21255567e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41250722e+00 -9.40943500e-01 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.37624498e-10 yes 2nd-Deriv 2.81770398e-07 yes 3rd-Deriv -3.78018613e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20625,7.82562] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuPt.dat") ==> Suspected discontinuity encountered at r=1.24625361e+00 (|T^5| = 1.26089629e+01) ==> Suspected discontinuity encountered at r=1.25625361e+00 (|T^5| = 6.15074721e+01) ==> Suspected discontinuity encountered at r=1.26625361e+00 (|T^5| = 1.24775604e+02) ==> Suspected discontinuity encountered at r=1.27625361e+00 (|T^5| = 1.27042348e+02) ==> Suspected discontinuity encountered at r=1.28625361e+00 (|T^5| = 6.46372253e+01) ==> Suspected discontinuity encountered at r=1.29625361e+00 (|T^5| = 1.29543378e+01) ==> Suspected discontinuity encountered at r=1.53625361e+00 (|T^5| = 6.68725993e+00) ==> Suspected discontinuity encountered at r=1.54625361e+00 (|T^5| = 2.66325162e+01) ==> Suspected discontinuity encountered at r=1.55625361e+00 (|T^5| = 4.09918055e+01) ==> Suspected discontinuity encountered at r=1.56625361e+00 (|T^5| = 2.84351333e+01) ==> Suspected discontinuity encountered at r=1.57625361e+00 (|T^5| = 7.56746199e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29269693e+00 -2.32845846e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.86202237e-11 yes 2nd-Deriv 9.98458054e-09 yes 3rd-Deriv -1.09468023e-07 yes C o n t i n u i t y Checking continuity for r = [1.14635,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuTa.dat") ==> Suspected discontinuity encountered at r=1.53634846e+00 (|T^5| = 1.82734324e+00) ==> Suspected discontinuity encountered at r=1.54634846e+00 (|T^5| = 2.82591629e+00) ==> Suspected discontinuity encountered at r=1.55634846e+00 (|T^5| = 1.85714923e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuTa.dat") ==> Suspected discontinuity encountered at r=1.49634846e+00 (|T^5| = 1.04222153e+00) ==> Suspected discontinuity encountered at r=1.52634846e+00 (|T^5| = 1.25559500e+02) ==> Suspected discontinuity encountered at r=1.53634846e+00 (|T^5| = 6.43362604e+02) ==> Suspected discontinuity encountered at r=1.54634846e+00 (|T^5| = 1.31513205e+03) ==> Suspected discontinuity encountered at r=1.55634846e+00 (|T^5| = 1.34461631e+03) ==> Suspected discontinuity encountered at r=1.56634846e+00 (|T^5| = 6.88082113e+02) ==> Suspected discontinuity encountered at r=1.57634846e+00 (|T^5| = 1.41635341e+02) ==> Suspected discontinuity encountered at r=1.58634846e+00 (|T^5| = 1.05988036e+00) ==> Suspected discontinuity encountered at r=1.71634846e+00 (|T^5| = 2.41293026e+01) ==> Suspected discontinuity encountered at r=1.72634846e+00 (|T^5| = 1.17670502e+02) ==> Suspected discontinuity encountered at r=1.73634846e+00 (|T^5| = 2.31545972e+02) ==> Suspected discontinuity encountered at r=1.74634846e+00 (|T^5| = 2.27568640e+02) ==> Suspected discontinuity encountered at r=1.75634846e+00 (|T^5| = 1.11358738e+02) ==> Suspected discontinuity encountered at r=1.76634846e+00 (|T^5| = 2.11675322e+01) ----------------------------------------------------------------------------------------------------- DIMER Cu--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29840345e+00 -1.70906874e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.37010403e-07 yes 2nd-Deriv 3.61031723e-06 ** NO ** 3rd-Deriv -9.53281209e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14920,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuTi.dat") ==> Suspected discontinuity encountered at r=1.30920172e+00 (|T^5| = 1.82164774e+00) ==> Suspected discontinuity encountered at r=1.31920172e+00 (|T^5| = 2.94189870e+00) ==> Suspected discontinuity encountered at r=1.32920172e+00 (|T^5| = 2.11170262e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuTi.dat") ==> Suspected discontinuity encountered at r=1.16920172e+00 (|T^5| = 1.39359220e+00) ==> Suspected discontinuity encountered at r=1.17920172e+00 (|T^5| = 1.41326412e+00) ==> Suspected discontinuity encountered at r=1.18920172e+00 (|T^5| = 1.24928318e+00) ==> Suspected discontinuity encountered at r=1.28920172e+00 (|T^5| = 2.85316718e+00) ==> Suspected discontinuity encountered at r=1.29920172e+00 (|T^5| = 2.85297614e+01) ==> Suspected discontinuity encountered at r=1.30920172e+00 (|T^5| = 8.67416210e+01) ==> Suspected discontinuity encountered at r=1.31920172e+00 (|T^5| = 1.17685357e+02) ==> Suspected discontinuity encountered at r=1.32920172e+00 (|T^5| = 7.48782468e+01) ==> Suspected discontinuity encountered at r=1.33920172e+00 (|T^5| = 1.80541670e+01) ==> Suspected discontinuity encountered at r=1.47920172e+00 (|T^5| = 8.82698042e+00) ==> Suspected discontinuity encountered at r=1.48920172e+00 (|T^5| = 4.34261622e+01) ==> Suspected discontinuity encountered at r=1.49920172e+00 (|T^5| = 9.00092202e+01) ==> Suspected discontinuity encountered at r=1.50920172e+00 (|T^5| = 9.36591073e+01) ==> Suspected discontinuity encountered at r=1.51920172e+00 (|T^5| = 4.85096478e+01) ==> Suspected discontinuity encountered at r=1.52920172e+00 (|T^5| = 9.51550356e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30167068e+00 -2.29103450e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -7.14691811e-12 yes 2nd-Deriv 4.20470542e-09 yes 3rd-Deriv -8.41703916e-08 yes C o n t i n u i t y Checking continuity for r = [1.15084,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuW.dat") ==> Suspected discontinuity encountered at r=1.60083534e+00 (|T^5| = 2.54479130e+00) ==> Suspected discontinuity encountered at r=1.61083534e+00 (|T^5| = 4.15668591e+00) ==> Suspected discontinuity encountered at r=1.62083534e+00 (|T^5| = 3.04566414e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuW.dat") ==> Suspected discontinuity encountered at r=1.29083534e+00 (|T^5| = 1.01529110e+00) ==> Suspected discontinuity encountered at r=1.36083534e+00 (|T^5| = 1.29026533e+00) ==> Suspected discontinuity encountered at r=1.37083534e+00 (|T^5| = 1.59414068e+00) ==> Suspected discontinuity encountered at r=1.38083534e+00 (|T^5| = 1.71163532e+00) ==> Suspected discontinuity encountered at r=1.39083534e+00 (|T^5| = 1.60688573e+00) ==> Suspected discontinuity encountered at r=1.40083534e+00 (|T^5| = 1.29437569e+00) ==> Suspected discontinuity encountered at r=1.45083534e+00 (|T^5| = 1.37384737e+00) ==> Suspected discontinuity encountered at r=1.46083534e+00 (|T^5| = 1.74024580e+00) ==> Suspected discontinuity encountered at r=1.47083534e+00 (|T^5| = 1.89448558e+00) ==> Suspected discontinuity encountered at r=1.48083534e+00 (|T^5| = 1.80168372e+00) ==> Suspected discontinuity encountered at r=1.49083534e+00 (|T^5| = 1.48418889e+00) ==> Suspected discontinuity encountered at r=1.50083534e+00 (|T^5| = 1.00835239e+00) ==> Suspected discontinuity encountered at r=1.54083534e+00 (|T^5| = 1.24430081e+00) ==> Suspected discontinuity encountered at r=1.55083534e+00 (|T^5| = 1.62383145e+00) ==> Suspected discontinuity encountered at r=1.56083534e+00 (|T^5| = 1.80563528e+00) ==> Suspected discontinuity encountered at r=1.57083534e+00 (|T^5| = 1.75315059e+00) ==> Suspected discontinuity encountered at r=1.58083534e+00 (|T^5| = 1.48061225e+00) ==> Suspected discontinuity encountered at r=1.59083534e+00 (|T^5| = 2.54325802e+01) ==> Suspected discontinuity encountered at r=1.60083534e+00 (|T^5| = 1.14697205e+02) ==> Suspected discontinuity encountered at r=1.61083534e+00 (|T^5| = 1.94486143e+02) ==> Suspected discontinuity encountered at r=1.62083534e+00 (|T^5| = 1.57297420e+02) ==> Suspected discontinuity encountered at r=1.63083534e+00 (|T^5| = 5.96125887e+01) ==> Suspected discontinuity encountered at r=1.64083534e+00 (|T^5| = 8.95681439e+00) ==> Suspected discontinuity encountered at r=1.65083534e+00 (|T^5| = 1.59406794e+00) ==> Suspected discontinuity encountered at r=1.66083534e+00 (|T^5| = 1.58115385e+00) ==> Suspected discontinuity encountered at r=1.67083534e+00 (|T^5| = 1.36837516e+00) ==> Suspected discontinuity encountered at r=1.68083534e+00 (|T^5| = 1.00703722e+00) ==> Suspected discontinuity encountered at r=1.73083534e+00 (|T^5| = 1.14070775e+00) ==> Suspected discontinuity encountered at r=1.74083534e+00 (|T^5| = 1.33328896e+00) ==> Suspected discontinuity encountered at r=1.75083534e+00 (|T^5| = 1.35374890e+00) ==> Suspected discontinuity encountered at r=1.76083534e+00 (|T^5| = 1.79337589e+01) ==> Suspected discontinuity encountered at r=1.77083534e+00 (|T^5| = 8.68410451e+01) ==> Suspected discontinuity encountered at r=1.78083534e+00 (|T^5| = 1.77160615e+02) ==> Suspected discontinuity encountered at r=1.79083534e+00 (|T^5| = 1.81771067e+02) ==> Suspected discontinuity encountered at r=1.80083534e+00 (|T^5| = 9.32053497e+01) ==> Suspected discontinuity encountered at r=1.81083534e+00 (|T^5| = 1.86433618e+01) ==> Suspected discontinuity encountered at r=1.83083534e+00 (|T^5| = 1.07256285e+00) ==> Suspected discontinuity encountered at r=1.84083534e+00 (|T^5| = 1.11459707e+00) ==> Suspected discontinuity encountered at r=1.85083534e+00 (|T^5| = 1.01310557e+00) ----------------------------------------------------------------------------------------------------- DIMER Cu--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37954739e+00 -2.14604294e+00 32 65 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.09682962e-05 ** NO ** 2nd-Deriv 2.40786283e-04 ** NO ** 3rd-Deriv -1.23884121e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18977,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuZr.dat") ==> Suspected discontinuity encountered at r=1.50977370e+00 (|T^5| = 1.51215393e+00) ==> Suspected discontinuity encountered at r=1.51977370e+00 (|T^5| = 2.42930810e+00) ==> Suspected discontinuity encountered at r=1.52977370e+00 (|T^5| = 1.73124448e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuZr.dat") ==> Suspected discontinuity encountered at r=1.22977370e+00 (|T^5| = 1.08086459e+00) ==> Suspected discontinuity encountered at r=1.23977370e+00 (|T^5| = 1.18887425e+00) ==> Suspected discontinuity encountered at r=1.24977370e+00 (|T^5| = 1.12970218e+00) ==> Suspected discontinuity encountered at r=1.48977370e+00 (|T^5| = 1.61000056e+00) ==> Suspected discontinuity encountered at r=1.49977370e+00 (|T^5| = 3.31078707e+00) ==> Suspected discontinuity encountered at r=1.50977370e+00 (|T^5| = 2.84580847e+01) ==> Suspected discontinuity encountered at r=1.51977370e+00 (|T^5| = 5.07477908e+01) ==> Suspected discontinuity encountered at r=1.52977370e+00 (|T^5| = 3.67031383e+01) ==> Suspected discontinuity encountered at r=1.53977370e+00 (|T^5| = 9.38080944e+00) ==> Suspected discontinuity encountered at r=1.70977370e+00 (|T^5| = 2.60347668e+00) ==> Suspected discontinuity encountered at r=1.71977370e+00 (|T^5| = 9.13365802e+00) ==> Suspected discontinuity encountered at r=1.72977370e+00 (|T^5| = 1.28465159e+01) ==> Suspected discontinuity encountered at r=1.73977370e+00 (|T^5| = 8.57898486e+00) ==> Suspected discontinuity encountered at r=1.74977370e+00 (|T^5| = 2.45193415e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47301640e+00 -1.10011693e+00 32 64 none Cutoff separation: 7.82561853e+00 -7.30251863e-08 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.30251863e-08 yes 1st-Deriv 4.39934361e-07 yes 2nd-Deriv -2.71762622e-06 ** NO ** 3rd-Deriv 1.72070721e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23651,7.82562] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeMg.dat") ==> Suspected discontinuity encountered at r=1.26650820e+00 (|T^5| = 1.79082190e+00) ==> Suspected discontinuity encountered at r=1.27650820e+00 (|T^5| = 3.53659152e+00) ==> Suspected discontinuity encountered at r=1.28650820e+00 (|T^5| = 4.97525016e+00) ==> Suspected discontinuity encountered at r=1.29650820e+00 (|T^5| = 5.87742283e+00) ==> Suspected discontinuity encountered at r=1.30650820e+00 (|T^5| = 6.04210159e+00) ==> Suspected discontinuity encountered at r=1.31650820e+00 (|T^5| = 5.42297367e+00) ==> Suspected discontinuity encountered at r=1.32650820e+00 (|T^5| = 4.14933176e+00) ==> Suspected discontinuity encountered at r=1.33650820e+00 (|T^5| = 2.46142820e+00) ==> Suspected discontinuity encountered at r=1.35650820e+00 (|T^5| = 1.33973809e+00) ==> Suspected discontinuity encountered at r=1.36650820e+00 (|T^5| = 3.12816940e+00) ==> Suspected discontinuity encountered at r=1.37650820e+00 (|T^5| = 4.61286738e+00) ==> Suspected discontinuity encountered at r=1.38650820e+00 (|T^5| = 5.58310988e+00) ==> Suspected discontinuity encountered at r=1.39650820e+00 (|T^5| = 5.84374884e+00) ==> Suspected discontinuity encountered at r=1.40650820e+00 (|T^5| = 5.34647227e+00) ==> Suspected discontinuity encountered at r=1.41650820e+00 (|T^5| = 4.21347471e+00) ==> Suspected discontinuity encountered at r=1.42650820e+00 (|T^5| = 2.67407285e+00) ==> Suspected discontinuity encountered at r=1.45650820e+00 (|T^5| = 2.47774466e+00) ==> Suspected discontinuity encountered at r=1.46650820e+00 (|T^5| = 3.86079161e+00) ==> Suspected discontinuity encountered at r=1.47650820e+00 (|T^5| = 4.80804330e+00) ==> Suspected discontinuity encountered at r=1.48650820e+00 (|T^5| = 5.14766180e+00) ==> Suspected discontinuity encountered at r=1.49650820e+00 (|T^5| = 4.81695156e+00) ==> Suspected discontinuity encountered at r=1.50650820e+00 (|T^5| = 3.90270240e+00) ==> Suspected discontinuity encountered at r=1.51650820e+00 (|T^5| = 2.60511473e+00) ==> Suspected discontinuity encountered at r=1.52650820e+00 (|T^5| = 1.12225962e+00) ==> Suspected discontinuity encountered at r=1.54650820e+00 (|T^5| = 1.81885096e+00) ==> Suspected discontinuity encountered at r=1.55650820e+00 (|T^5| = 3.03802193e+00) ==> Suspected discontinuity encountered at r=1.56650820e+00 (|T^5| = 3.91071631e+00) ==> Suspected discontinuity encountered at r=1.57650820e+00 (|T^5| = 4.28450524e+00) ==> Suspected discontinuity encountered at r=1.58650820e+00 (|T^5| = 4.09521259e+00) ==> Suspected discontinuity encountered at r=1.59650820e+00 (|T^5| = 3.40399797e+00) ==> Suspected discontinuity encountered at r=1.60650820e+00 (|T^5| = 2.37197617e+00) ==> Suspected discontinuity encountered at r=1.61650820e+00 (|T^5| = 1.16738046e+00) ==> Suspected discontinuity encountered at r=1.63650820e+00 (|T^5| = 1.25858670e+00) ==> Suspected discontinuity encountered at r=1.64650820e+00 (|T^5| = 2.28764433e+00) ==> Suspected discontinuity encountered at r=1.65650820e+00 (|T^5| = 3.05286058e+00) ==> Suspected discontinuity encountered at r=1.66650820e+00 (|T^5| = 3.43543603e+00) ==> Suspected discontinuity encountered at r=1.67650820e+00 (|T^5| = 3.37114833e+00) ==> Suspected discontinuity encountered at r=1.68650820e+00 (|T^5| = 2.87936996e+00) ==> Suspected discontinuity encountered at r=1.69650820e+00 (|T^5| = 2.07467456e+00) ==> Suspected discontinuity encountered at r=1.70650820e+00 (|T^5| = 1.10510550e+00) ==> Suspected discontinuity encountered at r=1.73650820e+00 (|T^5| = 1.68468404e+00) ==> Suspected discontinuity encountered at r=1.74650820e+00 (|T^5| = 2.56790646e+00) ==> Suspected discontinuity encountered at r=1.75650820e+00 (|T^5| = 1.87207995e+01) ==> Suspected discontinuity encountered at r=1.76650820e+00 (|T^5| = 1.10807360e+02) ==> Suspected discontinuity encountered at r=1.77650820e+00 (|T^5| = 2.33003615e+02) ==> Suspected discontinuity encountered at r=1.78650820e+00 (|T^5| = 2.41076948e+02) ==> Suspected discontinuity encountered at r=1.79650820e+00 (|T^5| = 1.24081269e+02) ==> Suspected discontinuity encountered at r=1.80650820e+00 (|T^5| = 2.55277107e+01) ==> Suspected discontinuity encountered at r=1.82650820e+00 (|T^5| = 1.17750373e+00) ==> Suspected discontinuity encountered at r=1.83650820e+00 (|T^5| = 1.71332734e+00) ==> Suspected discontinuity encountered at r=1.84650820e+00 (|T^5| = 2.03544340e+00) ==> Suspected discontinuity encountered at r=1.85650820e+00 (|T^5| = 2.09325776e+00) ==> Suspected discontinuity encountered at r=1.86650820e+00 (|T^5| = 1.88242558e+00) ==> Suspected discontinuity encountered at r=1.87650820e+00 (|T^5| = 1.45931373e+00) ==> Suspected discontinuity encountered at r=1.89650820e+00 (|T^5| = 1.52438731e+00) ==> Suspected discontinuity encountered at r=1.90650820e+00 (|T^5| = 5.74983062e+00) ==> Suspected discontinuity encountered at r=1.91650820e+00 (|T^5| = 4.47781339e+00) ==> Suspected discontinuity encountered at r=1.92650820e+00 (|T^5| = 1.33299021e+00) ==> Suspected discontinuity encountered at r=1.93650820e+00 (|T^5| = 1.10672585e+00) ==> Suspected discontinuity encountered at r=1.94650820e+00 (|T^5| = 2.44045186e+00) ==> Suspected discontinuity encountered at r=1.95650820e+00 (|T^5| = 2.32963301e+00) ==> Suspected discontinuity encountered at r=1.96650820e+00 (|T^5| = 1.17798077e+00) ==> Suspected discontinuity encountered at r=2.02650820e+00 (|T^5| = 1.10938746e+00) ==> Suspected discontinuity encountered at r=2.03650820e+00 (|T^5| = 1.19924166e+00) ==> Suspected discontinuity encountered at r=2.04650820e+00 (|T^5| = 1.13230076e+00) ==> Suspected discontinuity encountered at r=3.46650820e+00 (|T^5| = 1.11074953e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19651304e+00 -2.85215109e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.44949153e-12 yes 2nd-Deriv 7.52105494e-10 yes 3rd-Deriv -4.53196698e-09 yes C o n t i n u i t y Checking continuity for r = [1.09826,7.82562] at 673 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeMo.dat") ==> Suspected discontinuity encountered at r=1.11825652e+00 (|T^5| = 2.45118939e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeMo.dat") ==> Suspected discontinuity encountered at r=1.11825652e+00 (|T^5| = 8.36649518e+01) ==> Suspected discontinuity encountered at r=1.12825652e+00 (|T^5| = 2.18366668e+01) ==> Suspected discontinuity encountered at r=1.18825652e+00 (|T^5| = 1.15522809e+00) ==> Suspected discontinuity encountered at r=1.19825652e+00 (|T^5| = 1.91361712e+00) ==> Suspected discontinuity encountered at r=1.20825652e+00 (|T^5| = 2.59006633e+00) ==> Suspected discontinuity encountered at r=1.21825652e+00 (|T^5| = 3.03156028e+00) ==> Suspected discontinuity encountered at r=1.22825652e+00 (|T^5| = 9.95576974e+01) ==> Suspected discontinuity encountered at r=1.23825652e+00 (|T^5| = 4.55362334e+02) ==> Suspected discontinuity encountered at r=1.24825652e+00 (|T^5| = 8.44173123e+02) ==> Suspected discontinuity encountered at r=1.25825652e+00 (|T^5| = 7.76056225e+02) ==> Suspected discontinuity encountered at r=1.26825652e+00 (|T^5| = 3.51659606e+02) ==> Suspected discontinuity encountered at r=1.27825652e+00 (|T^5| = 6.14842159e+01) ==> Suspected discontinuity encountered at r=1.28825652e+00 (|T^5| = 2.32985889e+00) ==> Suspected discontinuity encountered at r=1.29825652e+00 (|T^5| = 3.25996409e+00) ==> Suspected discontinuity encountered at r=1.30825652e+00 (|T^5| = 3.84095493e+00) ==> Suspected discontinuity encountered at r=1.31825652e+00 (|T^5| = 3.94098744e+00) ==> Suspected discontinuity encountered at r=1.32825652e+00 (|T^5| = 3.53259504e+00) ==> Suspected discontinuity encountered at r=1.33825652e+00 (|T^5| = 2.69678623e+00) ==> Suspected discontinuity encountered at r=1.34825652e+00 (|T^5| = 1.58596861e+00) ==> Suspected discontinuity encountered at r=1.37825652e+00 (|T^5| = 2.11708794e+00) ==> Suspected discontinuity encountered at r=1.38825652e+00 (|T^5| = 3.10109678e+00) ==> Suspected discontinuity encountered at r=1.39825652e+00 (|T^5| = 4.70021946e+00) ==> Suspected discontinuity encountered at r=1.40825652e+00 (|T^5| = 9.04189920e+00) ==> Suspected discontinuity encountered at r=1.41825652e+00 (|T^5| = 1.45822046e+01) ==> Suspected discontinuity encountered at r=1.42825652e+00 (|T^5| = 1.46295210e+01) ==> Suspected discontinuity encountered at r=1.43825652e+00 (|T^5| = 8.11973581e+00) ==> Suspected discontinuity encountered at r=1.44825652e+00 (|T^5| = 1.96432927e+00) ==> Suspected discontinuity encountered at r=1.46825652e+00 (|T^5| = 1.69669253e+00) ==> Suspected discontinuity encountered at r=1.47825652e+00 (|T^5| = 2.62573646e+00) ==> Suspected discontinuity encountered at r=1.48825652e+00 (|T^5| = 3.25785593e+00) ==> Suspected discontinuity encountered at r=1.49825652e+00 (|T^5| = 3.47656867e+00) ==> Suspected discontinuity encountered at r=1.50825652e+00 (|T^5| = 3.24333017e+00) ==> Suspected discontinuity encountered at r=1.51825652e+00 (|T^5| = 2.61858916e+00) ==> Suspected discontinuity encountered at r=1.52825652e+00 (|T^5| = 1.73707844e+00) ==> Suspected discontinuity encountered at r=1.55825652e+00 (|T^5| = 1.25473511e+00) ==> Suspected discontinuity encountered at r=1.56825652e+00 (|T^5| = 2.07402375e+00) ==> Suspected discontinuity encountered at r=1.57825652e+00 (|T^5| = 1.06918924e+01) ==> Suspected discontinuity encountered at r=1.58825652e+00 (|T^5| = 5.20662605e+01) ==> Suspected discontinuity encountered at r=1.59825652e+00 (|T^5| = 1.19953844e+02) ==> Suspected discontinuity encountered at r=1.60825652e+00 (|T^5| = 1.39275085e+02) ==> Suspected discontinuity encountered at r=1.61825652e+00 (|T^5| = 8.04806620e+01) ==> Suspected discontinuity encountered at r=1.62825652e+00 (|T^5| = 1.87393194e+01) ==> Suspected discontinuity encountered at r=1.65825652e+00 (|T^5| = 1.56415764e+00) ==> Suspected discontinuity encountered at r=1.66825652e+00 (|T^5| = 2.07660844e+00) ==> Suspected discontinuity encountered at r=1.67825652e+00 (|T^5| = 2.32631573e+00) ==> Suspected discontinuity encountered at r=1.68825652e+00 (|T^5| = 2.27186044e+00) ==> Suspected discontinuity encountered at r=1.69825652e+00 (|T^5| = 1.93493403e+00) ==> Suspected discontinuity encountered at r=1.70825652e+00 (|T^5| = 1.39672258e+00) ==> Suspected discontinuity encountered at r=1.74825652e+00 (|T^5| = 1.13412332e+00) ==> Suspected discontinuity encountered at r=1.75825652e+00 (|T^5| = 1.56750485e+00) ==> Suspected discontinuity encountered at r=1.76825652e+00 (|T^5| = 1.80343924e+00) ==> Suspected discontinuity encountered at r=1.77825652e+00 (|T^5| = 1.80312448e+00) ==> Suspected discontinuity encountered at r=1.78825652e+00 (|T^5| = 1.57479362e+00) ==> Suspected discontinuity encountered at r=1.79825652e+00 (|T^5| = 1.17698696e+00) ==> Suspected discontinuity encountered at r=1.84825652e+00 (|T^5| = 1.15031318e+00) ==> Suspected discontinuity encountered at r=1.85825652e+00 (|T^5| = 1.36049399e+00) ==> Suspected discontinuity encountered at r=1.86825652e+00 (|T^5| = 1.39353727e+00) ==> Suspected discontinuity encountered at r=1.87825652e+00 (|T^5| = 1.24834684e+00) ==> Suspected discontinuity encountered at r=1.94825652e+00 (|T^5| = 1.00259428e+00) ==> Suspected discontinuity encountered at r=1.95825652e+00 (|T^5| = 1.05258212e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.07689922e+00 -2.20245758e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -2.15889219e-11 yes 2nd-Deriv 6.85341555e-10 yes 3rd-Deriv -1.39182372e-07 yes C o n t i n u i t y Checking continuity for r = [1.03845,7.82562] at 679 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeNi.dat") ==> Suspected discontinuity encountered at r=1.05844961e+00 (|T^5| = 1.06272266e+00) ==> Suspected discontinuity encountered at r=1.11844961e+00 (|T^5| = 2.19280587e+00) ==> Suspected discontinuity encountered at r=1.12844961e+00 (|T^5| = 1.95496934e+00) ==> Suspected discontinuity encountered at r=1.13844961e+00 (|T^5| = 1.00925101e+00) ==> Suspected discontinuity encountered at r=1.14844961e+00 (|T^5| = 2.37017890e+00) ==> Suspected discontinuity encountered at r=1.15844961e+00 (|T^5| = 1.09465903e+00) ==> Suspected discontinuity encountered at r=1.17844961e+00 (|T^5| = 1.13039833e+00) ==> Suspected discontinuity encountered at r=1.18844961e+00 (|T^5| = 2.01849905e+00) ==> Suspected discontinuity encountered at r=1.19844961e+00 (|T^5| = 2.78136804e+00) ==> Suspected discontinuity encountered at r=1.20844961e+00 (|T^5| = 3.25970240e+00) ==> Suspected discontinuity encountered at r=1.21844961e+00 (|T^5| = 3.33040286e+00) ==> Suspected discontinuity encountered at r=1.22844961e+00 (|T^5| = 2.96431861e+00) ==> Suspected discontinuity encountered at r=1.23844961e+00 (|T^5| = 2.23688554e+00) ==> Suspected discontinuity encountered at r=1.24844961e+00 (|T^5| = 1.26065238e+00) ==> Suspected discontinuity encountered at r=1.25844961e+00 (|T^5| = 3.78193468e+01) ==> Suspected discontinuity encountered at r=1.26844961e+00 (|T^5| = 1.56409138e+02) ==> Suspected discontinuity encountered at r=1.27844961e+00 (|T^5| = 2.37308472e+02) ==> Suspected discontinuity encountered at r=1.28844961e+00 (|T^5| = 1.52493105e+02) ==> Suspected discontinuity encountered at r=1.29844961e+00 (|T^5| = 2.56154674e+01) ==> Suspected discontinuity encountered at r=1.30844961e+00 (|T^5| = 9.06080523e+00) ==> Suspected discontinuity encountered at r=1.32844961e+00 (|T^5| = 2.57750210e+00) ==> Suspected discontinuity encountered at r=1.33844961e+00 (|T^5| = 1.57144403e+00) ==> Suspected discontinuity encountered at r=1.36844961e+00 (|T^5| = 1.75807726e+00) ==> Suspected discontinuity encountered at r=1.37844961e+00 (|T^5| = 2.64711059e+00) ==> Suspected discontinuity encountered at r=1.38844961e+00 (|T^5| = 3.23166013e+00) ==> Suspected discontinuity encountered at r=1.39844961e+00 (|T^5| = 3.40859046e+00) ==> Suspected discontinuity encountered at r=1.40844961e+00 (|T^5| = 3.14347294e+00) ==> Suspected discontinuity encountered at r=1.41844961e+00 (|T^5| = 2.50572067e+00) ==> Suspected discontinuity encountered at r=1.42844961e+00 (|T^5| = 1.62065413e+00) ==> Suspected discontinuity encountered at r=1.45844961e+00 (|T^5| = 1.33577022e+00) ==> Suspected discontinuity encountered at r=1.46844961e+00 (|T^5| = 2.13331400e+00) ==> Suspected discontinuity encountered at r=1.47844961e+00 (|T^5| = 2.68029902e+00) ==> Suspected discontinuity encountered at r=1.48844961e+00 (|T^5| = 2.89159253e+00) ==> Suspected discontinuity encountered at r=1.49844961e+00 (|T^5| = 2.72774071e+00) ==> Suspected discontinuity encountered at r=1.50844961e+00 (|T^5| = 2.23412253e+00) ==> Suspected discontinuity encountered at r=1.51844961e+00 (|T^5| = 1.51449889e+00) ==> Suspected discontinuity encountered at r=1.55844961e+00 (|T^5| = 1.61703484e+00) ==> Suspected discontinuity encountered at r=1.56844961e+00 (|T^5| = 2.10230521e+00) ==> Suspected discontinuity encountered at r=1.57844961e+00 (|T^5| = 2.32443764e+00) ==> Suspected discontinuity encountered at r=1.58844961e+00 (|T^5| = 2.24246345e+00) ==> Suspected discontinuity encountered at r=1.59844961e+00 (|T^5| = 1.88443716e+00) ==> Suspected discontinuity encountered at r=1.60844961e+00 (|T^5| = 1.33147140e+00) ==> Suspected discontinuity encountered at r=1.64844961e+00 (|T^5| = 1.17338033e+00) ==> Suspected discontinuity encountered at r=1.65844961e+00 (|T^5| = 1.58380024e+00) ==> Suspected discontinuity encountered at r=1.66844961e+00 (|T^5| = 1.79749595e+00) ==> Suspected discontinuity encountered at r=1.67844961e+00 (|T^5| = 1.77573415e+00) ==> Suspected discontinuity encountered at r=1.68844961e+00 (|T^5| = 1.53083548e+00) ==> Suspected discontinuity encountered at r=1.69844961e+00 (|T^5| = 1.12157692e+00) ==> Suspected discontinuity encountered at r=1.74844961e+00 (|T^5| = 1.15667722e+00) ==> Suspected discontinuity encountered at r=1.75844961e+00 (|T^5| = 1.34970358e+00) ==> Suspected discontinuity encountered at r=1.76844961e+00 (|T^5| = 1.36516685e+00) ==> Suspected discontinuity encountered at r=1.77844961e+00 (|T^5| = 1.20629857e+00) ==> Suspected discontinuity encountered at r=1.85844961e+00 (|T^5| = 1.02384635e+00) ==> Suspected discontinuity encountered at r=4.34844961e+00 (|T^5| = 1.65067838e+00) ==> Suspected discontinuity encountered at r=4.35844961e+00 (|T^5| = 1.66793659e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40957483e+00 -1.58569007e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08011064e-05 ** NO ** 2nd-Deriv 1.40482088e-04 ** NO ** 3rd-Deriv 8.58142790e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20479,7.82562] at 663 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FePb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FePb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FePb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FePb.dat") ==> Suspected discontinuity encountered at r=1.27478742e+00 (|T^5| = 1.05326750e+01) ==> Suspected discontinuity encountered at r=1.28478742e+00 (|T^5| = 4.10335854e+01) ==> Suspected discontinuity encountered at r=1.29478742e+00 (|T^5| = 6.67687448e+01) ==> Suspected discontinuity encountered at r=1.30478742e+00 (|T^5| = 5.21966801e+01) ==> Suspected discontinuity encountered at r=1.31478742e+00 (|T^5| = 1.89399317e+01) ==> Suspected discontinuity encountered at r=1.32478742e+00 (|T^5| = 2.60248136e+00) ==> Suspected discontinuity encountered at r=1.35478742e+00 (|T^5| = 1.21453913e+00) ==> Suspected discontinuity encountered at r=1.36478742e+00 (|T^5| = 1.74441340e+00) ==> Suspected discontinuity encountered at r=1.37478742e+00 (|T^5| = 2.09637303e+00) ==> Suspected discontinuity encountered at r=1.38478742e+00 (|T^5| = 2.18373252e+00) ==> Suspected discontinuity encountered at r=1.39478742e+00 (|T^5| = 1.98537695e+00) ==> Suspected discontinuity encountered at r=1.40478742e+00 (|T^5| = 1.54308958e+00) ==> Suspected discontinuity encountered at r=1.44478742e+00 (|T^5| = 1.14580151e+00) ==> Suspected discontinuity encountered at r=1.45478742e+00 (|T^5| = 1.71920213e+00) ==> Suspected discontinuity encountered at r=1.46478742e+00 (|T^5| = 2.11140111e+00) ==> Suspected discontinuity encountered at r=1.47478742e+00 (|T^5| = 2.24132741e+00) ==> Suspected discontinuity encountered at r=1.48478742e+00 (|T^5| = 2.07891824e+00) ==> Suspected discontinuity encountered at r=1.49478742e+00 (|T^5| = 1.66055327e+00) ==> Suspected discontinuity encountered at r=1.50478742e+00 (|T^5| = 1.07209666e+00) ==> Suspected discontinuity encountered at r=1.54478742e+00 (|T^5| = 1.50109672e+00) ==> Suspected discontinuity encountered at r=1.55478742e+00 (|T^5| = 1.89718902e+00) ==> Suspected discontinuity encountered at r=1.56478742e+00 (|T^5| = 2.06028871e+00) ==> Suspected discontinuity encountered at r=1.57478742e+00 (|T^5| = 1.95711264e+00) ==> Suspected discontinuity encountered at r=1.58478742e+00 (|T^5| = 1.60912568e+00) ==> Suspected discontinuity encountered at r=1.59478742e+00 (|T^5| = 1.09512897e+00) ==> Suspected discontinuity encountered at r=1.63478742e+00 (|T^5| = 1.21588872e+00) ==> Suspected discontinuity encountered at r=1.64478742e+00 (|T^5| = 1.59537615e+00) ==> Suspected discontinuity encountered at r=1.65478742e+00 (|T^5| = 1.76626195e+00) ==> Suspected discontinuity encountered at r=1.66478742e+00 (|T^5| = 1.70785954e+00) ==> Suspected discontinuity encountered at r=1.67478742e+00 (|T^5| = 7.22088345e+01) ==> Suspected discontinuity encountered at r=1.68478742e+00 (|T^5| = 3.72616468e+02) ==> Suspected discontinuity encountered at r=1.69478742e+00 (|T^5| = 7.58229402e+02) ==> Suspected discontinuity encountered at r=1.70478742e+00 (|T^5| = 7.70990403e+02) ==> Suspected discontinuity encountered at r=1.71478742e+00 (|T^5| = 3.92536441e+02) ==> Suspected discontinuity encountered at r=1.72478742e+00 (|T^5| = 8.07517927e+01) ==> Suspected discontinuity encountered at r=1.73478742e+00 (|T^5| = 1.27919772e+00) ==> Suspected discontinuity encountered at r=1.74478742e+00 (|T^5| = 1.45529767e+00) ==> Suspected discontinuity encountered at r=1.75478742e+00 (|T^5| = 1.44133489e+00) ==> Suspected discontinuity encountered at r=1.76478742e+00 (|T^5| = 1.24600504e+00) ==> Suspected discontinuity encountered at r=1.81478742e+00 (|T^5| = 3.61978476e+00) ==> Suspected discontinuity encountered at r=1.82478742e+00 (|T^5| = 1.45645212e+01) ==> Suspected discontinuity encountered at r=1.83478742e+00 (|T^5| = 2.67409304e+01) ==> Suspected discontinuity encountered at r=1.84478742e+00 (|T^5| = 2.63425609e+01) ==> Suspected discontinuity encountered at r=1.85478742e+00 (|T^5| = 1.50178297e+01) ==> Suspected discontinuity encountered at r=1.86478742e+00 (|T^5| = 5.21907236e+00) ==> Suspected discontinuity encountered at r=1.87478742e+00 (|T^5| = 1.16464081e+00) ==> Suspected discontinuity encountered at r=7.79478742e+00 (|T^5| = 3.30222511e+01) ----------------------------------------------------------------------------------------------------- DIMER Fe--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22976012e+00 -1.76213675e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.83316700e-09 yes 2nd-Deriv 9.48264567e-09 yes 3rd-Deriv -1.26493764e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11488,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FePd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FePd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FePd.dat") ==> Suspected discontinuity encountered at r=1.24488006e+00 (|T^5| = 1.02823103e+00) ==> Suspected discontinuity encountered at r=1.25488006e+00 (|T^5| = 4.10239926e+00) ==> Suspected discontinuity encountered at r=1.26488006e+00 (|T^5| = 6.40297795e+00) ==> Suspected discontinuity encountered at r=1.27488006e+00 (|T^5| = 4.49487373e+00) ==> Suspected discontinuity encountered at r=1.28488006e+00 (|T^5| = 1.19009313e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FePd.dat") ==> Suspected discontinuity encountered at r=1.15488006e+00 (|T^5| = 1.84565494e+00) ==> Suspected discontinuity encountered at r=1.16488006e+00 (|T^5| = 3.44503520e+00) ==> Suspected discontinuity encountered at r=1.17488006e+00 (|T^5| = 3.60149586e+00) ==> Suspected discontinuity encountered at r=1.18488006e+00 (|T^5| = 3.00723697e+00) ==> Suspected discontinuity encountered at r=1.19488006e+00 (|T^5| = 2.82799220e+00) ==> Suspected discontinuity encountered at r=1.20488006e+00 (|T^5| = 2.70187881e+00) ==> Suspected discontinuity encountered at r=1.21488006e+00 (|T^5| = 2.21467715e+00) ==> Suspected discontinuity encountered at r=1.22488006e+00 (|T^5| = 1.43090271e+00) ==> Suspected discontinuity encountered at r=1.23488006e+00 (|T^5| = 2.78813282e+02) ==> Suspected discontinuity encountered at r=1.24488006e+00 (|T^5| = 1.41569125e+03) ==> Suspected discontinuity encountered at r=1.25488006e+00 (|T^5| = 2.88260328e+03) ==> Suspected discontinuity encountered at r=1.26488006e+00 (|T^5| = 2.93620423e+03) ==> Suspected discontinuity encountered at r=1.27488006e+00 (|T^5| = 1.49489437e+03) ==> Suspected discontinuity encountered at r=1.28488006e+00 (|T^5| = 3.02025926e+02) ==> Suspected discontinuity encountered at r=1.29488006e+00 (|T^5| = 3.60157977e+00) ==> Suspected discontinuity encountered at r=1.30488006e+00 (|T^5| = 2.98680084e+00) ==> Suspected discontinuity encountered at r=1.31488006e+00 (|T^5| = 1.98442119e+00) ==> Suspected discontinuity encountered at r=1.32488006e+00 (|T^5| = 8.99062382e+00) ==> Suspected discontinuity encountered at r=1.33488006e+00 (|T^5| = 4.03262558e+01) ==> Suspected discontinuity encountered at r=1.34488006e+00 (|T^5| = 6.27982976e+01) ==> Suspected discontinuity encountered at r=1.35488006e+00 (|T^5| = 4.44133011e+01) ==> Suspected discontinuity encountered at r=1.36488006e+00 (|T^5| = 1.40951375e+01) ==> Suspected discontinuity encountered at r=1.37488006e+00 (|T^5| = 4.34611211e+00) ==> Suspected discontinuity encountered at r=1.39488006e+00 (|T^5| = 1.97152056e+01) ==> Suspected discontinuity encountered at r=1.40488006e+00 (|T^5| = 3.63431175e+01) ==> Suspected discontinuity encountered at r=1.41488006e+00 (|T^5| = 2.65395785e+01) ==> Suspected discontinuity encountered at r=1.42488006e+00 (|T^5| = 7.35877413e+00) ==> Suspected discontinuity encountered at r=1.43488006e+00 (|T^5| = 1.15854529e+00) ==> Suspected discontinuity encountered at r=1.44488006e+00 (|T^5| = 2.15075132e+00) ==> Suspected discontinuity encountered at r=1.45488006e+00 (|T^5| = 2.91093691e+00) ==> Suspected discontinuity encountered at r=1.46488006e+00 (|T^5| = 3.32384519e+00) ==> Suspected discontinuity encountered at r=1.47488006e+00 (|T^5| = 3.30506202e+00) ==> Suspected discontinuity encountered at r=1.48488006e+00 (|T^5| = 2.86613293e+00) ==> Suspected discontinuity encountered at r=1.49488006e+00 (|T^5| = 2.10844219e+00) ==> Suspected discontinuity encountered at r=1.50488006e+00 (|T^5| = 1.17496983e+00) ==> Suspected discontinuity encountered at r=1.53488006e+00 (|T^5| = 1.66220509e+00) ==> Suspected discontinuity encountered at r=1.54488006e+00 (|T^5| = 2.34627174e+00) ==> Suspected discontinuity encountered at r=1.55488006e+00 (|T^5| = 2.74948236e+00) ==> Suspected discontinuity encountered at r=1.56488006e+00 (|T^5| = 2.79598103e+00) ==> Suspected discontinuity encountered at r=1.57488006e+00 (|T^5| = 2.48464372e+00) ==> Suspected discontinuity encountered at r=1.58488006e+00 (|T^5| = 1.89124791e+00) ==> Suspected discontinuity encountered at r=1.59488006e+00 (|T^5| = 1.13428615e+00) ==> Suspected discontinuity encountered at r=1.62488006e+00 (|T^5| = 1.21761149e+00) ==> Suspected discontinuity encountered at r=1.63488006e+00 (|T^5| = 1.80464970e+00) ==> Suspected discontinuity encountered at r=1.64488006e+00 (|T^5| = 2.17752264e+00) ==> Suspected discontinuity encountered at r=1.65488006e+00 (|T^5| = 2.26802831e+00) ==> Suspected discontinuity encountered at r=1.66488006e+00 (|T^5| = 2.06399198e+00) ==> Suspected discontinuity encountered at r=1.67488006e+00 (|T^5| = 1.61970746e+00) ==> Suspected discontinuity encountered at r=1.68488006e+00 (|T^5| = 1.03081305e+00) ==> Suspected discontinuity encountered at r=1.72488006e+00 (|T^5| = 1.34214042e+00) ==> Suspected discontinuity encountered at r=1.73488006e+00 (|T^5| = 1.66993146e+00) ==> Suspected discontinuity encountered at r=1.74488006e+00 (|T^5| = 1.78166314e+00) ==> Suspected discontinuity encountered at r=1.75488006e+00 (|T^5| = 1.66096702e+00) ==> Suspected discontinuity encountered at r=1.76488006e+00 (|T^5| = 1.34257856e+00) ==> Suspected discontinuity encountered at r=1.82488006e+00 (|T^5| = 1.24799229e+00) ==> Suspected discontinuity encountered at r=1.83488006e+00 (|T^5| = 1.36591514e+00) ==> Suspected discontinuity encountered at r=1.84488006e+00 (|T^5| = 1.30424065e+00) ==> Suspected discontinuity encountered at r=1.85488006e+00 (|T^5| = 1.08356074e+00) ==> Suspected discontinuity encountered at r=1.92488006e+00 (|T^5| = 1.02440118e+00) ==> Suspected discontinuity encountered at r=1.93488006e+00 (|T^5| = 1.00208912e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26471635e+00 -1.56712637e+00 31 62 none Cutoff separation: 7.82561853e+00 -7.91069727e-10 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.91069727e-10 yes 1st-Deriv 3.86218547e-09 yes 2nd-Deriv -1.93447429e-08 yes 3rd-Deriv 9.93888147e-08 yes C o n t i n u i t y Checking continuity for r = [1.13236,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FePt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FePt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FePt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FePt.dat") ==> Suspected discontinuity encountered at r=1.29235818e+00 (|T^5| = 4.44916471e+00) ==> Suspected discontinuity encountered at r=1.30235818e+00 (|T^5| = 2.07749363e+01) ==> Suspected discontinuity encountered at r=1.31235818e+00 (|T^5| = 3.25113914e+01) ==> Suspected discontinuity encountered at r=1.32235818e+00 (|T^5| = 2.20119862e+01) ==> Suspected discontinuity encountered at r=1.33235818e+00 (|T^5| = 5.19019251e+00) ==> Suspected discontinuity encountered at r=1.39235818e+00 (|T^5| = 1.11446149e+00) ==> Suspected discontinuity encountered at r=1.40235818e+00 (|T^5| = 1.18953015e+00) ==> Suspected discontinuity encountered at r=1.41235818e+00 (|T^5| = 1.11057886e+00) ==> Suspected discontinuity encountered at r=1.48235818e+00 (|T^5| = 1.10139283e+00) ==> Suspected discontinuity encountered at r=1.49235818e+00 (|T^5| = 1.19948351e+00) ==> Suspected discontinuity encountered at r=1.50235818e+00 (|T^5| = 1.14220873e+00) ==> Suspected discontinuity encountered at r=1.58235818e+00 (|T^5| = 1.08048015e+00) ==> Suspected discontinuity encountered at r=1.59235818e+00 (|T^5| = 1.05033561e+00) ==> Suspected discontinuity encountered at r=1.75235818e+00 (|T^5| = 1.16668189e+01) ==> Suspected discontinuity encountered at r=1.76235818e+00 (|T^5| = 4.95378484e+01) ==> Suspected discontinuity encountered at r=1.77235818e+00 (|T^5| = 7.81244809e+01) ==> Suspected discontinuity encountered at r=1.78235818e+00 (|T^5| = 5.56631997e+01) ==> Suspected discontinuity encountered at r=1.79235818e+00 (|T^5| = 1.57390443e+01) ==> Suspected discontinuity encountered at r=3.45235818e+00 (|T^5| = 4.24199659e+00) ==> Suspected discontinuity encountered at r=3.46235818e+00 (|T^5| = 8.67650380e+00) ==> Suspected discontinuity encountered at r=3.47235818e+00 (|T^5| = 8.92485518e+00) ==> Suspected discontinuity encountered at r=3.48235818e+00 (|T^5| = 4.60368121e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22403724e+00 -3.33120203e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.24887504e-11 yes 2nd-Deriv 7.94522560e-09 yes 3rd-Deriv -5.27208975e-08 yes C o n t i n u i t y Checking continuity for r = [1.11202,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeTa.dat") ==> Suspected discontinuity encountered at r=1.16201862e+00 (|T^5| = 3.50313722e+01) ==> Suspected discontinuity encountered at r=1.17201862e+00 (|T^5| = 1.43551122e+02) ==> Suspected discontinuity encountered at r=1.18201862e+00 (|T^5| = 2.21965531e+02) ==> Suspected discontinuity encountered at r=1.19201862e+00 (|T^5| = 1.52651425e+02) ==> Suspected discontinuity encountered at r=1.20201862e+00 (|T^5| = 3.87399650e+01) ==> Suspected discontinuity encountered at r=1.21201862e+00 (|T^5| = 1.66212535e+00) ==> Suspected discontinuity encountered at r=1.22201862e+00 (|T^5| = 2.34294718e+00) ==> Suspected discontinuity encountered at r=1.23201862e+00 (|T^5| = 2.65034453e+00) ==> Suspected discontinuity encountered at r=1.24201862e+00 (|T^5| = 2.62251681e+00) ==> Suspected discontinuity encountered at r=1.25201862e+00 (|T^5| = 2.23552427e+00) ==> Suspected discontinuity encountered at r=1.26201862e+00 (|T^5| = 1.55356408e+00) ==> Suspected discontinuity encountered at r=1.29201862e+00 (|T^5| = 1.37953604e+00) ==> Suspected discontinuity encountered at r=1.30201862e+00 (|T^5| = 2.35165117e+00) ==> Suspected discontinuity encountered at r=1.31201862e+00 (|T^5| = 3.12118376e+00) ==> Suspected discontinuity encountered at r=1.32201862e+00 (|T^5| = 3.53269880e+00) ==> Suspected discontinuity encountered at r=1.33201862e+00 (|T^5| = 3.49181337e+00) ==> Suspected discontinuity encountered at r=1.34201862e+00 (|T^5| = 3.00443097e+00) ==> Suspected discontinuity encountered at r=1.35201862e+00 (|T^5| = 2.17192997e+00) ==> Suspected discontinuity encountered at r=1.36201862e+00 (|T^5| = 1.11960841e+00) ==> Suspected discontinuity encountered at r=1.38201862e+00 (|T^5| = 1.17991620e+00) ==> Suspected discontinuity encountered at r=1.39201862e+00 (|T^5| = 2.22791767e+00) ==> Suspected discontinuity encountered at r=1.40201862e+00 (|T^5| = 3.05857770e+00) ==> Suspected discontinuity encountered at r=1.41201862e+00 (|T^5| = 3.53204236e+00) ==> Suspected discontinuity encountered at r=1.42201862e+00 (|T^5| = 3.55309957e+00) ==> Suspected discontinuity encountered at r=1.43201862e+00 (|T^5| = 3.11891249e+00) ==> Suspected discontinuity encountered at r=1.44201862e+00 (|T^5| = 2.33042782e+00) ==> Suspected discontinuity encountered at r=1.45201862e+00 (|T^5| = 1.32428377e+00) ==> Suspected discontinuity encountered at r=1.48201862e+00 (|T^5| = 1.84864440e+00) ==> Suspected discontinuity encountered at r=1.49201862e+00 (|T^5| = 2.65098250e+00) ==> Suspected discontinuity encountered at r=1.50201862e+00 (|T^5| = 3.13789639e+00) ==> Suspected discontinuity encountered at r=1.51201862e+00 (|T^5| = 3.22276299e+00) ==> Suspected discontinuity encountered at r=1.52201862e+00 (|T^5| = 2.89440901e+00) ==> Suspected discontinuity encountered at r=1.53201862e+00 (|T^5| = 2.23425005e+00) ==> Suspected discontinuity encountered at r=1.54201862e+00 (|T^5| = 1.36443387e+00) ==> Suspected discontinuity encountered at r=1.56201862e+00 (|T^5| = 1.24577487e+00) ==> Suspected discontinuity encountered at r=1.57201862e+00 (|T^5| = 7.22400423e+00) ==> Suspected discontinuity encountered at r=1.58201862e+00 (|T^5| = 1.44785504e+01) ==> Suspected discontinuity encountered at r=1.59201862e+00 (|T^5| = 1.32836070e+01) ==> Suspected discontinuity encountered at r=1.60201862e+00 (|T^5| = 4.80866359e+00) ==> Suspected discontinuity encountered at r=1.61201862e+00 (|T^5| = 1.09558080e+00) ==> Suspected discontinuity encountered at r=1.62201862e+00 (|T^5| = 2.00205309e+00) ==> Suspected discontinuity encountered at r=1.63201862e+00 (|T^5| = 1.29271983e+00) ==> Suspected discontinuity encountered at r=1.66201862e+00 (|T^5| = 1.03179516e+00) ==> Suspected discontinuity encountered at r=1.67201862e+00 (|T^5| = 1.65093791e+00) ==> Suspected discontinuity encountered at r=1.68201862e+00 (|T^5| = 2.07270962e+00) ==> Suspected discontinuity encountered at r=1.69201862e+00 (|T^5| = 2.23218494e+00) ==> Suspected discontinuity encountered at r=1.70201862e+00 (|T^5| = 2.10153382e+00) ==> Suspected discontinuity encountered at r=1.71201862e+00 (|T^5| = 1.71843527e+00) ==> Suspected discontinuity encountered at r=1.72201862e+00 (|T^5| = 1.16415817e+00) ==> Suspected discontinuity encountered at r=1.75201862e+00 (|T^5| = 4.89607543e+00) ==> Suspected discontinuity encountered at r=1.76201862e+00 (|T^5| = 1.43230384e+01) ==> Suspected discontinuity encountered at r=1.77201862e+00 (|T^5| = 1.14143846e+01) ==> Suspected discontinuity encountered at r=1.78201862e+00 (|T^5| = 5.57958102e+00) ==> Suspected discontinuity encountered at r=1.79201862e+00 (|T^5| = 1.09744461e+01) ==> Suspected discontinuity encountered at r=1.80201862e+00 (|T^5| = 2.99892816e+00) ==> Suspected discontinuity encountered at r=1.81201862e+00 (|T^5| = 1.00704204e+00) ==> Suspected discontinuity encountered at r=1.86201862e+00 (|T^5| = 1.19470112e+00) ==> Suspected discontinuity encountered at r=1.87201862e+00 (|T^5| = 1.35486938e+00) ==> Suspected discontinuity encountered at r=1.88201862e+00 (|T^5| = 1.33738903e+00) ==> Suspected discontinuity encountered at r=1.89201862e+00 (|T^5| = 1.15228557e+00) ==> Suspected discontinuity encountered at r=1.96201862e+00 (|T^5| = 1.01580825e+00) ==> Suspected discontinuity encountered at r=1.97201862e+00 (|T^5| = 1.02703115e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22308958e+00 -2.50908620e+00 31 63 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.70785583e-07 yes 2nd-Deriv 5.19517703e-06 ** NO ** 3rd-Deriv -1.42784507e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11154,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeTi.dat") ==> Suspected discontinuity encountered at r=1.17154479e+00 (|T^5| = 1.63414460e+00) ==> Suspected discontinuity encountered at r=1.18154479e+00 (|T^5| = 1.22211684e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeTi.dat") ==> Suspected discontinuity encountered at r=1.15154479e+00 (|T^5| = 1.01361979e+01) ==> Suspected discontinuity encountered at r=1.16154479e+00 (|T^5| = 4.57388440e+01) ==> Suspected discontinuity encountered at r=1.17154479e+00 (|T^5| = 7.57448526e+01) ==> Suspected discontinuity encountered at r=1.18154479e+00 (|T^5| = 5.80803540e+01) ==> Suspected discontinuity encountered at r=1.19154479e+00 (|T^5| = 1.93276666e+01) ==> Suspected discontinuity encountered at r=1.20154479e+00 (|T^5| = 1.72830926e+00) ==> Suspected discontinuity encountered at r=1.22154479e+00 (|T^5| = 1.06993976e+00) ==> Suspected discontinuity encountered at r=1.23154479e+00 (|T^5| = 1.78135048e+00) ==> Suspected discontinuity encountered at r=1.24154479e+00 (|T^5| = 2.39225070e+00) ==> Suspected discontinuity encountered at r=1.25154479e+00 (|T^5| = 2.76044561e+00) ==> Suspected discontinuity encountered at r=1.26154479e+00 (|T^5| = 2.77998441e+00) ==> Suspected discontinuity encountered at r=1.27154479e+00 (|T^5| = 2.43033297e+00) ==> Suspected discontinuity encountered at r=1.28154479e+00 (|T^5| = 1.77883491e+00) ==> Suspected discontinuity encountered at r=1.29154479e+00 (|T^5| = 8.42048337e+00) ==> Suspected discontinuity encountered at r=1.30154479e+00 (|T^5| = 2.17089412e+01) ==> Suspected discontinuity encountered at r=1.31154479e+00 (|T^5| = 9.01710314e+00) ==> Suspected discontinuity encountered at r=1.32154479e+00 (|T^5| = 2.75258133e+01) ==> Suspected discontinuity encountered at r=1.33154479e+00 (|T^5| = 3.44171193e+01) ==> Suspected discontinuity encountered at r=1.34154479e+00 (|T^5| = 1.34931070e+01) ==> Suspected discontinuity encountered at r=1.35154479e+00 (|T^5| = 3.66255669e+00) ==> Suspected discontinuity encountered at r=1.36154479e+00 (|T^5| = 4.00686974e+00) ==> Suspected discontinuity encountered at r=1.37154479e+00 (|T^5| = 3.14084029e+00) ==> Suspected discontinuity encountered at r=1.38154479e+00 (|T^5| = 1.54158751e+00) ==> Suspected discontinuity encountered at r=1.41154479e+00 (|T^5| = 1.79669942e+00) ==> Suspected discontinuity encountered at r=1.42154479e+00 (|T^5| = 2.59881313e+00) ==> Suspected discontinuity encountered at r=1.43154479e+00 (|T^5| = 3.10082288e+00) ==> Suspected discontinuity encountered at r=1.44154479e+00 (|T^5| = 3.20783387e+00) ==> Suspected discontinuity encountered at r=1.45154479e+00 (|T^5| = 2.90043106e+00) ==> Suspected discontinuity encountered at r=1.46154479e+00 (|T^5| = 2.25595186e+00) ==> Suspected discontinuity encountered at r=1.47154479e+00 (|T^5| = 1.39360255e+00) ==> Suspected discontinuity encountered at r=1.50154479e+00 (|T^5| = 1.43393495e+00) ==> Suspected discontinuity encountered at r=1.51154479e+00 (|T^5| = 1.52921380e+00) ==> Suspected discontinuity encountered at r=1.52154479e+00 (|T^5| = 7.92009692e+00) ==> Suspected discontinuity encountered at r=1.53154479e+00 (|T^5| = 3.11559176e+01) ==> Suspected discontinuity encountered at r=1.54154479e+00 (|T^5| = 4.96752555e+01) ==> Suspected discontinuity encountered at r=1.55154479e+00 (|T^5| = 3.55021638e+01) ==> Suspected discontinuity encountered at r=1.56154479e+00 (|T^5| = 1.01681184e+01) ==> Suspected discontinuity encountered at r=1.59154479e+00 (|T^5| = 1.06074631e+00) ==> Suspected discontinuity encountered at r=1.60154479e+00 (|T^5| = 1.71712388e+00) ==> Suspected discontinuity encountered at r=1.61154479e+00 (|T^5| = 2.17162702e+00) ==> Suspected discontinuity encountered at r=1.62154479e+00 (|T^5| = 2.35286457e+00) ==> Suspected discontinuity encountered at r=1.63154479e+00 (|T^5| = 2.22732842e+00) ==> Suspected discontinuity encountered at r=1.64154479e+00 (|T^5| = 1.83222695e+00) ==> Suspected discontinuity encountered at r=1.65154479e+00 (|T^5| = 1.25229319e+00) ==> Suspected discontinuity encountered at r=1.69154479e+00 (|T^5| = 1.29305783e+00) ==> Suspected discontinuity encountered at r=1.70154479e+00 (|T^5| = 1.69136763e+00) ==> Suspected discontinuity encountered at r=1.71154479e+00 (|T^5| = 1.87928680e+00) ==> Suspected discontinuity encountered at r=1.72154479e+00 (|T^5| = 1.82209196e+00) ==> Suspected discontinuity encountered at r=1.73154479e+00 (|T^5| = 1.53920468e+00) ==> Suspected discontinuity encountered at r=1.74154479e+00 (|T^5| = 1.09480371e+00) ==> Suspected discontinuity encountered at r=1.79154479e+00 (|T^5| = 1.27644990e+00) ==> Suspected discontinuity encountered at r=1.80154479e+00 (|T^5| = 1.45644034e+00) ==> Suspected discontinuity encountered at r=1.81154479e+00 (|T^5| = 1.44532826e+00) ==> Suspected discontinuity encountered at r=1.82154479e+00 (|T^5| = 1.25209260e+00) ==> Suspected discontinuity encountered at r=1.89154479e+00 (|T^5| = 1.10002748e+00) ==> Suspected discontinuity encountered at r=1.90154479e+00 (|T^5| = 1.11845530e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23908478e+00 -3.27632221e+00 31 62 none Cutoff separation: 7.82561853e+00 -1.89239145e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -1.89239145e-12 yes 1st-Deriv 8.64295241e-12 yes 2nd-Deriv -4.02357855e-11 yes 3rd-Deriv 1.90940124e-10 yes C o n t i n u i t y Checking continuity for r = [1.11954,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeW.dat") ==> Suspected discontinuity encountered at r=1.13954239e+00 (|T^5| = 2.61078925e+02) ==> Suspected discontinuity encountered at r=1.14954239e+00 (|T^5| = 1.78156497e+02) ==> Suspected discontinuity encountered at r=1.15954239e+00 (|T^5| = 4.31105902e+01) ==> Suspected discontinuity encountered at r=1.16954239e+00 (|T^5| = 3.88028242e+00) ==> Suspected discontinuity encountered at r=1.17954239e+00 (|T^5| = 3.50025698e+00) ==> Suspected discontinuity encountered at r=1.18954239e+00 (|T^5| = 2.60674609e+00) ==> Suspected discontinuity encountered at r=1.19954239e+00 (|T^5| = 1.31200205e+00) ==> Suspected discontinuity encountered at r=1.21954239e+00 (|T^5| = 1.93950800e+00) ==> Suspected discontinuity encountered at r=1.22954239e+00 (|T^5| = 3.58397271e+00) ==> Suspected discontinuity encountered at r=1.23954239e+00 (|T^5| = 4.97314377e+00) ==> Suspected discontinuity encountered at r=1.24954239e+00 (|T^5| = 5.85865122e+00) ==> Suspected discontinuity encountered at r=1.25954239e+00 (|T^5| = 6.01588173e+00) ==> Suspected discontinuity encountered at r=1.26954239e+00 (|T^5| = 5.38417650e+00) ==> Suspected discontinuity encountered at r=1.27954239e+00 (|T^5| = 4.08667546e+00) ==> Suspected discontinuity encountered at r=1.28954239e+00 (|T^5| = 2.35919756e+00) ==> Suspected discontinuity encountered at r=1.30954239e+00 (|T^5| = 1.59855997e+00) ==> Suspected discontinuity encountered at r=1.31954239e+00 (|T^5| = 3.48936685e+00) ==> Suspected discontinuity encountered at r=1.32954239e+00 (|T^5| = 5.05936740e+00) ==> Suspected discontinuity encountered at r=1.33954239e+00 (|T^5| = 6.07425252e+00) ==> Suspected discontinuity encountered at r=1.34954239e+00 (|T^5| = 6.32335115e+00) ==> Suspected discontinuity encountered at r=1.35954239e+00 (|T^5| = 5.75445984e+00) ==> Suspected discontinuity encountered at r=1.36954239e+00 (|T^5| = 4.49628146e+00) ==> Suspected discontinuity encountered at r=1.37954239e+00 (|T^5| = 2.79614801e+00) ==> Suspected discontinuity encountered at r=1.39954239e+00 (|T^5| = 1.06340933e+00) ==> Suspected discontinuity encountered at r=1.40954239e+00 (|T^5| = 2.87940632e+00) ==> Suspected discontinuity encountered at r=1.41954239e+00 (|T^5| = 4.40278873e+00) ==> Suspected discontinuity encountered at r=1.42954239e+00 (|T^5| = 5.43649170e+00) ==> Suspected discontinuity encountered at r=1.43954239e+00 (|T^5| = 5.78178410e+00) ==> Suspected discontinuity encountered at r=1.44954239e+00 (|T^5| = 5.37137237e+00) ==> Suspected discontinuity encountered at r=1.45954239e+00 (|T^5| = 4.31219557e+00) ==> Suspected discontinuity encountered at r=1.46954239e+00 (|T^5| = 2.83455064e+00) ==> Suspected discontinuity encountered at r=1.47954239e+00 (|T^5| = 1.15688991e+00) ==> Suspected discontinuity encountered at r=1.49954239e+00 (|T^5| = 2.16753032e+00) ==> Suspected discontinuity encountered at r=1.50954239e+00 (|T^5| = 3.53701457e+00) ==> Suspected discontinuity encountered at r=1.51954239e+00 (|T^5| = 4.50392145e+00) ==> Suspected discontinuity encountered at r=1.52954239e+00 (|T^5| = 4.89989970e+00) ==> Suspected discontinuity encountered at r=1.53954239e+00 (|T^5| = 4.65645916e+00) ==> Suspected discontinuity encountered at r=1.54954239e+00 (|T^5| = 3.84442668e+00) ==> Suspected discontinuity encountered at r=1.55954239e+00 (|T^5| = 2.64767213e+00) ==> Suspected discontinuity encountered at r=1.56954239e+00 (|T^5| = 1.25710964e+00) ==> Suspected discontinuity encountered at r=1.58954239e+00 (|T^5| = 1.52589436e+00) ==> Suspected discontinuity encountered at r=1.59954239e+00 (|T^5| = 2.69334652e+00) ==> Suspected discontinuity encountered at r=1.60954239e+00 (|T^5| = 3.55275632e+00) ==> Suspected discontinuity encountered at r=1.61954239e+00 (|T^5| = 3.10719925e+00) ==> Suspected discontinuity encountered at r=1.63954239e+00 (|T^5| = 7.06265632e+00) ==> Suspected discontinuity encountered at r=1.64954239e+00 (|T^5| = 8.98961122e+00) ==> Suspected discontinuity encountered at r=1.65954239e+00 (|T^5| = 4.97338349e+00) ==> Suspected discontinuity encountered at r=1.66954239e+00 (|T^5| = 1.27454095e+00) ==> Suspected discontinuity encountered at r=1.67954239e+00 (|T^5| = 1.00952363e+00) ==> Suspected discontinuity encountered at r=1.68954239e+00 (|T^5| = 1.97383926e+00) ==> Suspected discontinuity encountered at r=1.69954239e+00 (|T^5| = 2.70724102e+00) ==> Suspected discontinuity encountered at r=1.70954239e+00 (|T^5| = 3.09960116e+00) ==> Suspected discontinuity encountered at r=1.71954239e+00 (|T^5| = 3.08738598e+00) ==> Suspected discontinuity encountered at r=1.72954239e+00 (|T^5| = 2.68666477e+00) ==> Suspected discontinuity encountered at r=1.73954239e+00 (|T^5| = 1.99738355e+00) ==> Suspected discontinuity encountered at r=1.74954239e+00 (|T^5| = 1.14525601e+00) ==> Suspected discontinuity encountered at r=1.77954239e+00 (|T^5| = 1.39854849e+00) ==> Suspected discontinuity encountered at r=1.78954239e+00 (|T^5| = 2.00963772e+00) ==> Suspected discontinuity encountered at r=1.79954239e+00 (|T^5| = 1.32991241e+01) ==> Suspected discontinuity encountered at r=1.80954239e+00 (|T^5| = 4.72950099e+01) ==> Suspected discontinuity encountered at r=1.81954239e+00 (|T^5| = 7.13666942e+01) ==> Suspected discontinuity encountered at r=1.82954239e+00 (|T^5| = 4.92339958e+01) ==> Suspected discontinuity encountered at r=1.83954239e+00 (|T^5| = 1.33983763e+01) ==> Suspected discontinuity encountered at r=1.87954239e+00 (|T^5| = 1.45090739e+00) ==> Suspected discontinuity encountered at r=1.88954239e+00 (|T^5| = 1.75908339e+00) ==> Suspected discontinuity encountered at r=1.89954239e+00 (|T^5| = 1.83934029e+00) ==> Suspected discontinuity encountered at r=1.90954239e+00 (|T^5| = 1.68213845e+00) ==> Suspected discontinuity encountered at r=1.91954239e+00 (|T^5| = 1.33135951e+00) ==> Suspected discontinuity encountered at r=1.96954239e+00 (|T^5| = 1.02209315e+00) ==> Suspected discontinuity encountered at r=1.97954239e+00 (|T^5| = 1.27928980e+00) ==> Suspected discontinuity encountered at r=1.98954239e+00 (|T^5| = 1.37152410e+00) ==> Suspected discontinuity encountered at r=1.99954239e+00 (|T^5| = 1.28472053e+00) ==> Suspected discontinuity encountered at r=2.00954239e+00 (|T^5| = 1.04557884e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31093390e+00 -3.05288694e+00 31 63 none Cutoff separation: 7.82561853e+00 -1.14469077e-06 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.14469077e-06 ** NO ** 1st-Deriv 6.57915228e-06 ** NO ** 2nd-Deriv -3.88696246e-05 ** NO ** 3rd-Deriv 2.35929413e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15547,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeZr.dat") ==> Suspected discontinuity encountered at r=1.20546695e+00 (|T^5| = 1.71047060e+01) ==> Suspected discontinuity encountered at r=1.21546695e+00 (|T^5| = 1.05598696e+02) ==> Suspected discontinuity encountered at r=1.22546695e+00 (|T^5| = 2.55768177e+02) ==> Suspected discontinuity encountered at r=1.23546695e+00 (|T^5| = 3.03678036e+02) ==> Suspected discontinuity encountered at r=1.24546695e+00 (|T^5| = 1.77979401e+02) ==> Suspected discontinuity encountered at r=1.25546695e+00 (|T^5| = 4.22017124e+01) ==> Suspected discontinuity encountered at r=1.26546695e+00 (|T^5| = 1.47038642e+00) ==> Suspected discontinuity encountered at r=1.27546695e+00 (|T^5| = 1.31430692e+00) ==> Suspected discontinuity encountered at r=1.32546695e+00 (|T^5| = 1.43882828e+00) ==> Suspected discontinuity encountered at r=1.33546695e+00 (|T^5| = 1.98050049e+00) ==> Suspected discontinuity encountered at r=1.34546695e+00 (|T^5| = 2.31537066e+00) ==> Suspected discontinuity encountered at r=1.35546695e+00 (|T^5| = 2.36037061e+00) ==> Suspected discontinuity encountered at r=1.36546695e+00 (|T^5| = 2.09533689e+00) ==> Suspected discontinuity encountered at r=1.37546695e+00 (|T^5| = 1.57634786e+00) ==> Suspected discontinuity encountered at r=1.41546695e+00 (|T^5| = 1.44954350e+00) ==> Suspected discontinuity encountered at r=1.42546695e+00 (|T^5| = 2.07606295e+00) ==> Suspected discontinuity encountered at r=1.43546695e+00 (|T^5| = 2.46852635e+00) ==> Suspected discontinuity encountered at r=1.44546695e+00 (|T^5| = 2.55073527e+00) ==> Suspected discontinuity encountered at r=1.45546695e+00 (|T^5| = 2.30480070e+00) ==> Suspected discontinuity encountered at r=1.46546695e+00 (|T^5| = 1.78656349e+00) ==> Suspected discontinuity encountered at r=1.47546695e+00 (|T^5| = 1.08701021e+00) ==> Suspected discontinuity encountered at r=1.50546695e+00 (|T^5| = 1.23563112e+00) ==> Suspected discontinuity encountered at r=1.51546695e+00 (|T^5| = 1.85710326e+00) ==> Suspected discontinuity encountered at r=1.52546695e+00 (|T^5| = 2.26799268e+00) ==> Suspected discontinuity encountered at r=1.54546695e+00 (|T^5| = 1.10838906e+01) ==> Suspected discontinuity encountered at r=1.55546695e+00 (|T^5| = 2.43313192e+01) ==> Suspected discontinuity encountered at r=1.56546695e+00 (|T^5| = 2.44224716e+01) ==> Suspected discontinuity encountered at r=1.57546695e+00 (|T^5| = 1.20617820e+01) ==> Suspected discontinuity encountered at r=1.58546695e+00 (|T^5| = 2.72157020e+00) ==> Suspected discontinuity encountered at r=1.60546695e+00 (|T^5| = 1.53373227e+00) ==> Suspected discontinuity encountered at r=1.61546695e+00 (|T^5| = 1.92841448e+00) ==> Suspected discontinuity encountered at r=1.62546695e+00 (|T^5| = 2.08226482e+00) ==> Suspected discontinuity encountered at r=1.63546695e+00 (|T^5| = 1.96649547e+00) ==> Suspected discontinuity encountered at r=1.64546695e+00 (|T^5| = 1.61258540e+00) ==> Suspected discontinuity encountered at r=1.65546695e+00 (|T^5| = 1.09332774e+00) ==> Suspected discontinuity encountered at r=1.69546695e+00 (|T^5| = 1.19949073e+00) ==> Suspected discontinuity encountered at r=1.70546695e+00 (|T^5| = 1.56046243e+00) ==> Suspected discontinuity encountered at r=1.71546695e+00 (|T^5| = 1.72827149e+00) ==> Suspected discontinuity encountered at r=1.72546695e+00 (|T^5| = 1.67044577e+00) ==> Suspected discontinuity encountered at r=1.73546695e+00 (|T^5| = 1.40585789e+00) ==> Suspected discontinuity encountered at r=1.74546695e+00 (|T^5| = 7.00236080e+00) ==> Suspected discontinuity encountered at r=1.75546695e+00 (|T^5| = 2.47452386e+01) ==> Suspected discontinuity encountered at r=1.76546695e+00 (|T^5| = 3.63733118e+01) ==> Suspected discontinuity encountered at r=1.77546695e+00 (|T^5| = 2.32579285e+01) ==> Suspected discontinuity encountered at r=1.78546695e+00 (|T^5| = 4.37171326e+00) ==> Suspected discontinuity encountered at r=1.79546695e+00 (|T^5| = 1.54285535e+00) ==> Suspected discontinuity encountered at r=1.80546695e+00 (|T^5| = 1.38587451e+00) ==> Suspected discontinuity encountered at r=1.81546695e+00 (|T^5| = 1.37114046e+00) ==> Suspected discontinuity encountered at r=1.82546695e+00 (|T^5| = 1.18409919e+00) ==> Suspected discontinuity encountered at r=1.89546695e+00 (|T^5| = 1.08021304e+00) ==> Suspected discontinuity encountered at r=1.90546695e+00 (|T^5| = 1.09471627e+00) ==> Suspected discontinuity encountered at r=7.79546695e+00 (|T^5| = 1.37705033e+02) ----------------------------------------------------------------------------------------------------- DIMER Mg--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71621507e+00 -1.15844875e+00 32 64 none Cutoff separation: 7.82561853e+00 -7.56102357e-08 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.56102357e-08 yes 1st-Deriv 4.55500196e-07 yes 2nd-Deriv -2.81373834e-06 ** NO ** 3rd-Deriv 1.78153181e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35811,7.82562] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgMo.dat") ==> Suspected discontinuity encountered at r=1.38810753e+00 (|T^5| = 1.25585516e+00) ==> Suspected discontinuity encountered at r=1.39810753e+00 (|T^5| = 1.72660759e+00) ==> Suspected discontinuity encountered at r=1.40810753e+00 (|T^5| = 2.02028722e+00) ==> Suspected discontinuity encountered at r=1.41810753e+00 (|T^5| = 2.06080955e+00) ==> Suspected discontinuity encountered at r=1.42810753e+00 (|T^5| = 1.82895593e+00) ==> Suspected discontinuity encountered at r=1.43810753e+00 (|T^5| = 1.37303673e+00) ==> Suspected discontinuity encountered at r=1.47810753e+00 (|T^5| = 1.31216639e+00) ==> Suspected discontinuity encountered at r=1.48810753e+00 (|T^5| = 1.87404115e+00) ==> Suspected discontinuity encountered at r=1.49810753e+00 (|T^5| = 2.22757203e+00) ==> Suspected discontinuity encountered at r=1.50810753e+00 (|T^5| = 2.30272774e+00) ==> Suspected discontinuity encountered at r=1.51810753e+00 (|T^5| = 2.08186202e+00) ==> Suspected discontinuity encountered at r=1.52810753e+00 (|T^5| = 1.61327165e+00) ==> Suspected discontinuity encountered at r=1.56810753e+00 (|T^5| = 1.15910468e+00) ==> Suspected discontinuity encountered at r=1.57810753e+00 (|T^5| = 1.73667417e+00) ==> Suspected discontinuity encountered at r=1.58810753e+00 (|T^5| = 2.11987929e+00) ==> Suspected discontinuity encountered at r=1.59810753e+00 (|T^5| = 2.23762324e+00) ==> Suspected discontinuity encountered at r=1.60810753e+00 (|T^5| = 2.06414960e+00) ==> Suspected discontinuity encountered at r=1.61810753e+00 (|T^5| = 1.64332610e+00) ==> Suspected discontinuity encountered at r=1.62810753e+00 (|T^5| = 1.05748744e+00) ==> Suspected discontinuity encountered at r=1.66810753e+00 (|T^5| = 1.47986640e+00) ==> Suspected discontinuity encountered at r=1.67810753e+00 (|T^5| = 1.85970485e+00) ==> Suspected discontinuity encountered at r=1.68810753e+00 (|T^5| = 2.00951655e+00) ==> Suspected discontinuity encountered at r=1.69810753e+00 (|T^5| = 1.89977983e+00) ==> Suspected discontinuity encountered at r=1.70810753e+00 (|T^5| = 1.55745273e+00) ==> Suspected discontinuity encountered at r=1.71810753e+00 (|T^5| = 1.05204732e+00) ==> Suspected discontinuity encountered at r=1.75810753e+00 (|T^5| = 1.19938178e+00) ==> Suspected discontinuity encountered at r=1.76810753e+00 (|T^5| = 1.55988984e+00) ==> Suspected discontinuity encountered at r=1.77810753e+00 (|T^5| = 1.72601403e+00) ==> Suspected discontinuity encountered at r=1.78810753e+00 (|T^5| = 1.66284824e+00) ==> Suspected discontinuity encountered at r=1.79810753e+00 (|T^5| = 1.39279673e+00) ==> Suspected discontinuity encountered at r=1.85810753e+00 (|T^5| = 1.25724772e+00) ==> Suspected discontinuity encountered at r=1.86810753e+00 (|T^5| = 1.42629449e+00) ==> Suspected discontinuity encountered at r=1.87810753e+00 (|T^5| = 1.41410310e+00) ==> Suspected discontinuity encountered at r=1.88810753e+00 (|T^5| = 1.22209184e+00) ==> Suspected discontinuity encountered at r=1.95810753e+00 (|T^5| = 1.15884165e+00) ==> Suspected discontinuity encountered at r=1.96810753e+00 (|T^5| = 1.17062583e+00) ==> Suspected discontinuity encountered at r=1.97810753e+00 (|T^5| = 1.02522179e+00) ==> Suspected discontinuity encountered at r=2.02810753e+00 (|T^5| = 1.18163557e+01) ==> Suspected discontinuity encountered at r=2.03810753e+00 (|T^5| = 5.19091634e+01) ==> Suspected discontinuity encountered at r=2.04810753e+00 (|T^5| = 1.01368848e+02) ==> Suspected discontinuity encountered at r=2.05810753e+00 (|T^5| = 1.01778534e+02) ==> Suspected discontinuity encountered at r=2.06810753e+00 (|T^5| = 5.18153111e+01) ==> Suspected discontinuity encountered at r=2.07810753e+00 (|T^5| = 1.09000944e+01) ==> Suspected discontinuity encountered at r=2.20810753e+00 (|T^5| = 1.65243591e+00) ==> Suspected discontinuity encountered at r=2.21810753e+00 (|T^5| = 2.85805968e+00) ==> Suspected discontinuity encountered at r=2.22810753e+00 (|T^5| = 4.53620177e+00) ==> Suspected discontinuity encountered at r=2.23810753e+00 (|T^5| = 1.72063743e+01) ==> Suspected discontinuity encountered at r=2.24810753e+00 (|T^5| = 1.85177028e+01) ==> Suspected discontinuity encountered at r=2.25810753e+00 (|T^5| = 8.70589106e+00) ==> Suspected discontinuity encountered at r=2.26810753e+00 (|T^5| = 1.67902738e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52629520e+00 -9.25690090e-01 32 64 none Cutoff separation: 7.82561853e+00 -5.92430860e-08 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.92430860e-08 yes 1st-Deriv 3.56902298e-07 yes 2nd-Deriv -2.20469397e-06 ** NO ** 3rd-Deriv 1.39591715e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26315,7.82562] at 657 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgNi.dat") ==> Suspected discontinuity encountered at r=1.28314760e+00 (|T^5| = 1.30000116e+00) ==> Suspected discontinuity encountered at r=1.29314760e+00 (|T^5| = 1.09591513e+00) ==> Suspected discontinuity encountered at r=1.34314760e+00 (|T^5| = 1.34747271e+00) ==> Suspected discontinuity encountered at r=1.35314760e+00 (|T^5| = 1.75178973e+00) ==> Suspected discontinuity encountered at r=1.36314760e+00 (|T^5| = 1.96274462e+00) ==> Suspected discontinuity encountered at r=1.37314760e+00 (|T^5| = 1.92202077e+00) ==> Suspected discontinuity encountered at r=1.38314760e+00 (|T^5| = 1.63012464e+00) ==> Suspected discontinuity encountered at r=1.39314760e+00 (|T^5| = 1.14294115e+00) ==> Suspected discontinuity encountered at r=1.43314760e+00 (|T^5| = 1.35747865e+00) ==> Suspected discontinuity encountered at r=1.44314760e+00 (|T^5| = 1.82509396e+00) ==> Suspected discontinuity encountered at r=1.45314760e+00 (|T^5| = 2.07990409e+00) ==> Suspected discontinuity encountered at r=1.46314760e+00 (|T^5| = 2.06637830e+00) ==> Suspected discontinuity encountered at r=1.47314760e+00 (|T^5| = 1.78989080e+00) ==> Suspected discontinuity encountered at r=1.48314760e+00 (|T^5| = 1.30937220e+00) ==> Suspected discontinuity encountered at r=1.52314760e+00 (|T^5| = 1.20072091e+00) ==> Suspected discontinuity encountered at r=1.53314760e+00 (|T^5| = 1.67291585e+00) ==> Suspected discontinuity encountered at r=1.54314760e+00 (|T^5| = 1.95102865e+00) ==> Suspected discontinuity encountered at r=1.55314760e+00 (|T^5| = 1.97666985e+00) ==> Suspected discontinuity encountered at r=1.56314760e+00 (|T^5| = 1.74403560e+00) ==> Suspected discontinuity encountered at r=1.57314760e+00 (|T^5| = 1.31007947e+00) ==> Suspected discontinuity encountered at r=1.62314760e+00 (|T^5| = 1.39315534e+00) ==> Suspected discontinuity encountered at r=1.63314760e+00 (|T^5| = 1.67057468e+00) ==> Suspected discontinuity encountered at r=1.64314760e+00 (|T^5| = 1.73434579e+00) ==> Suspected discontinuity encountered at r=1.65314760e+00 (|T^5| = 1.57087129e+00) ==> Suspected discontinuity encountered at r=1.66314760e+00 (|T^5| = 1.22293476e+00) ==> Suspected discontinuity encountered at r=1.67314760e+00 (|T^5| = 1.56710382e+00) ==> Suspected discontinuity encountered at r=1.68314760e+00 (|T^5| = 6.48465779e+00) ==> Suspected discontinuity encountered at r=1.69314760e+00 (|T^5| = 1.72695600e+01) ==> Suspected discontinuity encountered at r=1.70314760e+00 (|T^5| = 2.29465434e+01) ==> Suspected discontinuity encountered at r=1.71314760e+00 (|T^5| = 1.49902408e+01) ==> Suspected discontinuity encountered at r=1.72314760e+00 (|T^5| = 3.58819018e+00) ==> Suspected discontinuity encountered at r=1.73314760e+00 (|T^5| = 1.03179020e+00) ==> Suspected discontinuity encountered at r=1.74314760e+00 (|T^5| = 1.36138048e+00) ==> Suspected discontinuity encountered at r=1.75314760e+00 (|T^5| = 1.09394759e+00) ==> Suspected discontinuity encountered at r=1.81314760e+00 (|T^5| = 1.09986864e+00) ==> Suspected discontinuity encountered at r=1.82314760e+00 (|T^5| = 1.19820248e+00) ==> Suspected discontinuity encountered at r=1.83314760e+00 (|T^5| = 1.42423453e+00) ==> Suspected discontinuity encountered at r=1.84314760e+00 (|T^5| = 2.12413379e+00) ==> Suspected discontinuity encountered at r=1.86314760e+00 (|T^5| = 1.00351677e+01) ==> Suspected discontinuity encountered at r=1.87314760e+00 (|T^5| = 1.71810910e+01) ==> Suspected discontinuity encountered at r=1.88314760e+00 (|T^5| = 1.17243816e+01) ==> Suspected discontinuity encountered at r=1.89314760e+00 (|T^5| = 3.08260886e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78742808e+00 -8.42862875e-01 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.61481851e-05 ** NO ** 2nd-Deriv 2.01527663e-04 ** NO ** 3rd-Deriv 2.68825535e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39371,7.82562] at 644 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgPb.dat") ==> Suspected discontinuity encountered at r=1.47371404e+00 (|T^5| = 5.28852292e+00) ==> Suspected discontinuity encountered at r=1.48371404e+00 (|T^5| = 2.28696165e+01) ==> Suspected discontinuity encountered at r=1.49371404e+00 (|T^5| = 3.62334658e+01) ==> Suspected discontinuity encountered at r=1.50371404e+00 (|T^5| = 2.44466558e+01) ==> Suspected discontinuity encountered at r=1.51371404e+00 (|T^5| = 3.91758239e+00) ==> Suspected discontinuity encountered at r=1.52371404e+00 (|T^5| = 2.35246361e+00) ==> Suspected discontinuity encountered at r=1.61371404e+00 (|T^5| = 1.04095868e+00) ==> Suspected discontinuity encountered at r=1.65371404e+00 (|T^5| = 2.49688744e+00) ==> Suspected discontinuity encountered at r=1.66371404e+00 (|T^5| = 1.22693437e+01) ==> Suspected discontinuity encountered at r=1.67371404e+00 (|T^5| = 2.57571568e+01) ==> Suspected discontinuity encountered at r=1.68371404e+00 (|T^5| = 2.63451815e+01) ==> Suspected discontinuity encountered at r=1.69371404e+00 (|T^5| = 1.24205724e+01) ==> Suspected discontinuity encountered at r=1.70371404e+00 (|T^5| = 1.10355540e+00) ==> Suspected discontinuity encountered at r=1.71371404e+00 (|T^5| = 1.24722756e+00) ==> Suspected discontinuity encountered at r=1.76371404e+00 (|T^5| = 5.52771373e+00) ==> Suspected discontinuity encountered at r=1.77371404e+00 (|T^5| = 3.18685968e+01) ==> Suspected discontinuity encountered at r=1.78371404e+00 (|T^5| = 6.70827017e+01) ==> Suspected discontinuity encountered at r=1.79371404e+00 (|T^5| = 6.86077638e+01) ==> Suspected discontinuity encountered at r=1.80371404e+00 (|T^5| = 3.38209165e+01) ==> Suspected discontinuity encountered at r=1.81371404e+00 (|T^5| = 5.55908216e+00) ==> Suspected discontinuity encountered at r=1.97371404e+00 (|T^5| = 1.05025732e+00) ==> Suspected discontinuity encountered at r=1.98371404e+00 (|T^5| = 8.97481330e+00) ==> Suspected discontinuity encountered at r=1.99371404e+00 (|T^5| = 1.80442980e+01) ==> Suspected discontinuity encountered at r=2.00371404e+00 (|T^5| = 1.63858426e+01) ==> Suspected discontinuity encountered at r=2.01371404e+00 (|T^5| = 6.97048521e+00) ==> Suspected discontinuity encountered at r=2.02371404e+00 (|T^5| = 1.12473406e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66819844e+00 -7.94638767e-01 32 64 none Cutoff separation: 7.82561852e+00 -5.25636172e-08 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -5.25636172e-08 yes 1st-Deriv 3.16601990e-07 yes 2nd-Deriv -1.95542226e-06 ** NO ** 3rd-Deriv 1.23789811e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33410,7.82562] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgPd.dat") ==> Suspected discontinuity encountered at r=1.39409922e+00 (|T^5| = 1.32483497e+00) ==> Suspected discontinuity encountered at r=1.40409922e+00 (|T^5| = 1.64635243e+00) ==> Suspected discontinuity encountered at r=1.41409922e+00 (|T^5| = 1.77516777e+00) ==> Suspected discontinuity encountered at r=1.42409922e+00 (|T^5| = 1.67398448e+00) ==> Suspected discontinuity encountered at r=1.43409922e+00 (|T^5| = 1.35945093e+00) ==> Suspected discontinuity encountered at r=1.48409922e+00 (|T^5| = 1.35551973e+00) ==> Suspected discontinuity encountered at r=1.49409922e+00 (|T^5| = 1.72732889e+00) ==> Suspected discontinuity encountered at r=1.50409922e+00 (|T^5| = 1.89054916e+00) ==> Suspected discontinuity encountered at r=1.51409922e+00 (|T^5| = 1.81055783e+00) ==> Suspected discontinuity encountered at r=1.52409922e+00 (|T^5| = 1.50861715e+00) ==> Suspected discontinuity encountered at r=1.53409922e+00 (|T^5| = 1.04036367e+00) ==> Suspected discontinuity encountered at r=1.57409922e+00 (|T^5| = 1.20840798e+00) ==> Suspected discontinuity encountered at r=1.58409922e+00 (|T^5| = 1.58373915e+00) ==> Suspected discontinuity encountered at r=1.59409922e+00 (|T^5| = 1.77254809e+00) ==> Suspected discontinuity encountered at r=1.60409922e+00 (|T^5| = 1.73773128e+00) ==> Suspected discontinuity encountered at r=1.61409922e+00 (|T^5| = 1.48506598e+00) ==> Suspected discontinuity encountered at r=1.62409922e+00 (|T^5| = 1.06323742e+00) ==> Suspected discontinuity encountered at r=1.67409922e+00 (|T^5| = 1.36101828e+00) ==> Suspected discontinuity encountered at r=1.68409922e+00 (|T^5| = 1.56516039e+00) ==> Suspected discontinuity encountered at r=1.69409922e+00 (|T^5| = 1.56239011e+00) ==> Suspected discontinuity encountered at r=1.70409922e+00 (|T^5| = 1.36104457e+00) ==> Suspected discontinuity encountered at r=1.71409922e+00 (|T^5| = 1.01649752e+00) ==> Suspected discontinuity encountered at r=1.74409922e+00 (|T^5| = 1.31570592e+00) ==> Suspected discontinuity encountered at r=1.75409922e+00 (|T^5| = 1.32718136e+01) ==> Suspected discontinuity encountered at r=1.76409922e+00 (|T^5| = 4.27546350e+01) ==> Suspected discontinuity encountered at r=1.77409922e+00 (|T^5| = 6.68293594e+01) ==> Suspected discontinuity encountered at r=1.78409922e+00 (|T^5| = 5.53797756e+01) ==> Suspected discontinuity encountered at r=1.79409922e+00 (|T^5| = 2.30336357e+01) ==> Suspected discontinuity encountered at r=1.80409922e+00 (|T^5| = 3.24871479e+00) ==> Suspected discontinuity encountered at r=1.86409922e+00 (|T^5| = 1.06638445e+00) ==> Suspected discontinuity encountered at r=1.87409922e+00 (|T^5| = 1.11832274e+00) ==> Suspected discontinuity encountered at r=1.88409922e+00 (|T^5| = 1.02528222e+00) ==> Suspected discontinuity encountered at r=1.93409922e+00 (|T^5| = 1.06709056e+00) ==> Suspected discontinuity encountered at r=1.94409922e+00 (|T^5| = 1.21931777e+01) ==> Suspected discontinuity encountered at r=1.95409922e+00 (|T^5| = 2.50044289e+01) ==> Suspected discontinuity encountered at r=1.96409922e+00 (|T^5| = 2.20058023e+01) ==> Suspected discontinuity encountered at r=1.97409922e+00 (|T^5| = 8.22323364e+00) ==> Suspected discontinuity encountered at r=7.79409922e+00 (|T^5| = 1.05246393e+01) ----------------------------------------------------------------------------------------------------- DIMER Mg--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90718862e+00 -6.27600757e-01 33 67 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.38429358e-07 yes 2nd-Deriv 7.80928537e-06 ** NO ** 3rd-Deriv 1.13547245e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45359,7.82562] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgPt.dat") ==> Suspected discontinuity encountered at r=1.57359431e+00 (|T^5| = 2.91839122e+00) ==> Suspected discontinuity encountered at r=1.58359431e+00 (|T^5| = 1.95149588e+01) ==> Suspected discontinuity encountered at r=1.59359431e+00 (|T^5| = 3.45706533e+01) ==> Suspected discontinuity encountered at r=1.60359431e+00 (|T^5| = 2.63685506e+01) ==> Suspected discontinuity encountered at r=1.61359431e+00 (|T^5| = 8.39930915e+00) ==> Suspected discontinuity encountered at r=1.62359431e+00 (|T^5| = 1.05147926e+00) ==> Suspected discontinuity encountered at r=1.82359431e+00 (|T^5| = 1.14243641e+01) ==> Suspected discontinuity encountered at r=1.83359431e+00 (|T^5| = 5.63638663e+01) ==> Suspected discontinuity encountered at r=1.84359431e+00 (|T^5| = 1.12900474e+02) ==> Suspected discontinuity encountered at r=1.85359431e+00 (|T^5| = 1.14486953e+02) ==> Suspected discontinuity encountered at r=1.86359431e+00 (|T^5| = 5.89188891e+01) ==> Suspected discontinuity encountered at r=1.87359431e+00 (|T^5| = 1.28372874e+01) ==> Suspected discontinuity encountered at r=2.05359431e+00 (|T^5| = 1.77753417e+00) ==> Suspected discontinuity encountered at r=2.06359431e+00 (|T^5| = 9.69622529e+00) ==> Suspected discontinuity encountered at r=2.07359431e+00 (|T^5| = 1.72020143e+01) ==> Suspected discontinuity encountered at r=2.08359431e+00 (|T^5| = 1.44781870e+01) ==> Suspected discontinuity encountered at r=2.09359431e+00 (|T^5| = 5.89354186e+00) ==> Suspected discontinuity encountered at r=2.10359431e+00 (|T^5| = 1.05220137e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80164582e+00 -1.26403950e+00 32 64 none Cutoff separation: 7.82561853e+00 -7.72521467e-08 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.72521467e-08 yes 1st-Deriv 4.65364916e-07 yes 2nd-Deriv -2.87455192e-06 ** NO ** 3rd-Deriv 1.82003271e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40082,7.82562] at 643 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgTa.dat") ==> Suspected discontinuity encountered at r=1.44082291e+00 (|T^5| = 1.00112771e+00) ==> Suspected discontinuity encountered at r=1.45082291e+00 (|T^5| = 1.59349288e+00) ==> Suspected discontinuity encountered at r=1.46082291e+00 (|T^5| = 2.04513388e+00) ==> Suspected discontinuity encountered at r=1.47082291e+00 (|T^5| = 2.25988941e+00) ==> Suspected discontinuity encountered at r=1.48082291e+00 (|T^5| = 2.18072533e+00) ==> Suspected discontinuity encountered at r=1.49082291e+00 (|T^5| = 1.82085848e+00) ==> Suspected discontinuity encountered at r=1.50082291e+00 (|T^5| = 1.25516401e+00) ==> Suspected discontinuity encountered at r=1.54082291e+00 (|T^5| = 1.58761263e+00) ==> Suspected discontinuity encountered at r=1.55082291e+00 (|T^5| = 2.10029254e+00) ==> Suspected discontinuity encountered at r=1.56082291e+00 (|T^5| = 2.36266967e+00) ==> Suspected discontinuity encountered at r=1.57082291e+00 (|T^5| = 2.32025384e+00) ==> Suspected discontinuity encountered at r=1.58082291e+00 (|T^5| = 1.98404953e+00) ==> Suspected discontinuity encountered at r=1.59082291e+00 (|T^5| = 1.42675430e+00) ==> Suspected discontinuity encountered at r=1.63082291e+00 (|T^5| = 1.39631839e+00) ==> Suspected discontinuity encountered at r=1.64082291e+00 (|T^5| = 1.91558675e+00) ==> Suspected discontinuity encountered at r=1.65082291e+00 (|T^5| = 2.20779926e+00) ==> Suspected discontinuity encountered at r=1.66082291e+00 (|T^5| = 2.21501161e+00) ==> Suspected discontinuity encountered at r=1.67082291e+00 (|T^5| = 1.93829700e+00) ==> Suspected discontinuity encountered at r=1.68082291e+00 (|T^5| = 1.44393920e+00) ==> Suspected discontinuity encountered at r=1.72082291e+00 (|T^5| = 1.14251560e+00) ==> Suspected discontinuity encountered at r=1.73082291e+00 (|T^5| = 1.63516518e+00) ==> Suspected discontinuity encountered at r=1.74082291e+00 (|T^5| = 1.93267323e+00) ==> Suspected discontinuity encountered at r=1.75082291e+00 (|T^5| = 1.98281532e+00) ==> Suspected discontinuity encountered at r=1.76082291e+00 (|T^5| = 1.77930717e+00) ==> Suspected discontinuity encountered at r=1.77082291e+00 (|T^5| = 1.37214910e+00) ==> Suspected discontinuity encountered at r=1.82082291e+00 (|T^5| = 1.33726282e+00) ==> Suspected discontinuity encountered at r=1.83082291e+00 (|T^5| = 1.62478056e+00) ==> Suspected discontinuity encountered at r=1.84082291e+00 (|T^5| = 1.70503034e+00) ==> Suspected discontinuity encountered at r=1.85082291e+00 (|T^5| = 1.56555368e+00) ==> Suspected discontinuity encountered at r=1.86082291e+00 (|T^5| = 1.24360491e+00) ==> Suspected discontinuity encountered at r=1.91082291e+00 (|T^5| = 1.05383644e+00) ==> Suspected discontinuity encountered at r=1.92082291e+00 (|T^5| = 1.32027438e+00) ==> Suspected discontinuity encountered at r=1.93082291e+00 (|T^5| = 1.41944875e+00) ==> Suspected discontinuity encountered at r=1.94082291e+00 (|T^5| = 1.33743406e+00) ==> Suspected discontinuity encountered at r=1.95082291e+00 (|T^5| = 1.09796801e+00) ==> Suspected discontinuity encountered at r=2.01082291e+00 (|T^5| = 1.05355970e+00) ==> Suspected discontinuity encountered at r=2.02082291e+00 (|T^5| = 1.16242233e+00) ==> Suspected discontinuity encountered at r=2.03082291e+00 (|T^5| = 1.11782253e+00) ==> Suspected discontinuity encountered at r=2.21082291e+00 (|T^5| = 3.45252048e+00) ==> Suspected discontinuity encountered at r=2.22082291e+00 (|T^5| = 2.22433661e+01) ==> Suspected discontinuity encountered at r=2.23082291e+00 (|T^5| = 4.87222484e+01) ==> Suspected discontinuity encountered at r=2.24082291e+00 (|T^5| = 5.26189187e+01) ==> Suspected discontinuity encountered at r=2.25082291e+00 (|T^5| = 2.86621473e+01) ==> Suspected discontinuity encountered at r=2.26082291e+00 (|T^5| = 6.67090507e+00) ==> Suspected discontinuity encountered at r=2.40082291e+00 (|T^5| = 1.43627148e+00) ==> Suspected discontinuity encountered at r=2.41082291e+00 (|T^5| = 3.09299816e+00) ==> Suspected discontinuity encountered at r=2.42082291e+00 (|T^5| = 3.16766844e+00) ==> Suspected discontinuity encountered at r=2.43082291e+00 (|T^5| = 1.47525641e+01) ==> Suspected discontinuity encountered at r=2.44082291e+00 (|T^5| = 1.62812394e+01) ==> Suspected discontinuity encountered at r=2.45082291e+00 (|T^5| = 7.46633861e+00) ==> Suspected discontinuity encountered at r=2.46082291e+00 (|T^5| = 1.02165619e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72966878e+00 -1.04266971e+00 32 65 none Cutoff separation: 7.82561853e+00 -8.32635404e-08 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.32635404e-08 yes 1st-Deriv 4.95913152e-07 yes 2nd-Deriv -3.03045577e-06 ** NO ** 3rd-Deriv 1.89929255e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36483,7.82562] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgTi.dat") ==> Suspected discontinuity encountered at r=1.38483439e+00 (|T^5| = 1.33528455e+00) ==> Suspected discontinuity encountered at r=1.39483439e+00 (|T^5| = 1.19892151e+00) ==> Suspected discontinuity encountered at r=1.44483439e+00 (|T^5| = 1.01229140e+00) ==> Suspected discontinuity encountered at r=1.45483439e+00 (|T^5| = 1.43699407e+00) ==> Suspected discontinuity encountered at r=1.46483439e+00 (|T^5| = 1.71208553e+00) ==> Suspected discontinuity encountered at r=1.47483439e+00 (|T^5| = 1.77576948e+00) ==> Suspected discontinuity encountered at r=1.48483439e+00 (|T^5| = 1.61005974e+00) ==> Suspected discontinuity encountered at r=1.49483439e+00 (|T^5| = 1.24554038e+00) ==> Suspected discontinuity encountered at r=1.54483439e+00 (|T^5| = 1.43702675e+00) ==> Suspected discontinuity encountered at r=1.55483439e+00 (|T^5| = 1.75657688e+00) ==> Suspected discontinuity encountered at r=1.56483439e+00 (|T^5| = 1.85643538e+00) ==> Suspected discontinuity encountered at r=1.57483439e+00 (|T^5| = 1.71405725e+00) ==> Suspected discontinuity encountered at r=1.58483439e+00 (|T^5| = 1.36268515e+00) ==> Suspected discontinuity encountered at r=1.63483439e+00 (|T^5| = 1.28083857e+00) ==> Suspected discontinuity encountered at r=1.64483439e+00 (|T^5| = 1.61006317e+00) ==> Suspected discontinuity encountered at r=1.65483439e+00 (|T^5| = 1.73869957e+00) ==> Suspected discontinuity encountered at r=1.66483439e+00 (|T^5| = 1.64115630e+00) ==> Suspected discontinuity encountered at r=1.67483439e+00 (|T^5| = 1.34137025e+00) ==> Suspected discontinuity encountered at r=1.72483439e+00 (|T^5| = 1.06966137e+00) ==> Suspected discontinuity encountered at r=1.73483439e+00 (|T^5| = 1.39325338e+00) ==> Suspected discontinuity encountered at r=1.74483439e+00 (|T^5| = 1.54169590e+00) ==> Suspected discontinuity encountered at r=1.75483439e+00 (|T^5| = 1.48566303e+00) ==> Suspected discontinuity encountered at r=1.76483439e+00 (|T^5| = 1.24228392e+00) ==> Suspected discontinuity encountered at r=1.82483439e+00 (|T^5| = 1.14224720e+00) ==> Suspected discontinuity encountered at r=1.83483439e+00 (|T^5| = 1.29484934e+00) ==> Suspected discontinuity encountered at r=1.84483439e+00 (|T^5| = 1.27973087e+00) ==> Suspected discontinuity encountered at r=1.85483439e+00 (|T^5| = 1.10387766e+00) ==> Suspected discontinuity encountered at r=1.92483439e+00 (|T^5| = 1.08186232e+00) ==> Suspected discontinuity encountered at r=1.93483439e+00 (|T^5| = 1.09801717e+00) ==> Suspected discontinuity encountered at r=1.97483439e+00 (|T^5| = 1.72581357e+01) ==> Suspected discontinuity encountered at r=1.98483439e+00 (|T^5| = 8.62041878e+01) ==> Suspected discontinuity encountered at r=1.99483439e+00 (|T^5| = 1.75055618e+02) ==> Suspected discontinuity encountered at r=2.00483439e+00 (|T^5| = 1.78332608e+02) ==> Suspected discontinuity encountered at r=2.01483439e+00 (|T^5| = 9.10391951e+01) ==> Suspected discontinuity encountered at r=2.02483439e+00 (|T^5| = 1.83895980e+01) ==> Suspected discontinuity encountered at r=2.17483439e+00 (|T^5| = 1.23767292e+00) ==> Suspected discontinuity encountered at r=2.18483439e+00 (|T^5| = 7.58028785e+00) ==> Suspected discontinuity encountered at r=2.19483439e+00 (|T^5| = 1.18182680e+01) ==> Suspected discontinuity encountered at r=2.20483439e+00 (|T^5| = 7.66029733e+00) ==> Suspected discontinuity encountered at r=2.21483439e+00 (|T^5| = 1.80219273e+00) ==> Suspected discontinuity encountered at r=7.79483439e+00 (|T^5| = 1.00547639e+01) ----------------------------------------------------------------------------------------------------- DIMER Mg--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77888172e+00 -1.25958204e+00 32 65 none Cutoff separation: 7.82561852e+00 -7.90118463e-08 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.90118463e-08 yes 1st-Deriv 4.75994858e-07 yes 2nd-Deriv -2.94035256e-06 ** NO ** 3rd-Deriv 1.86173807e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38944,7.82562] at 644 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgW.dat") ==> Suspected discontinuity encountered at r=1.40944086e+00 (|T^5| = 1.45137942e+00) ==> Suspected discontinuity encountered at r=1.41944086e+00 (|T^5| = 2.60418582e+00) ==> Suspected discontinuity encountered at r=1.42944086e+00 (|T^5| = 3.52490825e+00) ==> Suspected discontinuity encountered at r=1.43944086e+00 (|T^5| = 4.04005703e+00) ==> Suspected discontinuity encountered at r=1.44944086e+00 (|T^5| = 4.03949704e+00) ==> Suspected discontinuity encountered at r=1.45944086e+00 (|T^5| = 3.52403933e+00) ==> Suspected discontinuity encountered at r=1.46944086e+00 (|T^5| = 2.60311598e+00) ==> Suspected discontinuity encountered at r=1.47944086e+00 (|T^5| = 1.41934706e+00) ==> Suspected discontinuity encountered at r=1.49944086e+00 (|T^5| = 1.19243661e+00) ==> Suspected discontinuity encountered at r=1.50944086e+00 (|T^5| = 2.39470119e+00) ==> Suspected discontinuity encountered at r=1.51944086e+00 (|T^5| = 3.36439421e+00) ==> Suspected discontinuity encountered at r=1.52944086e+00 (|T^5| = 3.94653423e+00) ==> Suspected discontinuity encountered at r=1.53944086e+00 (|T^5| = 4.02658442e+00) ==> Suspected discontinuity encountered at r=1.54944086e+00 (|T^5| = 3.58758684e+00) ==> Suspected discontinuity encountered at r=1.55944086e+00 (|T^5| = 2.73355136e+00) ==> Suspected discontinuity encountered at r=1.56944086e+00 (|T^5| = 1.61770712e+00) ==> Suspected discontinuity encountered at r=1.59944086e+00 (|T^5| = 1.98840767e+00) ==> Suspected discontinuity encountered at r=1.60944086e+00 (|T^5| = 2.92814747e+00) ==> Suspected discontinuity encountered at r=1.61944086e+00 (|T^5| = 3.52452760e+00) ==> Suspected discontinuity encountered at r=1.62944086e+00 (|T^5| = 3.67276603e+00) ==> Suspected discontinuity encountered at r=1.63944086e+00 (|T^5| = 3.34802775e+00) ==> Suspected discontinuity encountered at r=1.64944086e+00 (|T^5| = 2.63187802e+00) ==> Suspected discontinuity encountered at r=1.65944086e+00 (|T^5| = 1.65911496e+00) ==> Suspected discontinuity encountered at r=1.68944086e+00 (|T^5| = 1.54317737e+00) ==> Suspected discontinuity encountered at r=1.69944086e+00 (|T^5| = 2.39719638e+00) ==> Suspected discontinuity encountered at r=1.70944086e+00 (|T^5| = 2.97358261e+00) ==> Suspected discontinuity encountered at r=1.71944086e+00 (|T^5| = 3.17634076e+00) ==> Suspected discontinuity encountered at r=1.72944086e+00 (|T^5| = 2.96525802e+00) ==> Suspected discontinuity encountered at r=1.73944086e+00 (|T^5| = 2.39707137e+00) ==> Suspected discontinuity encountered at r=1.74944086e+00 (|T^5| = 1.58985542e+00) ==> Suspected discontinuity encountered at r=1.77944086e+00 (|T^5| = 1.13865079e+00) ==> Suspected discontinuity encountered at r=1.78944086e+00 (|T^5| = 1.88924616e+00) ==> Suspected discontinuity encountered at r=1.79944086e+00 (|T^5| = 2.41898794e+00) ==> Suspected discontinuity encountered at r=1.80944086e+00 (|T^5| = 2.64663121e+00) ==> Suspected discontinuity encountered at r=1.81944086e+00 (|T^5| = 2.52987504e+00) ==> Suspected discontinuity encountered at r=1.82944086e+00 (|T^5| = 2.10364113e+00) ==> Suspected discontinuity encountered at r=1.83944086e+00 (|T^5| = 1.45963576e+00) ==> Suspected discontinuity encountered at r=1.87944086e+00 (|T^5| = 1.44128770e+00) ==> Suspected discontinuity encountered at r=1.88944086e+00 (|T^5| = 1.91415092e+00) ==> Suspected discontinuity encountered at r=1.89944086e+00 (|T^5| = 2.15108932e+00) ==> Suspected discontinuity encountered at r=1.90944086e+00 (|T^5| = 2.10684654e+00) ==> Suspected discontinuity encountered at r=1.91944086e+00 (|T^5| = 1.79857782e+00) ==> Suspected discontinuity encountered at r=1.92944086e+00 (|T^5| = 1.29664305e+00) ==> Suspected discontinuity encountered at r=1.96944086e+00 (|T^5| = 1.06857065e+00) ==> Suspected discontinuity encountered at r=1.97944086e+00 (|T^5| = 1.47642461e+00) ==> Suspected discontinuity encountered at r=1.98944086e+00 (|T^5| = 1.70439429e+00) ==> Suspected discontinuity encountered at r=1.99944086e+00 (|T^5| = 1.70962224e+00) ==> Suspected discontinuity encountered at r=2.00944086e+00 (|T^5| = 1.49507319e+00) ==> Suspected discontinuity encountered at r=2.01944086e+00 (|T^5| = 1.11444894e+00) ==> Suspected discontinuity encountered at r=2.06944086e+00 (|T^5| = 1.11892342e+00) ==> Suspected discontinuity encountered at r=2.07944086e+00 (|T^5| = 1.33552247e+00) ==> Suspected discontinuity encountered at r=2.08944086e+00 (|T^5| = 1.37162102e+00) ==> Suspected discontinuity encountered at r=2.09944086e+00 (|T^5| = 1.22611916e+00) ==> Suspected discontinuity encountered at r=2.16944086e+00 (|T^5| = 1.01864814e+00) ==> Suspected discontinuity encountered at r=2.17944086e+00 (|T^5| = 1.07732842e+00) ==> Suspected discontinuity encountered at r=2.21944086e+00 (|T^5| = 1.70839725e+00) ==> Suspected discontinuity encountered at r=2.22944086e+00 (|T^5| = 3.34119999e+00) ==> Suspected discontinuity encountered at r=2.23944086e+00 (|T^5| = 4.88514562e+00) ==> Suspected discontinuity encountered at r=2.24944086e+00 (|T^5| = 5.92325605e+00) ==> Suspected discontinuity encountered at r=2.25944086e+00 (|T^5| = 4.44325262e+00) ==> Suspected discontinuity encountered at r=2.26944086e+00 (|T^5| = 1.84251607e+00) ==> Suspected discontinuity encountered at r=2.38944086e+00 (|T^5| = 1.02921289e+00) ==> Suspected discontinuity encountered at r=2.39944086e+00 (|T^5| = 2.72953699e+00) ==> Suspected discontinuity encountered at r=2.40944086e+00 (|T^5| = 1.59625859e+00) ==> Suspected discontinuity encountered at r=2.41944086e+00 (|T^5| = 9.59745163e+00) ==> Suspected discontinuity encountered at r=2.42944086e+00 (|T^5| = 9.73917396e+00) ==> Suspected discontinuity encountered at r=2.43944086e+00 (|T^5| = 3.44551557e+00) ----------------------------------------------------------------------------------------------------- DIMER Mg--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89557121e+00 -1.22749323e+00 33 66 none Cutoff separation: 7.82561853e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.54832417e-05 ** NO ** 2nd-Deriv 7.38307696e-04 ** NO ** 3rd-Deriv 1.20692316e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44779,7.82562] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgZr.dat") ==> Suspected discontinuity encountered at r=1.50778560e+00 (|T^5| = 1.18778890e+00) ==> Suspected discontinuity encountered at r=1.51778560e+00 (|T^5| = 1.32673905e+00) ==> Suspected discontinuity encountered at r=1.52778560e+00 (|T^5| = 1.29734435e+00) ==> Suspected discontinuity encountered at r=1.53778560e+00 (|T^5| = 1.10048401e+00) ==> Suspected discontinuity encountered at r=1.59778560e+00 (|T^5| = 1.29822682e+00) ==> Suspected discontinuity encountered at r=1.60778560e+00 (|T^5| = 1.47844588e+00) ==> Suspected discontinuity encountered at r=1.61778560e+00 (|T^5| = 1.46692915e+00) ==> Suspected discontinuity encountered at r=1.62778560e+00 (|T^5| = 1.26679366e+00) ==> Suspected discontinuity encountered at r=1.68778560e+00 (|T^5| = 1.22820996e+00) ==> Suspected discontinuity encountered at r=1.69778560e+00 (|T^5| = 1.42959999e+00) ==> Suspected discontinuity encountered at r=1.70778560e+00 (|T^5| = 1.44854618e+00) ==> Suspected discontinuity encountered at r=1.71778560e+00 (|T^5| = 1.28171858e+00) ==> Suspected discontinuity encountered at r=1.77778560e+00 (|T^5| = 1.07398926e+00) ==> Suspected discontinuity encountered at r=1.78778560e+00 (|T^5| = 1.28541009e+00) ==> Suspected discontinuity encountered at r=1.79778560e+00 (|T^5| = 1.33315564e+00) ==> Suspected discontinuity encountered at r=1.80778560e+00 (|T^5| = 1.20794540e+00) ==> Suspected discontinuity encountered at r=1.87778560e+00 (|T^5| = 1.09971769e+00) ==> Suspected discontinuity encountered at r=1.88778560e+00 (|T^5| = 1.16522407e+00) ==> Suspected discontinuity encountered at r=1.89778560e+00 (|T^5| = 1.08204658e+00) ==> Suspected discontinuity encountered at r=2.25778560e+00 (|T^5| = 1.29495769e+01) ==> Suspected discontinuity encountered at r=2.26778560e+00 (|T^5| = 6.37260148e+01) ==> Suspected discontinuity encountered at r=2.27778560e+00 (|T^5| = 1.27654449e+02) ==> Suspected discontinuity encountered at r=2.28778560e+00 (|T^5| = 1.29372497e+02) ==> Suspected discontinuity encountered at r=2.29778560e+00 (|T^5| = 6.63915331e+01) ==> Suspected discontinuity encountered at r=2.30778560e+00 (|T^5| = 1.41831702e+01) ==> Suspected discontinuity encountered at r=2.47778560e+00 (|T^5| = 1.46949020e+00) ==> Suspected discontinuity encountered at r=2.48778560e+00 (|T^5| = 1.00422792e+01) ==> Suspected discontinuity encountered at r=2.49778560e+00 (|T^5| = 1.85255421e+01) ==> Suspected discontinuity encountered at r=2.50778560e+00 (|T^5| = 1.56675323e+01) ==> Suspected discontinuity encountered at r=2.51778560e+00 (|T^5| = 6.08745548e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18575740e+00 -2.52972539e+00 31 62 none Cutoff separation: 7.82561853e+00 -5.66955295e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.66955295e-12 yes 1st-Deriv 2.85116658e-11 yes 2nd-Deriv -1.47167768e-10 yes 3rd-Deriv 7.79495396e-10 yes C o n t i n u i t y Checking continuity for r = [1.09288,7.82562] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoNi.dat") ==> Suspected discontinuity encountered at r=1.11287870e+00 (|T^5| = 2.65318469e+00) ==> Suspected discontinuity encountered at r=1.12287870e+00 (|T^5| = 2.03215631e+00) ==> Suspected discontinuity encountered at r=1.13287870e+00 (|T^5| = 1.33062514e+00) ==> Suspected discontinuity encountered at r=1.20287870e+00 (|T^5| = 1.16685935e+01) ==> Suspected discontinuity encountered at r=1.21287870e+00 (|T^5| = 6.00720612e+01) ==> Suspected discontinuity encountered at r=1.22287870e+00 (|T^5| = 1.20824116e+02) ==> Suspected discontinuity encountered at r=1.23287870e+00 (|T^5| = 1.21246194e+02) ==> Suspected discontinuity encountered at r=1.24287870e+00 (|T^5| = 6.07271703e+01) ==> Suspected discontinuity encountered at r=1.25287870e+00 (|T^5| = 1.19149074e+01) ==> Suspected discontinuity encountered at r=1.36287870e+00 (|T^5| = 1.09813510e+00) ==> Suspected discontinuity encountered at r=1.37287870e+00 (|T^5| = 1.27616959e+00) ==> Suspected discontinuity encountered at r=1.38287870e+00 (|T^5| = 1.28450471e+00) ==> Suspected discontinuity encountered at r=1.39287870e+00 (|T^5| = 1.05763253e+01) ==> Suspected discontinuity encountered at r=1.40287870e+00 (|T^5| = 3.95980279e+01) ==> Suspected discontinuity encountered at r=1.41287870e+00 (|T^5| = 6.00722661e+01) ==> Suspected discontinuity encountered at r=1.42287870e+00 (|T^5| = 4.07912694e+01) ==> Suspected discontinuity encountered at r=1.43287870e+00 (|T^5| = 1.00479194e+01) ==> Suspected discontinuity encountered at r=1.45287870e+00 (|T^5| = 1.16713685e+00) ==> Suspected discontinuity encountered at r=1.46287870e+00 (|T^5| = 1.38029810e+00) ==> Suspected discontinuity encountered at r=1.47287870e+00 (|T^5| = 1.42099373e+00) ==> Suspected discontinuity encountered at r=1.48287870e+00 (|T^5| = 1.27834323e+00) ==> Suspected discontinuity encountered at r=1.54287870e+00 (|T^5| = 1.05934417e+00) ==> Suspected discontinuity encountered at r=1.55287870e+00 (|T^5| = 1.28539276e+00) ==> Suspected discontinuity encountered at r=1.56287870e+00 (|T^5| = 1.34917562e+00) ==> Suspected discontinuity encountered at r=1.57287870e+00 (|T^5| = 1.23851431e+00) ==> Suspected discontinuity encountered at r=1.64287870e+00 (|T^5| = 1.10239642e+00) ==> Suspected discontinuity encountered at r=1.65287870e+00 (|T^5| = 1.18484060e+00) ==> Suspected discontinuity encountered at r=1.66287870e+00 (|T^5| = 1.11345692e+00) ==> Suspected discontinuity encountered at r=3.75287870e+00 (|T^5| = 1.99460954e+00) ==> Suspected discontinuity encountered at r=3.76287870e+00 (|T^5| = 3.96260161e+00) ==> Suspected discontinuity encountered at r=3.77287870e+00 (|T^5| = 4.03114214e+00) ==> Suspected discontinuity encountered at r=3.78287870e+00 (|T^5| = 2.09958883e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63277732e+00 -1.57370905e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 25 27 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26955252e-05 ** NO ** 2nd-Deriv 1.52126091e-04 ** NO ** 3rd-Deriv 1.87037238e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31639,7.82562] at 651 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoPb.dat") ==> Suspected discontinuity encountered at r=1.92638866e+00 (|T^5| = 7.38532734e+00) ==> Suspected discontinuity encountered at r=1.93638866e+00 (|T^5| = 2.89946286e+01) ==> Suspected discontinuity encountered at r=1.94638866e+00 (|T^5| = 4.86172102e+01) ==> Suspected discontinuity encountered at r=1.95638866e+00 (|T^5| = 4.07912934e+01) ==> Suspected discontinuity encountered at r=1.96638866e+00 (|T^5| = 1.65653055e+01) ==> Suspected discontinuity encountered at r=1.97638866e+00 (|T^5| = 2.32460336e+00) ==> Suspected discontinuity encountered at r=2.10638866e+00 (|T^5| = 1.14248845e+00) ==> Suspected discontinuity encountered at r=2.11638866e+00 (|T^5| = 9.18765178e+00) ==> Suspected discontinuity encountered at r=2.12638866e+00 (|T^5| = 2.15544945e+01) ==> Suspected discontinuity encountered at r=2.13638866e+00 (|T^5| = 2.34112961e+01) ==> Suspected discontinuity encountered at r=2.14638866e+00 (|T^5| = 1.20246379e+01) ==> Suspected discontinuity encountered at r=2.15638866e+00 (|T^5| = 2.18627804e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35355854e+00 -1.93323686e+00 32 65 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -1.20258636e-10 yes 2nd-Deriv 3.79893856e-08 yes 3rd-Deriv -9.69197003e-07 yes C o n t i n u i t y Checking continuity for r = [1.17678,7.82562] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoPd.dat") ==> Suspected discontinuity encountered at r=1.37677927e+00 (|T^5| = 2.54459343e+00) ==> Suspected discontinuity encountered at r=1.38677927e+00 (|T^5| = 3.95484283e+00) ==> Suspected discontinuity encountered at r=1.39677927e+00 (|T^5| = 2.75001005e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoPd.dat") ==> Suspected discontinuity encountered at r=1.19677927e+00 (|T^5| = 1.25362824e+00) ==> Suspected discontinuity encountered at r=1.20677927e+00 (|T^5| = 1.09924727e+00) ==> Suspected discontinuity encountered at r=1.35677927e+00 (|T^5| = 1.53924161e+01) ==> Suspected discontinuity encountered at r=1.36677927e+00 (|T^5| = 6.25562895e+01) ==> Suspected discontinuity encountered at r=1.37677927e+00 (|T^5| = 9.95673227e+01) ==> Suspected discontinuity encountered at r=1.38677927e+00 (|T^5| = 7.37756712e+01) ==> Suspected discontinuity encountered at r=1.39677927e+00 (|T^5| = 2.38709890e+01) ==> Suspected discontinuity encountered at r=1.40677927e+00 (|T^5| = 2.55109070e+00) ==> Suspected discontinuity encountered at r=1.45677927e+00 (|T^5| = 1.15661868e+00) ==> Suspected discontinuity encountered at r=1.46677927e+00 (|T^5| = 1.38852272e+00) ==> Suspected discontinuity encountered at r=1.47677927e+00 (|T^5| = 1.44799653e+00) ==> Suspected discontinuity encountered at r=1.48677927e+00 (|T^5| = 1.31831611e+00) ==> Suspected discontinuity encountered at r=1.49677927e+00 (|T^5| = 1.02919307e+00) ==> Suspected discontinuity encountered at r=1.54677927e+00 (|T^5| = 1.55747016e+00) ==> Suspected discontinuity encountered at r=1.56677927e+00 (|T^5| = 6.62198808e+00) ==> Suspected discontinuity encountered at r=1.57677927e+00 (|T^5| = 1.34703069e+01) ==> Suspected discontinuity encountered at r=1.58677927e+00 (|T^5| = 9.87356106e+00) ==> Suspected discontinuity encountered at r=1.59677927e+00 (|T^5| = 2.23361528e+00) ==> Suspected discontinuity encountered at r=1.64677927e+00 (|T^5| = 1.21367713e+00) ==> Suspected discontinuity encountered at r=1.65677927e+00 (|T^5| = 1.31942110e+00) ==> Suspected discontinuity encountered at r=1.66677927e+00 (|T^5| = 1.25327473e+00) ==> Suspected discontinuity encountered at r=1.67677927e+00 (|T^5| = 1.03326636e+00) ==> Suspected discontinuity encountered at r=1.73677927e+00 (|T^5| = 1.01843160e+00) ==> Suspected discontinuity encountered at r=1.74677927e+00 (|T^5| = 1.13387501e+00) ==> Suspected discontinuity encountered at r=1.75677927e+00 (|T^5| = 1.10234738e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25918639e+00 -1.78167540e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.64218612e-08 yes 2nd-Deriv 3.83072832e-07 yes 3rd-Deriv -7.03614411e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12959,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoPt.dat") ==> Suspected discontinuity encountered at r=1.14959319e+00 (|T^5| = 2.46259431e+00) ==> Suspected discontinuity encountered at r=1.15959319e+00 (|T^5| = 2.61975843e+00) ==> Suspected discontinuity encountered at r=1.16959319e+00 (|T^5| = 2.42742508e+00) ==> Suspected discontinuity encountered at r=1.17959319e+00 (|T^5| = 1.96213431e+00) ==> Suspected discontinuity encountered at r=1.18959319e+00 (|T^5| = 1.34635470e+00) ==> Suspected discontinuity encountered at r=1.23959319e+00 (|T^5| = 1.05501849e+00) ==> Suspected discontinuity encountered at r=1.24959319e+00 (|T^5| = 1.14282348e+00) ==> Suspected discontinuity encountered at r=1.25959319e+00 (|T^5| = 1.07569769e+00) ==> Suspected discontinuity encountered at r=2.01959319e+00 (|T^5| = 5.15623033e+00) ==> Suspected discontinuity encountered at r=2.02959319e+00 (|T^5| = 2.07626120e+01) ==> Suspected discontinuity encountered at r=2.03959319e+00 (|T^5| = 3.09311574e+01) ==> Suspected discontinuity encountered at r=2.04959319e+00 (|T^5| = 2.00334143e+01) ==> Suspected discontinuity encountered at r=2.05959319e+00 (|T^5| = 4.43288625e+00) ==> Suspected discontinuity encountered at r=4.90959319e+00 (|T^5| = 1.37655880e+00) ==> Suspected discontinuity encountered at r=4.91959319e+00 (|T^5| = 2.70715805e+00) ==> Suspected discontinuity encountered at r=4.92959319e+00 (|T^5| = 2.73748497e+00) ==> Suspected discontinuity encountered at r=4.93959319e+00 (|T^5| = 1.43074630e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28102831e+00 -3.94001404e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.13754609e-11 yes 2nd-Deriv 8.92503758e-09 yes 3rd-Deriv -5.39030874e-08 yes C o n t i n u i t y Checking continuity for r = [1.14051,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoTa.dat") ==> Suspected discontinuity encountered at r=1.33051415e+00 (|T^5| = 1.33494597e+00) ==> Suspected discontinuity encountered at r=1.34051415e+00 (|T^5| = 2.17878479e+00) ==> Suspected discontinuity encountered at r=1.35051415e+00 (|T^5| = 1.60685596e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoTa.dat") ==> Suspected discontinuity encountered at r=1.16051415e+00 (|T^5| = 1.04757739e+00) ==> Suspected discontinuity encountered at r=1.19051415e+00 (|T^5| = 1.52416934e+00) ==> Suspected discontinuity encountered at r=1.20051415e+00 (|T^5| = 1.82760146e+00) ==> Suspected discontinuity encountered at r=1.21051415e+00 (|T^5| = 1.84675752e+00) ==> Suspected discontinuity encountered at r=1.22051415e+00 (|T^5| = 1.62663754e+00) ==> Suspected discontinuity encountered at r=1.23051415e+00 (|T^5| = 1.25321999e+00) ==> Suspected discontinuity encountered at r=1.26051415e+00 (|T^5| = 2.13664819e+00) ==> Suspected discontinuity encountered at r=1.27051415e+00 (|T^5| = 2.49665346e+01) ==> Suspected discontinuity encountered at r=1.28051415e+00 (|T^5| = 8.17062566e+01) ==> Suspected discontinuity encountered at r=1.29051415e+00 (|T^5| = 1.15161469e+02) ==> Suspected discontinuity encountered at r=1.30051415e+00 (|T^5| = 7.51926004e+01) ==> Suspected discontinuity encountered at r=1.31051415e+00 (|T^5| = 1.88239708e+01) ==> Suspected discontinuity encountered at r=1.32051415e+00 (|T^5| = 2.81693073e+01) ==> Suspected discontinuity encountered at r=1.33051415e+00 (|T^5| = 1.49173761e+02) ==> Suspected discontinuity encountered at r=1.34051415e+00 (|T^5| = 3.14685675e+02) ==> Suspected discontinuity encountered at r=1.35051415e+00 (|T^5| = 3.31595589e+02) ==> Suspected discontinuity encountered at r=1.36051415e+00 (|T^5| = 1.74785235e+02) ==> Suspected discontinuity encountered at r=1.37051415e+00 (|T^5| = 3.72946914e+01) ==> Suspected discontinuity encountered at r=1.47051415e+00 (|T^5| = 1.11904984e+00) ==> Suspected discontinuity encountered at r=1.48051415e+00 (|T^5| = 1.31553415e+00) ==> Suspected discontinuity encountered at r=1.49051415e+00 (|T^5| = 1.34931010e+00) ==> Suspected discontinuity encountered at r=1.50051415e+00 (|T^5| = 1.20745417e+00) ==> Suspected discontinuity encountered at r=1.51051415e+00 (|T^5| = 6.70572485e+01) ==> Suspected discontinuity encountered at r=1.52051415e+00 (|T^5| = 3.18302382e+02) ==> Suspected discontinuity encountered at r=1.53051415e+00 (|T^5| = 6.08549749e+02) ==> Suspected discontinuity encountered at r=1.54051415e+00 (|T^5| = 5.79702139e+02) ==> Suspected discontinuity encountered at r=1.55051415e+00 (|T^5| = 2.74350229e+02) ==> Suspected discontinuity encountered at r=1.56051415e+00 (|T^5| = 5.07586827e+01) ==> Suspected discontinuity encountered at r=1.57051415e+00 (|T^5| = 1.37079685e+00) ==> Suspected discontinuity encountered at r=1.58051415e+00 (|T^5| = 1.42857566e+00) ==> Suspected discontinuity encountered at r=1.59051415e+00 (|T^5| = 1.30063139e+00) ==> Suspected discontinuity encountered at r=1.60051415e+00 (|T^5| = 1.01654939e+00) ==> Suspected discontinuity encountered at r=1.65051415e+00 (|T^5| = 1.02172784e+00) ==> Suspected discontinuity encountered at r=1.66051415e+00 (|T^5| = 1.26186777e+00) ==> Suspected discontinuity encountered at r=1.67051415e+00 (|T^5| = 1.34401342e+00) ==> Suspected discontinuity encountered at r=1.68051415e+00 (|T^5| = 1.25144255e+00) ==> Suspected discontinuity encountered at r=1.69051415e+00 (|T^5| = 1.00629725e+00) ==> Suspected discontinuity encountered at r=1.75051415e+00 (|T^5| = 1.08443808e+00) ==> Suspected discontinuity encountered at r=1.76051415e+00 (|T^5| = 1.18139598e+00) ==> Suspected discontinuity encountered at r=1.77051415e+00 (|T^5| = 1.12406236e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32879580e+00 -2.77928587e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.70864878e-08 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.70864878e-08 yes 1st-Deriv 9.71095886e-08 yes 2nd-Deriv -5.66183045e-07 yes 3rd-Deriv 3.38573363e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16440,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoTi.dat") ==> Suspected discontinuity encountered at r=1.19439790e+00 (|T^5| = 1.14582734e+00) ==> Suspected discontinuity encountered at r=1.20439790e+00 (|T^5| = 1.41579410e+00) ==> Suspected discontinuity encountered at r=1.21439790e+00 (|T^5| = 1.45769238e+00) ==> Suspected discontinuity encountered at r=1.22439790e+00 (|T^5| = 1.30232242e+00) ==> Suspected discontinuity encountered at r=1.23439790e+00 (|T^5| = 1.01603844e+00) ==> Suspected discontinuity encountered at r=1.25439790e+00 (|T^5| = 4.30610022e+00) ==> Suspected discontinuity encountered at r=1.26439790e+00 (|T^5| = 1.64458884e+01) ==> Suspected discontinuity encountered at r=1.27439790e+00 (|T^5| = 2.99273876e+01) ==> Suspected discontinuity encountered at r=1.28439790e+00 (|T^5| = 2.71783798e+01) ==> Suspected discontinuity encountered at r=1.29439790e+00 (|T^5| = 4.39259474e+00) ==> Suspected discontinuity encountered at r=1.30439790e+00 (|T^5| = 3.88298510e+01) ==> Suspected discontinuity encountered at r=1.31439790e+00 (|T^5| = 3.50610320e+01) ==> Suspected discontinuity encountered at r=1.32439790e+00 (|T^5| = 1.01568990e+01) ==> Suspected discontinuity encountered at r=1.43439790e+00 (|T^5| = 1.89801848e+01) ==> Suspected discontinuity encountered at r=1.44439790e+00 (|T^5| = 8.93790408e+01) ==> Suspected discontinuity encountered at r=1.45439790e+00 (|T^5| = 1.63828953e+02) ==> Suspected discontinuity encountered at r=1.46439790e+00 (|T^5| = 1.48095015e+02) ==> Suspected discontinuity encountered at r=1.47439790e+00 (|T^5| = 6.62347557e+01) ==> Suspected discontinuity encountered at r=1.48439790e+00 (|T^5| = 1.24530766e+01) ==> Suspected discontinuity encountered at r=1.49439790e+00 (|T^5| = 1.23546224e+00) ==> Suspected discontinuity encountered at r=1.50439790e+00 (|T^5| = 1.12726662e+00) ==> Suspected discontinuity encountered at r=1.57439790e+00 (|T^5| = 1.20575614e+00) ==> Suspected discontinuity encountered at r=1.58439790e+00 (|T^5| = 1.28066083e+00) ==> Suspected discontinuity encountered at r=1.59439790e+00 (|T^5| = 1.18870358e+00) ==> Suspected discontinuity encountered at r=1.66439790e+00 (|T^5| = 1.09478632e+00) ==> Suspected discontinuity encountered at r=1.67439790e+00 (|T^5| = 1.18963688e+00) ==> Suspected discontinuity encountered at r=1.68439790e+00 (|T^5| = 1.12934677e+00) ==> Suspected discontinuity encountered at r=1.76439790e+00 (|T^5| = 1.03703367e+00) ==> Suspected discontinuity encountered at r=1.77439790e+00 (|T^5| = 1.00600010e+00) ==> Suspected discontinuity encountered at r=7.79439790e+00 (|T^5| = 3.41537384e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29850078e+00 -3.86369790e+00 31 62 none Cutoff separation: 7.82561854e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.73248409e-12 yes 2nd-Deriv 1.53684034e-09 yes 3rd-Deriv -8.59843914e-09 yes C o n t i n u i t y Checking continuity for r = [1.14925,7.82562] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoW.dat") ==> Suspected discontinuity encountered at r=1.42925039e+00 (|T^5| = 1.09807557e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoW.dat") ==> Suspected discontinuity encountered at r=1.16925039e+00 (|T^5| = 2.33912571e+00) ==> Suspected discontinuity encountered at r=1.17925039e+00 (|T^5| = 2.23533359e+00) ==> Suspected discontinuity encountered at r=1.18925039e+00 (|T^5| = 1.86254220e+00) ==> Suspected discontinuity encountered at r=1.19925039e+00 (|T^5| = 1.39438081e+00) ==> Suspected discontinuity encountered at r=1.20925039e+00 (|T^5| = 1.83136187e+01) ==> Suspected discontinuity encountered at r=1.21925039e+00 (|T^5| = 7.84604591e+01) ==> Suspected discontinuity encountered at r=1.22925039e+00 (|T^5| = 1.21249768e+02) ==> Suspected discontinuity encountered at r=1.23925039e+00 (|T^5| = 8.28610409e+01) ==> Suspected discontinuity encountered at r=1.24925039e+00 (|T^5| = 2.09447697e+01) ==> Suspected discontinuity encountered at r=1.33925039e+00 (|T^5| = 1.39888790e+00) ==> Suspected discontinuity encountered at r=1.34925039e+00 (|T^5| = 1.80976967e+00) ==> Suspected discontinuity encountered at r=1.35925039e+00 (|T^5| = 2.02674025e+00) ==> Suspected discontinuity encountered at r=1.36925039e+00 (|T^5| = 1.98204217e+00) ==> Suspected discontinuity encountered at r=1.37925039e+00 (|T^5| = 1.67631729e+00) ==> Suspected discontinuity encountered at r=1.38925039e+00 (|T^5| = 1.16018147e+00) ==> Suspected discontinuity encountered at r=1.39925039e+00 (|T^5| = 5.14807222e+01) ==> Suspected discontinuity encountered at r=1.40925039e+00 (|T^5| = 2.70460624e+02) ==> Suspected discontinuity encountered at r=1.41925039e+00 (|T^5| = 5.62886487e+02) ==> Suspected discontinuity encountered at r=1.42925039e+00 (|T^5| = 5.85895391e+02) ==> Suspected discontinuity encountered at r=1.43925039e+00 (|T^5| = 3.05940146e+02) ==> Suspected discontinuity encountered at r=1.44925039e+00 (|T^5| = 6.56539568e+01) ==> Suspected discontinuity encountered at r=1.45925039e+00 (|T^5| = 2.44929552e+00) ==> Suspected discontinuity encountered at r=1.46925039e+00 (|T^5| = 2.10681569e+00) ==> Suspected discontinuity encountered at r=1.47925039e+00 (|T^5| = 1.51625351e+00) ==> Suspected discontinuity encountered at r=1.51925039e+00 (|T^5| = 1.55621794e+00) ==> Suspected discontinuity encountered at r=1.52925039e+00 (|T^5| = 2.13312164e+00) ==> Suspected discontinuity encountered at r=1.53925039e+00 (|T^5| = 2.46468926e+00) ==> Suspected discontinuity encountered at r=1.54925039e+00 (|T^5| = 2.47876627e+00) ==> Suspected discontinuity encountered at r=1.55925039e+00 (|T^5| = 2.17498037e+00) ==> Suspected discontinuity encountered at r=1.56925039e+00 (|T^5| = 1.62145338e+00) ==> Suspected discontinuity encountered at r=1.57925039e+00 (|T^5| = 1.62165865e+01) ==> Suspected discontinuity encountered at r=1.58925039e+00 (|T^5| = 6.94778928e+01) ==> Suspected discontinuity encountered at r=1.59925039e+00 (|T^5| = 1.06091796e+02) ==> Suspected discontinuity encountered at r=1.60925039e+00 (|T^5| = 7.11966864e+01) ==> Suspected discontinuity encountered at r=1.61925039e+00 (|T^5| = 1.80458271e+01) ==> Suspected discontinuity encountered at r=1.62925039e+00 (|T^5| = 1.48953746e+00) ==> Suspected discontinuity encountered at r=1.63925039e+00 (|T^5| = 2.28130874e+00) ==> Suspected discontinuity encountered at r=1.64925039e+00 (|T^5| = 2.04966983e+00) ==> Suspected discontinuity encountered at r=1.65925039e+00 (|T^5| = 1.57784963e+00) ==> Suspected discontinuity encountered at r=1.69925039e+00 (|T^5| = 1.02519401e+00) ==> Suspected discontinuity encountered at r=1.70925039e+00 (|T^5| = 1.54107600e+00) ==> Suspected discontinuity encountered at r=1.71925039e+00 (|T^5| = 1.87945036e+00) ==> Suspected discontinuity encountered at r=1.72925039e+00 (|T^5| = 1.97622725e+00) ==> Suspected discontinuity encountered at r=1.73925039e+00 (|T^5| = 1.81562702e+00) ==> Suspected discontinuity encountered at r=1.74925039e+00 (|T^5| = 1.43972884e+00) ==> Suspected discontinuity encountered at r=1.79925039e+00 (|T^5| = 1.21073667e+00) ==> Suspected discontinuity encountered at r=1.80925039e+00 (|T^5| = 1.52187389e+00) ==> Suspected discontinuity encountered at r=1.81925039e+00 (|T^5| = 1.63940300e+00) ==> Suspected discontinuity encountered at r=1.82925039e+00 (|T^5| = 1.54298713e+00) ==> Suspected discontinuity encountered at r=1.83925039e+00 (|T^5| = 1.25925012e+00) ==> Suspected discontinuity encountered at r=1.89925039e+00 (|T^5| = 1.19366616e+00) ==> Suspected discontinuity encountered at r=1.90925039e+00 (|T^5| = 1.31787698e+00) ==> Suspected discontinuity encountered at r=1.91925039e+00 (|T^5| = 1.26922955e+00) ==> Suspected discontinuity encountered at r=1.92925039e+00 (|T^5| = 1.06431230e+00) ==> Suspected discontinuity encountered at r=1.99925039e+00 (|T^5| = 1.03118445e+00) ==> Suspected discontinuity encountered at r=2.00925039e+00 (|T^5| = 1.01716610e+00) ==> Suspected discontinuity encountered at r=3.27925039e+00 (|T^5| = 1.17030402e+00) ==> Suspected discontinuity encountered at r=3.28925039e+00 (|T^5| = 1.27077214e+00) ==> Suspected discontinuity encountered at r=3.29925039e+00 (|T^5| = 1.20678972e+00) ==> Suspected discontinuity encountered at r=3.45925039e+00 (|T^5| = 1.15796039e+00) ==> Suspected discontinuity encountered at r=3.46925039e+00 (|T^5| = 1.38828458e+00) ==> Suspected discontinuity encountered at r=3.47925039e+00 (|T^5| = 1.45743344e+00) ==> Suspected discontinuity encountered at r=3.48925039e+00 (|T^5| = 1.32545265e+00) ==> Suspected discontinuity encountered at r=3.49925039e+00 (|T^5| = 1.00720780e+00) ==> Suspected discontinuity encountered at r=3.53925039e+00 (|T^5| = 1.03365248e+00) ==> Suspected discontinuity encountered at r=3.54925039e+00 (|T^5| = 1.42432843e+00) ==> Suspected discontinuity encountered at r=3.55925039e+00 (|T^5| = 1.63776748e+00) ==> Suspected discontinuity encountered at r=3.56925039e+00 (|T^5| = 1.63361804e+00) ==> Suspected discontinuity encountered at r=3.57925039e+00 (|T^5| = 1.42380829e+00) ==> Suspected discontinuity encountered at r=3.58925039e+00 (|T^5| = 1.07250595e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38822871e+00 -3.44137537e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.18518246e-06 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.18518246e-06 ** NO ** 1st-Deriv 6.81180690e-06 ** NO ** 2nd-Deriv -4.02436847e-05 ** NO ** 3rd-Deriv 2.44263283e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19411,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoZr.dat") ==> Suspected discontinuity encountered at r=1.21411436e+00 (|T^5| = 2.04500848e+00) ==> Suspected discontinuity encountered at r=1.22411436e+00 (|T^5| = 2.26531872e+00) ==> Suspected discontinuity encountered at r=1.23411436e+00 (|T^5| = 2.17089911e+00) ==> Suspected discontinuity encountered at r=1.24411436e+00 (|T^5| = 1.81862744e+00) ==> Suspected discontinuity encountered at r=1.25411436e+00 (|T^5| = 1.31645767e+00) ==> Suspected discontinuity encountered at r=1.26411436e+00 (|T^5| = 3.06811842e+01) ==> Suspected discontinuity encountered at r=1.27411436e+00 (|T^5| = 1.62869667e+02) ==> Suspected discontinuity encountered at r=1.28411436e+00 (|T^5| = 3.38521489e+02) ==> Suspected discontinuity encountered at r=1.29411436e+00 (|T^5| = 3.51302124e+02) ==> Suspected discontinuity encountered at r=1.30411436e+00 (|T^5| = 1.82459696e+02) ==> Suspected discontinuity encountered at r=1.31411436e+00 (|T^5| = 3.74753874e+01) ==> Suspected discontinuity encountered at r=1.32411436e+00 (|T^5| = 7.16204360e+00) ==> Suspected discontinuity encountered at r=1.33411436e+00 (|T^5| = 3.62240944e+01) ==> Suspected discontinuity encountered at r=1.34411436e+00 (|T^5| = 5.97463814e+01) ==> Suspected discontinuity encountered at r=1.35411436e+00 (|T^5| = 4.23393175e+01) ==> Suspected discontinuity encountered at r=1.36411436e+00 (|T^5| = 1.11790030e+01) ==> Suspected discontinuity encountered at r=1.47411436e+00 (|T^5| = 3.77172090e+00) ==> Suspected discontinuity encountered at r=1.48411436e+00 (|T^5| = 7.68008130e+00) ==> Suspected discontinuity encountered at r=1.49411436e+00 (|T^5| = 5.67570851e+00) ==> Suspected discontinuity encountered at r=1.50411436e+00 (|T^5| = 2.71057691e+01) ==> Suspected discontinuity encountered at r=1.51411436e+00 (|T^5| = 2.44034433e+01) ==> Suspected discontinuity encountered at r=1.52411436e+00 (|T^5| = 6.73831297e+00) ==> Suspected discontinuity encountered at r=7.79411436e+00 (|T^5| = 2.37289200e+02) ----------------------------------------------------------------------------------------------------- DIMER Ni--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44382508e+00 -1.31575564e+00 32 64 none Cutoff separation: 7.82561852e+00 -2.21883544e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.21883544e-07 yes 1st-Deriv 1.19202444e-06 ** NO ** 2nd-Deriv -6.56976046e-06 ** NO ** 3rd-Deriv 3.71334158e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22191,7.82562] at 661 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiPb.dat") ==> Suspected discontinuity encountered at r=1.58191254e+00 (|T^5| = 1.88064171e+01) ==> Suspected discontinuity encountered at r=1.59191254e+00 (|T^5| = 1.02165626e+02) ==> Suspected discontinuity encountered at r=1.60191254e+00 (|T^5| = 2.15232676e+02) ==> Suspected discontinuity encountered at r=1.61191254e+00 (|T^5| = 2.24897412e+02) ==> Suspected discontinuity encountered at r=1.62191254e+00 (|T^5| = 1.17326151e+02) ==> Suspected discontinuity encountered at r=1.63191254e+00 (|T^5| = 2.47215305e+01) ==> Suspected discontinuity encountered at r=1.75191254e+00 (|T^5| = 4.87543392e+00) ==> Suspected discontinuity encountered at r=1.76191254e+00 (|T^5| = 1.79514726e+01) ==> Suspected discontinuity encountered at r=1.77191254e+00 (|T^5| = 3.02669391e+01) ==> Suspected discontinuity encountered at r=1.78191254e+00 (|T^5| = 2.64694320e+01) ==> Suspected discontinuity encountered at r=1.79191254e+00 (|T^5| = 1.18755302e+01) ==> Suspected discontinuity encountered at r=1.80191254e+00 (|T^5| = 2.49100784e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24507108e+00 -1.48887046e+00 31 62 none Cutoff separation: 7.82561853e+00 -6.16538560e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -6.16538560e-11 yes 1st-Deriv 3.18690176e-10 yes 2nd-Deriv -1.68461959e-09 yes 3rd-Deriv 9.10645037e-09 yes C o n t i n u i t y Checking continuity for r = [1.12254,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiPd.dat") ==> Suspected discontinuity encountered at r=1.14253554e+00 (|T^5| = 4.26568497e+01) ==> Suspected discontinuity encountered at r=1.15253554e+00 (|T^5| = 6.41556920e+01) ==> Suspected discontinuity encountered at r=1.16253554e+00 (|T^5| = 4.31137072e+01) ==> Suspected discontinuity encountered at r=1.17253554e+00 (|T^5| = 1.05901838e+01) ==> Suspected discontinuity encountered at r=1.23253554e+00 (|T^5| = 2.19448773e+01) ==> Suspected discontinuity encountered at r=1.24253554e+00 (|T^5| = 1.06136559e+02) ==> Suspected discontinuity encountered at r=1.25253554e+00 (|T^5| = 2.03645253e+02) ==> Suspected discontinuity encountered at r=1.26253554e+00 (|T^5| = 1.94525367e+02) ==> Suspected discontinuity encountered at r=1.27253554e+00 (|T^5| = 9.27006578e+01) ==> Suspected discontinuity encountered at r=1.28253554e+00 (|T^5| = 1.81116737e+01) ==> Suspected discontinuity encountered at r=1.38253554e+00 (|T^5| = 1.17546334e+00) ==> Suspected discontinuity encountered at r=1.39253554e+00 (|T^5| = 1.28982827e+00) ==> Suspected discontinuity encountered at r=1.40253554e+00 (|T^5| = 1.23698951e+00) ==> Suspected discontinuity encountered at r=1.41253554e+00 (|T^5| = 1.02589419e+00) ==> Suspected discontinuity encountered at r=1.47253554e+00 (|T^5| = 1.17694771e+00) ==> Suspected discontinuity encountered at r=1.48253554e+00 (|T^5| = 1.31383525e+00) ==> Suspected discontinuity encountered at r=1.49253554e+00 (|T^5| = 1.28044104e+00) ==> Suspected discontinuity encountered at r=1.50253554e+00 (|T^5| = 1.08643603e+00) ==> Suspected discontinuity encountered at r=1.56253554e+00 (|T^5| = 1.04336972e+00) ==> Suspected discontinuity encountered at r=1.57253554e+00 (|T^5| = 1.19284548e+00) ==> Suspected discontinuity encountered at r=1.58253554e+00 (|T^5| = 1.18815221e+00) ==> Suspected discontinuity encountered at r=1.59253554e+00 (|T^5| = 1.03233408e+00) ==> Suspected discontinuity encountered at r=1.66253554e+00 (|T^5| = 1.01475179e+00) ==> Suspected discontinuity encountered at r=1.67253554e+00 (|T^5| = 1.03325218e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26695145e+00 -1.26125876e+00 31 63 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.87128981e-08 yes 2nd-Deriv 3.00674392e-07 yes 3rd-Deriv -5.44019825e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13348,7.82562] at 670 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiPt.dat") ==> Suspected discontinuity encountered at r=1.15347573e+00 (|T^5| = 1.36460200e+00) ==> Suspected discontinuity encountered at r=1.16347573e+00 (|T^5| = 1.47633611e+00) ==> Suspected discontinuity encountered at r=1.17347573e+00 (|T^5| = 1.38701311e+00) ==> Suspected discontinuity encountered at r=1.18347573e+00 (|T^5| = 1.13980148e+00) ==> Suspected discontinuity encountered at r=1.66347573e+00 (|T^5| = 1.52586046e+00) ==> Suspected discontinuity encountered at r=1.67347573e+00 (|T^5| = 1.35097344e+01) ==> Suspected discontinuity encountered at r=1.68347573e+00 (|T^5| = 4.06173119e+01) ==> Suspected discontinuity encountered at r=1.69347573e+00 (|T^5| = 5.48051454e+01) ==> Suspected discontinuity encountered at r=1.70347573e+00 (|T^5| = 3.44834360e+01) ==> Suspected discontinuity encountered at r=1.71347573e+00 (|T^5| = 7.91145885e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19749191e+00 -3.02239117e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.10170514e-11 yes 2nd-Deriv 9.11573084e-09 yes 3rd-Deriv -1.16721083e-07 yes C o n t i n u i t y Checking continuity for r = [1.09875,7.82562] at 673 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiTa.dat") ==> Suspected discontinuity encountered at r=1.11874595e+00 (|T^5| = 2.99226039e+00) ==> Suspected discontinuity encountered at r=1.12874595e+00 (|T^5| = 2.31094278e+00) ==> Suspected discontinuity encountered at r=1.13874595e+00 (|T^5| = 1.51570309e+00) ==> Suspected discontinuity encountered at r=1.35874595e+00 (|T^5| = 1.95544792e+01) ==> Suspected discontinuity encountered at r=1.36874595e+00 (|T^5| = 9.54346025e+01) ==> Suspected discontinuity encountered at r=1.37874595e+00 (|T^5| = 1.90410458e+02) ==> Suspected discontinuity encountered at r=1.38874595e+00 (|T^5| = 1.90799594e+02) ==> Suspected discontinuity encountered at r=1.39874595e+00 (|T^5| = 9.60456875e+01) ==> Suspected discontinuity encountered at r=1.40874595e+00 (|T^5| = 1.98047854e+01) ==> Suspected discontinuity encountered at r=1.45874595e+00 (|T^5| = 1.05251593e+00) ==> Suspected discontinuity encountered at r=1.46874595e+00 (|T^5| = 1.25278987e+00) ==> Suspected discontinuity encountered at r=1.47874595e+00 (|T^5| = 1.29710372e+00) ==> Suspected discontinuity encountered at r=1.48874595e+00 (|T^5| = 1.17337334e+00) ==> Suspected discontinuity encountered at r=1.54874595e+00 (|T^5| = 7.91678718e+00) ==> Suspected discontinuity encountered at r=1.55874595e+00 (|T^5| = 5.16008560e+01) ==> Suspected discontinuity encountered at r=1.56874595e+00 (|T^5| = 1.21718701e+02) ==> Suspected discontinuity encountered at r=1.57874595e+00 (|T^5| = 1.40032820e+02) ==> Suspected discontinuity encountered at r=1.58874595e+00 (|T^5| = 7.92242904e+01) ==> Suspected discontinuity encountered at r=1.59874595e+00 (|T^5| = 1.74381148e+01) ==> Suspected discontinuity encountered at r=1.64874595e+00 (|T^5| = 1.05499465e+00) ==> Suspected discontinuity encountered at r=1.65874595e+00 (|T^5| = 1.13825361e+00) ==> Suspected discontinuity encountered at r=1.66874595e+00 (|T^5| = 1.07354196e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21783357e+00 -2.18880963e+00 31 62 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.62464766e-07 yes 2nd-Deriv 4.23637802e-06 ** NO ** 3rd-Deriv -1.16755451e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10892,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiTi.dat") ==> Suspected discontinuity encountered at r=1.12891679e+00 (|T^5| = 1.23076709e+01) ==> Suspected discontinuity encountered at r=1.13891679e+00 (|T^5| = 4.44560990e+01) ==> Suspected discontinuity encountered at r=1.14891679e+00 (|T^5| = 6.58975682e+01) ==> Suspected discontinuity encountered at r=1.15891679e+00 (|T^5| = 4.26580057e+01) ==> Suspected discontinuity encountered at r=1.16891679e+00 (|T^5| = 8.86373290e+00) ==> Suspected discontinuity encountered at r=1.17891679e+00 (|T^5| = 1.37386420e+00) ==> Suspected discontinuity encountered at r=1.31891679e+00 (|T^5| = 3.48344940e+00) ==> Suspected discontinuity encountered at r=1.32891679e+00 (|T^5| = 2.66498435e+01) ==> Suspected discontinuity encountered at r=1.33891679e+00 (|T^5| = 7.07882221e+01) ==> Suspected discontinuity encountered at r=1.34891679e+00 (|T^5| = 8.91649623e+01) ==> Suspected discontinuity encountered at r=1.35891679e+00 (|T^5| = 5.46094675e+01) ==> Suspected discontinuity encountered at r=1.36891679e+00 (|T^5| = 1.37269905e+01) ==> Suspected discontinuity encountered at r=1.37891679e+00 (|T^5| = 1.01491940e+00) ==> Suspected discontinuity encountered at r=1.45891679e+00 (|T^5| = 1.10098193e+00) ==> Suspected discontinuity encountered at r=1.46891679e+00 (|T^5| = 1.16961514e+00) ==> Suspected discontinuity encountered at r=1.47891679e+00 (|T^5| = 1.08668619e+00) ==> Suspected discontinuity encountered at r=1.54891679e+00 (|T^5| = 1.04675988e+00) ==> Suspected discontinuity encountered at r=1.55891679e+00 (|T^5| = 1.13384102e+00) ==> Suspected discontinuity encountered at r=1.56891679e+00 (|T^5| = 1.07363422e+00) ==> Suspected discontinuity encountered at r=1.64891679e+00 (|T^5| = 1.00683301e+00) ==> Suspected discontinuity encountered at r=4.34891679e+00 (|T^5| = 1.10480469e+00) ==> Suspected discontinuity encountered at r=4.35891679e+00 (|T^5| = 1.12592900e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21596649e+00 -2.96239880e+00 31 62 none Cutoff separation: 7.82561853e+00 -5.74599889e-12 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.74599889e-12 yes 1st-Deriv 2.91422124e-11 yes 2nd-Deriv -1.51471700e-10 yes 3rd-Deriv 8.06788218e-10 yes C o n t i n u i t y Checking continuity for r = [1.10798,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiW.dat") ==> Suspected discontinuity encountered at r=1.12798324e+00 (|T^5| = 1.47547615e+00) ==> Suspected discontinuity encountered at r=1.13798324e+00 (|T^5| = 1.56712441e+00) ==> Suspected discontinuity encountered at r=1.14798324e+00 (|T^5| = 1.40939295e+00) ==> Suspected discontinuity encountered at r=1.15798324e+00 (|T^5| = 1.09911208e+00) ==> Suspected discontinuity encountered at r=1.29798324e+00 (|T^5| = 1.02342878e+00) ==> Suspected discontinuity encountered at r=1.30798324e+00 (|T^5| = 1.52000759e+00) ==> Suspected discontinuity encountered at r=1.31798324e+00 (|T^5| = 1.88210827e+00) ==> Suspected discontinuity encountered at r=1.32798324e+00 (|T^5| = 2.02726077e+00) ==> Suspected discontinuity encountered at r=1.33798324e+00 (|T^5| = 1.91052696e+00) ==> Suspected discontinuity encountered at r=1.34798324e+00 (|T^5| = 1.54850945e+00) ==> Suspected discontinuity encountered at r=1.38798324e+00 (|T^5| = 1.06270987e+00) ==> Suspected discontinuity encountered at r=1.39798324e+00 (|T^5| = 1.68032042e+00) ==> Suspected discontinuity encountered at r=1.40798324e+00 (|T^5| = 2.12963584e+00) ==> Suspected discontinuity encountered at r=1.41798324e+00 (|T^5| = 2.32433283e+00) ==> Suspected discontinuity encountered at r=1.42798324e+00 (|T^5| = 2.21659823e+00) ==> Suspected discontinuity encountered at r=1.43798324e+00 (|T^5| = 9.74382601e+00) ==> Suspected discontinuity encountered at r=1.44798324e+00 (|T^5| = 5.64734708e+01) ==> Suspected discontinuity encountered at r=1.45798324e+00 (|T^5| = 1.14506999e+02) ==> Suspected discontinuity encountered at r=1.46798324e+00 (|T^5| = 1.14788742e+02) ==> Suspected discontinuity encountered at r=1.47798324e+00 (|T^5| = 5.79403036e+01) ==> Suspected discontinuity encountered at r=1.48798324e+00 (|T^5| = 1.28815926e+01) ==> Suspected discontinuity encountered at r=1.49798324e+00 (|T^5| = 2.00365534e+00) ==> Suspected discontinuity encountered at r=1.50798324e+00 (|T^5| = 2.23231795e+00) ==> Suspected discontinuity encountered at r=1.51798324e+00 (|T^5| = 2.17287097e+00) ==> Suspected discontinuity encountered at r=1.52798324e+00 (|T^5| = 1.84050180e+00) ==> Suspected discontinuity encountered at r=1.53798324e+00 (|T^5| = 1.30478249e+00) ==> Suspected discontinuity encountered at r=1.57798324e+00 (|T^5| = 1.27372671e+00) ==> Suspected discontinuity encountered at r=1.58798324e+00 (|T^5| = 1.72475220e+00) ==> Suspected discontinuity encountered at r=1.59798324e+00 (|T^5| = 1.96941279e+00) ==> Suspected discontinuity encountered at r=1.60798324e+00 (|T^5| = 3.84493194e+00) ==> Suspected discontinuity encountered at r=1.62798324e+00 (|T^5| = 2.50590569e+01) ==> Suspected discontinuity encountered at r=1.63798324e+00 (|T^5| = 4.99752015e+01) ==> Suspected discontinuity encountered at r=1.64798324e+00 (|T^5| = 3.80601954e+01) ==> Suspected discontinuity encountered at r=1.65798324e+00 (|T^5| = 1.08132608e+01) ==> Suspected discontinuity encountered at r=1.67798324e+00 (|T^5| = 1.40199742e+00) ==> Suspected discontinuity encountered at r=1.68798324e+00 (|T^5| = 1.64335399e+00) ==> Suspected discontinuity encountered at r=1.69798324e+00 (|T^5| = 1.67197607e+00) ==> Suspected discontinuity encountered at r=1.70798324e+00 (|T^5| = 1.48602351e+00) ==> Suspected discontinuity encountered at r=1.71798324e+00 (|T^5| = 1.13038175e+00) ==> Suspected discontinuity encountered at r=1.76798324e+00 (|T^5| = 1.09151666e+00) ==> Suspected discontinuity encountered at r=1.77798324e+00 (|T^5| = 1.31703148e+00) ==> Suspected discontinuity encountered at r=1.78798324e+00 (|T^5| = 1.37158028e+00) ==> Suspected discontinuity encountered at r=1.79798324e+00 (|T^5| = 1.24812395e+00) ==> Suspected discontinuity encountered at r=1.86798324e+00 (|T^5| = 1.02141323e+00) ==> Suspected discontinuity encountered at r=1.87798324e+00 (|T^5| = 1.08992225e+00) ==> Suspected discontinuity encountered at r=1.88798324e+00 (|T^5| = 1.01618059e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28915935e+00 -2.71843836e+00 31 62 none Cutoff separation: 7.82561853e+00 -9.28594392e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.28594392e-07 yes 1st-Deriv 5.33713017e-06 ** NO ** 2nd-Deriv -3.15317577e-05 ** NO ** 3rd-Deriv 1.91390862e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14458,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiZr.dat") ==> Suspected discontinuity encountered at r=1.18457967e+00 (|T^5| = 1.02448482e+00) ==> Suspected discontinuity encountered at r=1.19457967e+00 (|T^5| = 1.32396237e+00) ==> Suspected discontinuity encountered at r=1.20457967e+00 (|T^5| = 1.40808992e+00) ==> Suspected discontinuity encountered at r=1.21457967e+00 (|T^5| = 1.29868369e+00) ==> Suspected discontinuity encountered at r=1.22457967e+00 (|T^5| = 1.04906672e+00) ==> Suspected discontinuity encountered at r=1.52457967e+00 (|T^5| = 3.21263227e+00) ==> Suspected discontinuity encountered at r=1.53457967e+00 (|T^5| = 1.09497223e+01) ==> Suspected discontinuity encountered at r=1.54457967e+00 (|T^5| = 9.68656038e+00) ==> Suspected discontinuity encountered at r=1.55457967e+00 (|T^5| = 2.95478641e+00) ==> Suspected discontinuity encountered at r=1.56457967e+00 (|T^5| = 7.70961897e+00) ==> Suspected discontinuity encountered at r=1.57457967e+00 (|T^5| = 2.22566092e+00) ==> Suspected discontinuity encountered at r=7.79457967e+00 (|T^5| = 1.85412570e+02) ----------------------------------------------------------------------------------------------------- DIMER Pb--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61445690e+00 -1.03793513e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 25 27 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.70997077e-06 ** NO ** 2nd-Deriv 1.05323816e-04 ** NO ** 3rd-Deriv 1.30115412e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30723,7.82562] at 652 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbPd.dat") ==> Suspected discontinuity encountered at r=1.64722845e+00 (|T^5| = 3.69223873e+00) ==> Suspected discontinuity encountered at r=1.65722845e+00 (|T^5| = 2.47739994e+01) ==> Suspected discontinuity encountered at r=1.66722845e+00 (|T^5| = 5.81836829e+01) ==> Suspected discontinuity encountered at r=1.67722845e+00 (|T^5| = 6.78468383e+01) ==> Suspected discontinuity encountered at r=1.68722845e+00 (|T^5| = 4.05001331e+01) ==> Suspected discontinuity encountered at r=1.69722845e+00 (|T^5| = 1.09252355e+01) ==> Suspected discontinuity encountered at r=1.70722845e+00 (|T^5| = 1.09723050e+00) ==> Suspected discontinuity encountered at r=1.82722845e+00 (|T^5| = 1.70060722e+00) ==> Suspected discontinuity encountered at r=1.83722845e+00 (|T^5| = 1.09804938e+01) ==> Suspected discontinuity encountered at r=1.84722845e+00 (|T^5| = 2.32665433e+01) ==> Suspected discontinuity encountered at r=1.85722845e+00 (|T^5| = 2.38965559e+01) ==> Suspected discontinuity encountered at r=1.86722845e+00 (|T^5| = 1.17302895e+01) ==> Suspected discontinuity encountered at r=1.87722845e+00 (|T^5| = 1.97095789e+00) ----------------------------------------------------------------------------------------------------- DIMER Pb--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82471333e+00 -6.84371377e-01 32 65 none Cutoff separation: 7.82561854e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35846619e-06 ** NO ** 2nd-Deriv 2.46154788e-05 ** NO ** 3rd-Deriv 1.96887429e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41236,7.82562] at 642 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbPt.dat") ==> Suspected discontinuity encountered at r=1.69235666e+00 (|T^5| = 2.33292327e+00) ==> Suspected discontinuity encountered at r=1.70235666e+00 (|T^5| = 1.50898395e+01) ==> Suspected discontinuity encountered at r=1.71235666e+00 (|T^5| = 4.03087869e+01) ==> Suspected discontinuity encountered at r=1.72235666e+00 (|T^5| = 5.52373535e+01) ==> Suspected discontinuity encountered at r=1.73235666e+00 (|T^5| = 4.08471228e+01) ==> Suspected discontinuity encountered at r=1.74235666e+00 (|T^5| = 1.53744116e+01) ==> Suspected discontinuity encountered at r=1.75235666e+00 (|T^5| = 1.58637205e+00) ==> Suspected discontinuity encountered at r=1.76235666e+00 (|T^5| = 7.76346171e+00) ==> Suspected discontinuity encountered at r=1.77235666e+00 (|T^5| = 2.43884811e+01) ==> Suspected discontinuity encountered at r=1.78235666e+00 (|T^5| = 3.37484203e+01) ==> Suspected discontinuity encountered at r=1.79235666e+00 (|T^5| = 2.20742691e+01) ==> Suspected discontinuity encountered at r=1.80235666e+00 (|T^5| = 5.79737833e+00) ==> Suspected discontinuity encountered at r=1.92235666e+00 (|T^5| = 2.80602517e+00) ==> Suspected discontinuity encountered at r=1.93235666e+00 (|T^5| = 8.29106241e+00) ==> Suspected discontinuity encountered at r=1.94235666e+00 (|T^5| = 1.32063016e+01) ==> Suspected discontinuity encountered at r=1.95235666e+00 (|T^5| = 1.16470511e+01) ==> Suspected discontinuity encountered at r=1.96235666e+00 (|T^5| = 5.20199188e+00) ----------------------------------------------------------------------------------------------------- DIMER Pb--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70850114e+00 -1.68777017e+00 32 65 none Cutoff separation: 7.82561853e+00 -2.89290355e-07 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.89290355e-07 yes 1st-Deriv 1.55412404e-06 ** NO ** 2nd-Deriv -8.56529129e-06 ** NO ** 3rd-Deriv 4.84114724e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35425,7.82562] at 648 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbTa.dat") ==> Suspected discontinuity encountered at r=2.10425057e+00 (|T^5| = 2.34377067e+01) ==> Suspected discontinuity encountered at r=2.11425057e+00 (|T^5| = 1.19882645e+02) ==> Suspected discontinuity encountered at r=2.12425057e+00 (|T^5| = 2.44925153e+02) ==> Suspected discontinuity encountered at r=2.13425057e+00 (|T^5| = 2.50166670e+02) ==> Suspected discontinuity encountered at r=2.14425057e+00 (|T^5| = 1.27686283e+02) ==> Suspected discontinuity encountered at r=2.15425057e+00 (|T^5| = 2.58541867e+01) ==> Suspected discontinuity encountered at r=2.29425057e+00 (|T^5| = 1.05910917e+00) ==> Suspected discontinuity encountered at r=2.30425057e+00 (|T^5| = 4.04060280e+00) ==> Suspected discontinuity encountered at r=2.31425057e+00 (|T^5| = 7.23335194e+00) ==> Suspected discontinuity encountered at r=2.32425057e+00 (|T^5| = 5.95036127e+00) ==> Suspected discontinuity encountered at r=2.33425057e+00 (|T^5| = 1.27527543e+00) ==> Suspected discontinuity encountered at r=4.11425057e+00 (|T^5| = 1.12418776e+00) ==> Suspected discontinuity encountered at r=4.12425057e+00 (|T^5| = 5.63134738e+00) ==> Suspected discontinuity encountered at r=4.13425057e+00 (|T^5| = 1.14152976e+01) ==> Suspected discontinuity encountered at r=4.14425057e+00 (|T^5| = 1.16216380e+01) ==> Suspected discontinuity encountered at r=4.15425057e+00 (|T^5| = 5.96674433e+00) ==> Suspected discontinuity encountered at r=4.16425057e+00 (|T^5| = 1.29036805e+00) ==> Suspected discontinuity encountered at r=7.79425057e+00 (|T^5| = 5.78788252e+01) ----------------------------------------------------------------------------------------------------- DIMER Pb--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65628743e+00 -1.37131654e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.19753319e-05 ** NO ** 2nd-Deriv 1.45105583e-04 ** NO ** 3rd-Deriv -2.73918299e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32814,7.82562] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbTi.dat") ==> Suspected discontinuity encountered at r=1.86814372e+00 (|T^5| = 3.25344295e+01) ==> Suspected discontinuity encountered at r=1.87814372e+00 (|T^5| = 1.64442796e+02) ==> Suspected discontinuity encountered at r=1.88814372e+00 (|T^5| = 3.32985993e+02) ==> Suspected discontinuity encountered at r=1.89814372e+00 (|T^5| = 3.35866224e+02) ==> Suspected discontinuity encountered at r=1.90814372e+00 (|T^5| = 1.67899700e+02) ==> Suspected discontinuity encountered at r=1.91814372e+00 (|T^5| = 3.23252780e+01) ==> Suspected discontinuity encountered at r=2.06814372e+00 (|T^5| = 7.44254934e+00) ==> Suspected discontinuity encountered at r=2.07814372e+00 (|T^5| = 1.87299516e+01) ==> Suspected discontinuity encountered at r=2.08814372e+00 (|T^5| = 2.06413879e+01) ==> Suspected discontinuity encountered at r=2.09814372e+00 (|T^5| = 1.05264818e+01) ==> Suspected discontinuity encountered at r=2.10814372e+00 (|T^5| = 1.79023346e+00) ----------------------------------------------------------------------------------------------------- DIMER Pb--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69703606e+00 -1.69640081e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.38917074e-05 ** NO ** 2nd-Deriv 1.60568688e-04 ** NO ** 3rd-Deriv 1.89278395e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34852,7.82562] at 648 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbW.dat") ==> Suspected discontinuity encountered at r=1.47851803e+00 (|T^5| = 1.12021440e+00) ==> Suspected discontinuity encountered at r=1.48851803e+00 (|T^5| = 1.18741014e+00) ==> Suspected discontinuity encountered at r=1.49851803e+00 (|T^5| = 1.09720730e+00) ==> Suspected discontinuity encountered at r=1.55851803e+00 (|T^5| = 1.05421957e+00) ==> Suspected discontinuity encountered at r=1.56851803e+00 (|T^5| = 1.30630466e+00) ==> Suspected discontinuity encountered at r=1.57851803e+00 (|T^5| = 1.40067685e+00) ==> Suspected discontinuity encountered at r=1.58851803e+00 (|T^5| = 1.31641930e+00) ==> Suspected discontinuity encountered at r=1.59851803e+00 (|T^5| = 1.07171463e+00) ==> Suspected discontinuity encountered at r=1.64851803e+00 (|T^5| = 1.00461310e+00) ==> Suspected discontinuity encountered at r=1.65851803e+00 (|T^5| = 1.28290375e+00) ==> Suspected discontinuity encountered at r=1.66851803e+00 (|T^5| = 1.40591236e+00) ==> Suspected discontinuity encountered at r=1.67851803e+00 (|T^5| = 1.34340290e+00) ==> Suspected discontinuity encountered at r=1.68851803e+00 (|T^5| = 1.11223002e+00) ==> Suspected discontinuity encountered at r=1.74851803e+00 (|T^5| = 1.15176487e+00) ==> Suspected discontinuity encountered at r=1.75851803e+00 (|T^5| = 1.29027810e+00) ==> Suspected discontinuity encountered at r=1.76851803e+00 (|T^5| = 1.26273568e+00) ==> Suspected discontinuity encountered at r=1.77851803e+00 (|T^5| = 1.07743147e+00) ==> Suspected discontinuity encountered at r=1.84851803e+00 (|T^5| = 1.12796234e+00) ==> Suspected discontinuity encountered at r=1.85851803e+00 (|T^5| = 1.12836325e+00) ==> Suspected discontinuity encountered at r=2.11851803e+00 (|T^5| = 4.16242969e+01) ==> Suspected discontinuity encountered at r=2.12851803e+00 (|T^5| = 2.08523377e+02) ==> Suspected discontinuity encountered at r=2.13851803e+00 (|T^5| = 4.22144245e+02) ==> Suspected discontinuity encountered at r=2.14851803e+00 (|T^5| = 4.27756418e+02) ==> Suspected discontinuity encountered at r=2.15851803e+00 (|T^5| = 2.16483911e+02) ==> Suspected discontinuity encountered at r=2.16851803e+00 (|T^5| = 4.34968915e+01) ==> Suspected discontinuity encountered at r=2.28851803e+00 (|T^5| = 1.87872846e+00) ==> Suspected discontinuity encountered at r=2.29851803e+00 (|T^5| = 5.46776029e+00) ==> Suspected discontinuity encountered at r=2.30851803e+00 (|T^5| = 2.71971431e+00) ==> Suspected discontinuity encountered at r=2.31851803e+00 (|T^5| = 9.17803331e+00) ==> Suspected discontinuity encountered at r=2.32851803e+00 (|T^5| = 1.53061147e+01) ==> Suspected discontinuity encountered at r=2.33851803e+00 (|T^5| = 8.94770762e+00) ==> Suspected discontinuity encountered at r=2.34851803e+00 (|T^5| = 1.80037461e+00) ----------------------------------------------------------------------------------------------------- DIMER Pb--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81838441e+00 -1.54641650e+00 32 65 none Cutoff separation: 7.82561853e+00 -1.46049651e-06 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.46049651e-06 ** NO ** 1st-Deriv 8.29211791e-06 ** NO ** 2nd-Deriv -4.84099759e-05 ** NO ** 3rd-Deriv 2.90475373e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40919,7.82562] at 642 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbZr.dat") ==> Suspected discontinuity encountered at r=2.13919220e+00 (|T^5| = 2.34301310e+01) ==> Suspected discontinuity encountered at r=2.14919220e+00 (|T^5| = 1.09021381e+02) ==> Suspected discontinuity encountered at r=2.15919220e+00 (|T^5| = 2.14231201e+02) ==> Suspected discontinuity encountered at r=2.16919220e+00 (|T^5| = 2.12566764e+02) ==> Suspected discontinuity encountered at r=2.17919220e+00 (|T^5| = 1.04794104e+02) ==> Suspected discontinuity encountered at r=2.18919220e+00 (|T^5| = 1.95525940e+01) ==> Suspected discontinuity encountered at r=2.35919220e+00 (|T^5| = 5.59769892e+00) ==> Suspected discontinuity encountered at r=2.36919220e+00 (|T^5| = 1.26406001e+01) ==> Suspected discontinuity encountered at r=2.37919220e+00 (|T^5| = 1.25627053e+01) ==> Suspected discontinuity encountered at r=2.38919220e+00 (|T^5| = 5.10974734e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50701739e+00 -8.17283484e-01 32 64 none Cutoff separation: 7.82561853e+00 -5.80274761e-10 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -5.80274761e-10 yes 1st-Deriv 2.83633003e-09 yes 2nd-Deriv -1.42229561e-08 yes 3rd-Deriv 7.31555252e-08 yes C o n t i n u i t y Checking continuity for r = [1.25351,7.82562] at 658 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPt.dat") ==> Suspected discontinuity encountered at r=1.27350869e+00 (|T^5| = 2.24849243e+02) ==> Suspected discontinuity encountered at r=1.28350869e+00 (|T^5| = 1.14390843e+02) ==> Suspected discontinuity encountered at r=1.29350869e+00 (|T^5| = 2.31323199e+01) ==> Suspected discontinuity encountered at r=1.74350869e+00 (|T^5| = 5.83909280e+00) ==> Suspected discontinuity encountered at r=1.75350869e+00 (|T^5| = 2.20823740e+01) ==> Suspected discontinuity encountered at r=1.76350869e+00 (|T^5| = 3.23496186e+01) ==> Suspected discontinuity encountered at r=1.77350869e+00 (|T^5| = 2.03491299e+01) ==> Suspected discontinuity encountered at r=1.78350869e+00 (|T^5| = 3.80673956e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36730727e+00 -2.28188199e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 29 31 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv -8.41809736e-11 yes 2nd-Deriv 4.50161633e-08 yes 3rd-Deriv -9.60752623e-07 yes C o n t i n u i t y Checking continuity for r = [1.18365,7.82562] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdTa.dat") ==> Suspected discontinuity encountered at r=1.53365363e+00 (|T^5| = 2.52899838e+00) ==> Suspected discontinuity encountered at r=1.54365363e+00 (|T^5| = 3.96348440e+00) ==> Suspected discontinuity encountered at r=1.55365363e+00 (|T^5| = 2.76272908e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdTa.dat") ==> Suspected discontinuity encountered at r=1.42365363e+00 (|T^5| = 1.13841456e+00) ==> Suspected discontinuity encountered at r=1.43365363e+00 (|T^5| = 1.24763249e+00) ==> Suspected discontinuity encountered at r=1.44365363e+00 (|T^5| = 1.19483553e+00) ==> Suspected discontinuity encountered at r=1.51365363e+00 (|T^5| = 1.26738363e+00) ==> Suspected discontinuity encountered at r=1.52365363e+00 (|T^5| = 1.89996389e+01) ==> Suspected discontinuity encountered at r=1.53365363e+00 (|T^5| = 9.04150367e+01) ==> Suspected discontinuity encountered at r=1.54365363e+00 (|T^5| = 1.61053958e+02) ==> Suspected discontinuity encountered at r=1.55365363e+00 (|T^5| = 1.39138189e+02) ==> Suspected discontinuity encountered at r=1.56365363e+00 (|T^5| = 5.79716430e+01) ==> Suspected discontinuity encountered at r=1.57365363e+00 (|T^5| = 9.30470673e+00) ==> Suspected discontinuity encountered at r=1.60365363e+00 (|T^5| = 1.19594255e+00) ==> Suspected discontinuity encountered at r=1.61365363e+00 (|T^5| = 1.35911326e+00) ==> Suspected discontinuity encountered at r=1.62365363e+00 (|T^5| = 1.34698108e+00) ==> Suspected discontinuity encountered at r=1.63365363e+00 (|T^5| = 1.16275250e+00) ==> Suspected discontinuity encountered at r=1.69365363e+00 (|T^5| = 1.03871514e+00) ==> Suspected discontinuity encountered at r=1.70365363e+00 (|T^5| = 1.20932307e+00) ==> Suspected discontinuity encountered at r=1.71365363e+00 (|T^5| = 1.77972976e+01) ==> Suspected discontinuity encountered at r=1.72365363e+00 (|T^5| = 9.12119693e+01) ==> Suspected discontinuity encountered at r=1.73365363e+00 (|T^5| = 1.77879659e+02) ==> Suspected discontinuity encountered at r=1.74365363e+00 (|T^5| = 1.72040601e+02) ==> Suspected discontinuity encountered at r=1.75365363e+00 (|T^5| = 8.29069297e+01) ==> Suspected discontinuity encountered at r=1.76365363e+00 (|T^5| = 1.61758676e+01) ==> Suspected discontinuity encountered at r=1.79365363e+00 (|T^5| = 1.02085543e+00) ==> Suspected discontinuity encountered at r=1.80365363e+00 (|T^5| = 1.05822430e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39182936e+00 -1.64966918e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.34784189e-07 yes 2nd-Deriv 3.15250978e-06 ** NO ** 3rd-Deriv -7.91806106e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19591,7.82562] at 663 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdTi.dat") ==> Suspected discontinuity encountered at r=1.30591468e+00 (|T^5| = 2.31726407e+00) ==> Suspected discontinuity encountered at r=1.31591468e+00 (|T^5| = 3.65544523e+00) ==> Suspected discontinuity encountered at r=1.32591468e+00 (|T^5| = 2.55865276e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdTi.dat") ==> Suspected discontinuity encountered at r=1.21591468e+00 (|T^5| = 2.65126939e+00) ==> Suspected discontinuity encountered at r=1.22591468e+00 (|T^5| = 1.91959471e+00) ==> Suspected discontinuity encountered at r=1.28591468e+00 (|T^5| = 2.75627137e+01) ==> Suspected discontinuity encountered at r=1.29591468e+00 (|T^5| = 1.26243316e+02) ==> Suspected discontinuity encountered at r=1.30591468e+00 (|T^5| = 2.29564294e+02) ==> Suspected discontinuity encountered at r=1.31591468e+00 (|T^5| = 2.05901440e+02) ==> Suspected discontinuity encountered at r=1.32591468e+00 (|T^5| = 9.08411775e+01) ==> Suspected discontinuity encountered at r=1.33591468e+00 (|T^5| = 1.60052992e+01) ==> Suspected discontinuity encountered at r=1.42591468e+00 (|T^5| = 1.02550761e+00) ==> Suspected discontinuity encountered at r=1.47591468e+00 (|T^5| = 2.04225947e+01) ==> Suspected discontinuity encountered at r=1.48591468e+00 (|T^5| = 9.83061611e+01) ==> Suspected discontinuity encountered at r=1.49591468e+00 (|T^5| = 1.90023106e+02) ==> Suspected discontinuity encountered at r=1.50591468e+00 (|T^5| = 1.83672146e+02) ==> Suspected discontinuity encountered at r=1.51591468e+00 (|T^5| = 8.90219207e+01) ==> Suspected discontinuity encountered at r=1.52591468e+00 (|T^5| = 1.79319543e+01) ==> Suspected discontinuity encountered at r=1.59591468e+00 (|T^5| = 1.08591359e+00) ==> Suspected discontinuity encountered at r=1.60591468e+00 (|T^5| = 1.16227286e+00) ==> Suspected discontinuity encountered at r=1.61591468e+00 (|T^5| = 1.08809802e+00) ==> Suspected discontinuity encountered at r=1.69591468e+00 (|T^5| = 1.04789016e+00) ==> Suspected discontinuity encountered at r=1.70591468e+00 (|T^5| = 1.00243044e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37615640e+00 -2.24405362e+00 32 64 none Cutoff separation: 7.82561853e+00 -7.98364365e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -7.98364365e-11 yes 1st-Deriv 4.11535725e-10 yes 2nd-Deriv -2.16986182e-09 yes 3rd-Deriv 1.17016573e-08 yes C o n t i n u i t y Checking continuity for r = [1.18808,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdW.dat") ==> Suspected discontinuity encountered at r=1.59807820e+00 (|T^5| = 2.97587360e+00) ==> Suspected discontinuity encountered at r=1.60807820e+00 (|T^5| = 4.67977265e+00) ==> Suspected discontinuity encountered at r=1.61807820e+00 (|T^5| = 3.27042690e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdW.dat") ==> Suspected discontinuity encountered at r=1.29807820e+00 (|T^5| = 1.12471041e+00) ==> Suspected discontinuity encountered at r=1.30807820e+00 (|T^5| = 1.52793838e+00) ==> Suspected discontinuity encountered at r=1.31807820e+00 (|T^5| = 1.79330151e+00) ==> Suspected discontinuity encountered at r=1.32807820e+00 (|T^5| = 1.84387399e+00) ==> Suspected discontinuity encountered at r=1.33807820e+00 (|T^5| = 1.64779943e+00) ==> Suspected discontinuity encountered at r=1.34807820e+00 (|T^5| = 1.23279895e+00) ==> Suspected discontinuity encountered at r=1.38807820e+00 (|T^5| = 1.41809618e+00) ==> Suspected discontinuity encountered at r=1.39807820e+00 (|T^5| = 2.00103743e+00) ==> Suspected discontinuity encountered at r=1.40807820e+00 (|T^5| = 2.37068480e+00) ==> Suspected discontinuity encountered at r=1.41807820e+00 (|T^5| = 2.44278144e+00) ==> Suspected discontinuity encountered at r=1.42807820e+00 (|T^5| = 2.19687586e+00) ==> Suspected discontinuity encountered at r=1.43807820e+00 (|T^5| = 1.68782174e+00) ==> Suspected discontinuity encountered at r=1.44807820e+00 (|T^5| = 1.00025385e+00) ==> Suspected discontinuity encountered at r=1.47807820e+00 (|T^5| = 1.34295485e+00) ==> Suspected discontinuity encountered at r=1.48807820e+00 (|T^5| = 1.97983358e+00) ==> Suspected discontinuity encountered at r=1.49807820e+00 (|T^5| = 2.39583200e+00) ==> Suspected discontinuity encountered at r=1.50807820e+00 (|T^5| = 2.51390234e+00) ==> Suspected discontinuity encountered at r=1.51807820e+00 (|T^5| = 2.30798159e+00) ==> Suspected discontinuity encountered at r=1.52807820e+00 (|T^5| = 1.82566185e+00) ==> Suspected discontinuity encountered at r=1.53807820e+00 (|T^5| = 1.15553903e+00) ==> Suspected discontinuity encountered at r=1.56807820e+00 (|T^5| = 1.11461895e+00) ==> Suspected discontinuity encountered at r=1.57807820e+00 (|T^5| = 1.73681721e+00) ==> Suspected discontinuity encountered at r=1.58807820e+00 (|T^5| = 1.55212038e+01) ==> Suspected discontinuity encountered at r=1.59807820e+00 (|T^5| = 5.59121469e+01) ==> Suspected discontinuity encountered at r=1.60807820e+00 (|T^5| = 8.17613239e+01) ==> Suspected discontinuity encountered at r=1.61807820e+00 (|T^5| = 5.24710063e+01) ==> Suspected discontinuity encountered at r=1.62807820e+00 (|T^5| = 1.14010808e+01) ==> Suspected discontinuity encountered at r=1.66807820e+00 (|T^5| = 1.42596852e+00) ==> Suspected discontinuity encountered at r=1.67807820e+00 (|T^5| = 1.83231966e+00) ==> Suspected discontinuity encountered at r=1.68807820e+00 (|T^5| = 2.01315937e+00) ==> Suspected discontinuity encountered at r=1.69807820e+00 (|T^5| = 1.93272592e+00) ==> Suspected discontinuity encountered at r=1.70807820e+00 (|T^5| = 1.61377837e+00) ==> Suspected discontinuity encountered at r=1.71807820e+00 (|T^5| = 1.12435335e+00) ==> Suspected discontinuity encountered at r=1.75807820e+00 (|T^5| = 1.45286287e+01) ==> Suspected discontinuity encountered at r=1.76807820e+00 (|T^5| = 6.48054367e+01) ==> Suspected discontinuity encountered at r=1.77807820e+00 (|T^5| = 1.20412620e+02) ==> Suspected discontinuity encountered at r=1.78807820e+00 (|T^5| = 1.12062919e+02) ==> Suspected discontinuity encountered at r=1.79807820e+00 (|T^5| = 5.22326959e+01) ==> Suspected discontinuity encountered at r=1.80807820e+00 (|T^5| = 1.02582180e+01) ==> Suspected discontinuity encountered at r=1.85807820e+00 (|T^5| = 1.15770551e+00) ==> Suspected discontinuity encountered at r=1.86807820e+00 (|T^5| = 1.34033714e+00) ==> Suspected discontinuity encountered at r=1.87807820e+00 (|T^5| = 1.34831183e+00) ==> Suspected discontinuity encountered at r=1.88807820e+00 (|T^5| = 1.18439320e+00) ==> Suspected discontinuity encountered at r=1.95807820e+00 (|T^5| = 1.04986331e+00) ==> Suspected discontinuity encountered at r=1.96807820e+00 (|T^5| = 1.08166387e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46415053e+00 -2.05217155e+00 32 64 none Cutoff separation: 7.82561853e+00 -8.22869198e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.22869198e-07 yes 1st-Deriv 4.72942717e-06 ** NO ** 2nd-Deriv -2.79412519e-05 ** NO ** 3rd-Deriv 1.69591006e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23208,7.82562] at 660 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdZr.dat") ==> Suspected discontinuity encountered at r=1.50207527e+00 (|T^5| = 2.11394611e+00) ==> Suspected discontinuity encountered at r=1.51207527e+00 (|T^5| = 3.32063288e+00) ==> Suspected discontinuity encountered at r=1.52207527e+00 (|T^5| = 2.33465957e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdZr.dat") ==> Suspected discontinuity encountered at r=1.25207527e+00 (|T^5| = 1.25163129e+00) ==> Suspected discontinuity encountered at r=1.49207527e+00 (|T^5| = 7.46737257e+00) ==> Suspected discontinuity encountered at r=1.50207527e+00 (|T^5| = 3.23377576e+01) ==> Suspected discontinuity encountered at r=1.51207527e+00 (|T^5| = 4.96829604e+01) ==> Suspected discontinuity encountered at r=1.52207527e+00 (|T^5| = 3.34101880e+01) ==> Suspected discontinuity encountered at r=1.53207527e+00 (|T^5| = 8.03454755e+00) ==> Suspected discontinuity encountered at r=1.70207527e+00 (|T^5| = 2.29931355e+01) ==> Suspected discontinuity encountered at r=1.71207527e+00 (|T^5| = 1.13578693e+02) ==> Suspected discontinuity encountered at r=1.72207527e+00 (|T^5| = 2.30650562e+02) ==> Suspected discontinuity encountered at r=1.73207527e+00 (|T^5| = 2.34956301e+02) ==> Suspected discontinuity encountered at r=1.74207527e+00 (|T^5| = 1.19660934e+02) ==> Suspected discontinuity encountered at r=1.75207527e+00 (|T^5| = 2.40591197e+01) ----------------------------------------------------------------------------------------------------- DIMER Pt--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21242672e+00 -2.41975808e+00 31 62 none Cutoff separation: 7.82561852e+00 -8.39933990e-10 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.39933990e-10 yes 1st-Deriv 4.09951640e-09 yes 2nd-Deriv -2.05273814e-08 yes 3rd-Deriv 1.05434909e-07 yes C o n t i n u i t y Checking continuity for r = [1.10621,7.82562] at 672 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtTa.dat") ==> Suspected discontinuity encountered at r=1.24621336e+00 (|T^5| = 2.07483894e+00) ==> Suspected discontinuity encountered at r=1.25621336e+00 (|T^5| = 8.31051160e+00) ==> Suspected discontinuity encountered at r=1.26621336e+00 (|T^5| = 1.27054360e+01) ==> Suspected discontinuity encountered at r=1.27621336e+00 (|T^5| = 8.67554498e+00) ==> Suspected discontinuity encountered at r=1.28621336e+00 (|T^5| = 2.22626929e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtTa.dat") ==> Suspected discontinuity encountered at r=1.12621336e+00 (|T^5| = 3.44810340e+00) ==> Suspected discontinuity encountered at r=1.13621336e+00 (|T^5| = 3.42361888e+00) ==> Suspected discontinuity encountered at r=1.14621336e+00 (|T^5| = 2.97515902e+00) ==> Suspected discontinuity encountered at r=1.15621336e+00 (|T^5| = 2.23686951e+00) ==> Suspected discontinuity encountered at r=1.16621336e+00 (|T^5| = 1.36551066e+00) ==> Suspected discontinuity encountered at r=1.20621336e+00 (|T^5| = 1.40887240e+00) ==> Suspected discontinuity encountered at r=1.21621336e+00 (|T^5| = 1.66639812e+00) ==> Suspected discontinuity encountered at r=1.22621336e+00 (|T^5| = 1.69019014e+00) ==> Suspected discontinuity encountered at r=1.23621336e+00 (|T^5| = 1.21429360e+00) ==> Suspected discontinuity encountered at r=1.24621336e+00 (|T^5| = 2.24727326e+01) ==> Suspected discontinuity encountered at r=1.25621336e+00 (|T^5| = 9.04058592e+01) ==> Suspected discontinuity encountered at r=1.26621336e+00 (|T^5| = 1.38670185e+02) ==> Suspected discontinuity encountered at r=1.27621336e+00 (|T^5| = 9.43510347e+01) ==> Suspected discontinuity encountered at r=1.28621336e+00 (|T^5| = 2.37831168e+01) ==> Suspected discontinuity encountered at r=2.20621336e+00 (|T^5| = 4.13224802e+00) ==> Suspected discontinuity encountered at r=2.21621336e+00 (|T^5| = 1.59054794e+01) ==> Suspected discontinuity encountered at r=2.22621336e+00 (|T^5| = 2.23085800e+01) ==> Suspected discontinuity encountered at r=2.23621336e+00 (|T^5| = 1.24842735e+01) ==> Suspected discontinuity encountered at r=2.24621336e+00 (|T^5| = 1.07192442e+00) ----------------------------------------------------------------------------------------------------- DIMER Pt--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34031208e+00 -1.36082591e+00 32 65 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22598994e-07 yes 2nd-Deriv 8.15186634e-07 yes 3rd-Deriv -1.98492340e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17016,7.82562] at 666 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtTi.dat") ==> Suspected discontinuity encountered at r=1.21015604e+00 (|T^5| = 1.26393880e+00) ==> Suspected discontinuity encountered at r=1.22015604e+00 (|T^5| = 1.45833286e+00) ==> Suspected discontinuity encountered at r=1.23015604e+00 (|T^5| = 1.44877322e+00) ==> Suspected discontinuity encountered at r=1.24015604e+00 (|T^5| = 1.25985877e+00) ==> Suspected discontinuity encountered at r=1.98015604e+00 (|T^5| = 1.22604959e+01) ==> Suspected discontinuity encountered at r=1.99015604e+00 (|T^5| = 2.43896222e+01) ==> Suspected discontinuity encountered at r=2.00015604e+00 (|T^5| = 1.93454197e+01) ==> Suspected discontinuity encountered at r=2.01015604e+00 (|T^5| = 5.96928801e+00) ==> Suspected discontinuity encountered at r=4.91015604e+00 (|T^5| = 1.10808587e+00) ==> Suspected discontinuity encountered at r=4.92015604e+00 (|T^5| = 2.14240813e+00) ==> Suspected discontinuity encountered at r=4.93015604e+00 (|T^5| = 2.14439791e+00) ==> Suspected discontinuity encountered at r=4.94015604e+00 (|T^5| = 1.08260208e+00) ----------------------------------------------------------------------------------------------------- DIMER Pt--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23439178e+00 -2.33759810e+00 31 63 none Cutoff separation: 7.82561853e+00 -8.56200761e-10 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.56200761e-10 yes 1st-Deriv 4.18004184e-09 yes 2nd-Deriv -2.09361213e-08 yes 3rd-Deriv 1.07561452e-07 yes C o n t i n u i t y Checking continuity for r = [1.11720,7.82562] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtW.dat") ==> Suspected discontinuity encountered at r=1.32719589e+00 (|T^5| = 2.55509723e+00) ==> Suspected discontinuity encountered at r=1.33719589e+00 (|T^5| = 1.05232368e+01) ==> Suspected discontinuity encountered at r=1.34719589e+00 (|T^5| = 1.62648562e+01) ==> Suspected discontinuity encountered at r=1.35719589e+00 (|T^5| = 1.11839487e+01) ==> Suspected discontinuity encountered at r=1.36719589e+00 (|T^5| = 2.89001930e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtW.dat") ==> Suspected discontinuity encountered at r=1.14719589e+00 (|T^5| = 1.03520711e+00) ==> Suspected discontinuity encountered at r=1.15719589e+00 (|T^5| = 1.85932453e+00) ==> Suspected discontinuity encountered at r=1.16719589e+00 (|T^5| = 2.37083252e+00) ==> Suspected discontinuity encountered at r=1.17719589e+00 (|T^5| = 2.52424636e+00) ==> Suspected discontinuity encountered at r=1.18719589e+00 (|T^5| = 2.33834490e+00) ==> Suspected discontinuity encountered at r=1.19719589e+00 (|T^5| = 1.89593402e+00) ==> Suspected discontinuity encountered at r=1.20719589e+00 (|T^5| = 1.31864082e+00) ==> Suspected discontinuity encountered at r=1.32719589e+00 (|T^5| = 4.53159749e+02) ==> Suspected discontinuity encountered at r=1.33719589e+00 (|T^5| = 2.29442956e+03) ==> Suspected discontinuity encountered at r=1.34719589e+00 (|T^5| = 4.64887208e+03) ==> Suspected discontinuity encountered at r=1.35719589e+00 (|T^5| = 4.71126999e+03) ==> Suspected discontinuity encountered at r=1.36719589e+00 (|T^5| = 2.38813743e+03) ==> Suspected discontinuity encountered at r=1.37719589e+00 (|T^5| = 4.84500206e+02) ==> Suspected discontinuity encountered at r=2.20719589e+00 (|T^5| = 2.75374894e+00) ==> Suspected discontinuity encountered at r=2.21719589e+00 (|T^5| = 7.47394566e+00) ==> Suspected discontinuity encountered at r=2.22719589e+00 (|T^5| = 1.87546937e+00) ==> Suspected discontinuity encountered at r=2.23719589e+00 (|T^5| = 1.15537413e+01) ==> Suspected discontinuity encountered at r=2.24719589e+00 (|T^5| = 1.27183397e+01) ==> Suspected discontinuity encountered at r=2.25719589e+00 (|T^5| = 3.89083016e+00) ----------------------------------------------------------------------------------------------------- DIMER Pt--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32204421e+00 -1.95875689e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.84779846e-07 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84779846e-07 yes 1st-Deriv 1.06133645e-06 ** NO ** 2nd-Deriv -6.26684651e-06 ** NO ** 3rd-Deriv 3.80198465e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16102,7.82562] at 667 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtZr.dat") ==> Suspected discontinuity encountered at r=1.18102210e+00 (|T^5| = 1.65997732e+00) ==> Suspected discontinuity encountered at r=1.19102210e+00 (|T^5| = 6.80723402e+00) ==> Suspected discontinuity encountered at r=1.20102210e+00 (|T^5| = 1.04684041e+01) ==> Suspected discontinuity encountered at r=1.21102210e+00 (|T^5| = 7.15821840e+00) ==> Suspected discontinuity encountered at r=1.22102210e+00 (|T^5| = 1.83732558e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtZr.dat") ==> Suspected discontinuity encountered at r=1.18102210e+00 (|T^5| = 1.44062514e+01) ==> Suspected discontinuity encountered at r=1.19102210e+00 (|T^5| = 6.63978368e+01) ==> Suspected discontinuity encountered at r=1.20102210e+00 (|T^5| = 1.02825418e+02) ==> Suspected discontinuity encountered at r=1.21102210e+00 (|T^5| = 6.94771945e+01) ==> Suspected discontinuity encountered at r=1.22102210e+00 (|T^5| = 1.70599554e+01) ==> Suspected discontinuity encountered at r=1.26102210e+00 (|T^5| = 1.10892280e+00) ==> Suspected discontinuity encountered at r=1.27102210e+00 (|T^5| = 1.31174087e+00) ==> Suspected discontinuity encountered at r=1.28102210e+00 (|T^5| = 1.33391270e+00) ==> Suspected discontinuity encountered at r=1.29102210e+00 (|T^5| = 1.18540314e+00) ==> Suspected discontinuity encountered at r=2.26102210e+00 (|T^5| = 4.46989310e+00) ==> Suspected discontinuity encountered at r=2.27102210e+00 (|T^5| = 9.13784980e+00) ==> Suspected discontinuity encountered at r=2.28102210e+00 (|T^5| = 5.74811066e+00) ----------------------------------------------------------------------------------------------------- DIMER Ta--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33600612e+00 -3.25002536e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.25214165e-07 yes 2nd-Deriv 4.90860724e-06 ** NO ** 3rd-Deriv -1.27049020e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16800,7.82562] at 666 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TaTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaTi.dat") ==> Suspected discontinuity encountered at r=1.18800306e+00 (|T^5| = 5.36775420e+00) ==> Suspected discontinuity encountered at r=1.19800306e+00 (|T^5| = 4.32787281e+01) ==> Suspected discontinuity encountered at r=1.20800306e+00 (|T^5| = 1.15865233e+02) ==> Suspected discontinuity encountered at r=1.21800306e+00 (|T^5| = 1.46697205e+02) ==> Suspected discontinuity encountered at r=1.22800306e+00 (|T^5| = 9.01218675e+01) ==> Suspected discontinuity encountered at r=1.23800306e+00 (|T^5| = 2.24688914e+01) ==> Suspected discontinuity encountered at r=1.24800306e+00 (|T^5| = 1.14595741e+00) ==> Suspected discontinuity encountered at r=1.40800306e+00 (|T^5| = 2.26173445e+01) ==> Suspected discontinuity encountered at r=1.41800306e+00 (|T^5| = 1.06830716e+02) ==> Suspected discontinuity encountered at r=1.42800306e+00 (|T^5| = 2.05670055e+02) ==> Suspected discontinuity encountered at r=1.43800306e+00 (|T^5| = 1.98014090e+02) ==> Suspected discontinuity encountered at r=1.44800306e+00 (|T^5| = 9.51537988e+01) ==> Suspected discontinuity encountered at r=1.45800306e+00 (|T^5| = 1.82625186e+01) ==> Suspected discontinuity encountered at r=1.49800306e+00 (|T^5| = 1.00235014e+00) ==> Suspected discontinuity encountered at r=1.50800306e+00 (|T^5| = 1.11376813e+00) ==> Suspected discontinuity encountered at r=1.51800306e+00 (|T^5| = 1.08125722e+00) ==> Suspected discontinuity encountered at r=1.58800306e+00 (|T^5| = 1.03082244e+00) ==> Suspected discontinuity encountered at r=1.59800306e+00 (|T^5| = 4.39070700e+00) ==> Suspected discontinuity encountered at r=1.60800306e+00 (|T^5| = 2.39226230e+01) ==> Suspected discontinuity encountered at r=1.61800306e+00 (|T^5| = 6.04665145e+01) ==> Suspected discontinuity encountered at r=1.62800306e+00 (|T^5| = 7.48006301e+01) ==> Suspected discontinuity encountered at r=1.63800306e+00 (|T^5| = 4.50830922e+01) ==> Suspected discontinuity encountered at r=1.64800306e+00 (|T^5| = 1.05639326e+01) ==> Suspected discontinuity encountered at r=1.68800306e+00 (|T^5| = 1.09153346e+00) ==> Suspected discontinuity encountered at r=1.69800306e+00 (|T^5| = 1.10116391e+00) ----------------------------------------------------------------------------------------------------- DIMER Ta--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27664170e+00 -4.69187095e+00 31 63 none Cutoff separation: 7.82561853e+00 -2.42129075e-11 29 31 none C u t o f f S m o o t h n e s s value continuous Energy -2.42129075e-11 yes 1st-Deriv 1.09495260e-10 yes 2nd-Deriv -5.05532445e-10 yes 3rd-Deriv 2.38296632e-09 yes C o n t i n u i t y Checking continuity for r = [1.13832,7.82562] at 669 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TaW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaW.dat") ==> Suspected discontinuity encountered at r=1.15832085e+00 (|T^5| = 2.51214479e+00) ==> Suspected discontinuity encountered at r=1.16832085e+00 (|T^5| = 9.75920155e+01) ==> Suspected discontinuity encountered at r=1.17832085e+00 (|T^5| = 4.86681712e+02) ==> Suspected discontinuity encountered at r=1.18832085e+00 (|T^5| = 9.82247440e+02) ==> Suspected discontinuity encountered at r=1.19832085e+00 (|T^5| = 9.91952072e+02) ==> Suspected discontinuity encountered at r=1.20832085e+00 (|T^5| = 5.00493029e+02) ==> Suspected discontinuity encountered at r=1.21832085e+00 (|T^5| = 1.00173329e+02) ==> Suspected discontinuity encountered at r=1.22832085e+00 (|T^5| = 1.07673072e+00) ==> Suspected discontinuity encountered at r=1.31832085e+00 (|T^5| = 1.11496653e+02) ==> Suspected discontinuity encountered at r=1.32832085e+00 (|T^5| = 5.60696888e+02) ==> Suspected discontinuity encountered at r=1.33832085e+00 (|T^5| = 1.13519603e+03) ==> Suspected discontinuity encountered at r=1.34832085e+00 (|T^5| = 1.15028281e+03) ==> Suspected discontinuity encountered at r=1.35832085e+00 (|T^5| = 6.33605823e+02) ==> Suspected discontinuity encountered at r=1.36832085e+00 (|T^5| = 3.54490186e+02) ==> Suspected discontinuity encountered at r=1.37832085e+00 (|T^5| = 4.37098284e+02) ==> Suspected discontinuity encountered at r=1.38832085e+00 (|T^5| = 3.99423914e+02) ==> Suspected discontinuity encountered at r=1.39832085e+00 (|T^5| = 1.79092961e+02) ==> Suspected discontinuity encountered at r=1.40832085e+00 (|T^5| = 3.01512251e+01) ==> Suspected discontinuity encountered at r=1.41832085e+00 (|T^5| = 1.73320267e+00) ==> Suspected discontinuity encountered at r=1.42832085e+00 (|T^5| = 1.29785202e+00) ==> Suspected discontinuity encountered at r=1.46832085e+00 (|T^5| = 1.29260562e+00) ==> Suspected discontinuity encountered at r=1.47832085e+00 (|T^5| = 1.84145652e+00) ==> Suspected discontinuity encountered at r=1.48832085e+00 (|T^5| = 2.19170924e+00) ==> Suspected discontinuity encountered at r=1.49832085e+00 (|T^5| = 2.06262653e+01) ==> Suspected discontinuity encountered at r=1.50832085e+00 (|T^5| = 7.73559508e+01) ==> Suspected discontinuity encountered at r=1.51832085e+00 (|T^5| = 1.17479578e+02) ==> Suspected discontinuity encountered at r=1.52832085e+00 (|T^5| = 8.02731005e+01) ==> Suspected discontinuity encountered at r=1.53832085e+00 (|T^5| = 2.06162148e+01) ==> Suspected discontinuity encountered at r=1.55832085e+00 (|T^5| = 1.15948304e+00) ==> Suspected discontinuity encountered at r=1.56832085e+00 (|T^5| = 1.73014196e+00) ==> Suspected discontinuity encountered at r=1.57832085e+00 (|T^5| = 2.11310968e+00) ==> Suspected discontinuity encountered at r=1.58832085e+00 (|T^5| = 2.23008453e+00) ==> Suspected discontinuity encountered at r=1.59832085e+00 (|T^5| = 2.05577685e+00) ==> Suspected discontinuity encountered at r=1.60832085e+00 (|T^5| = 1.63244640e+00) ==> Suspected discontinuity encountered at r=1.61832085e+00 (|T^5| = 1.04840611e+00) ==> Suspected discontinuity encountered at r=1.65832085e+00 (|T^5| = 1.47837211e+00) ==> Suspected discontinuity encountered at r=1.66832085e+00 (|T^5| = 1.85760591e+00) ==> Suspected discontinuity encountered at r=1.67832085e+00 (|T^5| = 2.00254358e+00) ==> Suspected discontinuity encountered at r=1.68832085e+00 (|T^5| = 1.88708065e+00) ==> Suspected discontinuity encountered at r=1.69832085e+00 (|T^5| = 1.54194947e+00) ==> Suspected discontinuity encountered at r=1.70832085e+00 (|T^5| = 1.04189571e+00) ==> Suspected discontinuity encountered at r=1.74832085e+00 (|T^5| = 1.18678172e+00) ==> Suspected discontinuity encountered at r=1.75832085e+00 (|T^5| = 1.54218989e+00) ==> Suspected discontinuity encountered at r=1.76832085e+00 (|T^5| = 1.70410963e+00) ==> Suspected discontinuity encountered at r=1.77832085e+00 (|T^5| = 1.64258593e+00) ==> Suspected discontinuity encountered at r=1.78832085e+00 (|T^5| = 1.37729160e+00) ==> Suspected discontinuity encountered at r=1.84832085e+00 (|T^5| = 1.22941376e+00) ==> Suspected discontinuity encountered at r=1.85832085e+00 (|T^5| = 1.39298925e+00) ==> Suspected discontinuity encountered at r=1.86832085e+00 (|T^5| = 1.37473999e+00) ==> Suspected discontinuity encountered at r=1.87832085e+00 (|T^5| = 1.18394731e+00) ==> Suspected discontinuity encountered at r=1.94832085e+00 (|T^5| = 1.10506973e+00) ==> Suspected discontinuity encountered at r=1.95832085e+00 (|T^5| = 1.11696437e+00) ----------------------------------------------------------------------------------------------------- DIMER Ta--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37302018e+00 -4.04724655e+00 32 64 none Cutoff separation: 7.82561854e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.36737984e-05 ** NO ** 2nd-Deriv 3.42461838e-04 ** NO ** 3rd-Deriv -1.75339781e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18651,7.82562] at 664 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TaZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaZr.dat") ==> Suspected discontinuity encountered at r=1.20651009e+00 (|T^5| = 4.24952598e+02) ==> Suspected discontinuity encountered at r=1.21651009e+00 (|T^5| = 8.81855121e+01) ==> Suspected discontinuity encountered at r=1.22651009e+00 (|T^5| = 2.41104370e+00) ==> Suspected discontinuity encountered at r=1.23651009e+00 (|T^5| = 1.73363602e+00) ==> Suspected discontinuity encountered at r=1.24651009e+00 (|T^5| = 1.00539981e+00) ==> Suspected discontinuity encountered at r=1.28651009e+00 (|T^5| = 1.41171876e+02) ==> Suspected discontinuity encountered at r=1.29651009e+00 (|T^5| = 7.06316217e+02) ==> Suspected discontinuity encountered at r=1.30651009e+00 (|T^5| = 1.42034699e+03) ==> Suspected discontinuity encountered at r=1.31651009e+00 (|T^5| = 1.42948311e+03) ==> Suspected discontinuity encountered at r=1.32651009e+00 (|T^5| = 7.19841932e+02) ==> Suspected discontinuity encountered at r=1.33651009e+00 (|T^5| = 1.45267274e+02) ==> Suspected discontinuity encountered at r=1.38651009e+00 (|T^5| = 1.41630824e+01) ==> Suspected discontinuity encountered at r=1.39651009e+00 (|T^5| = 4.93491738e+01) ==> Suspected discontinuity encountered at r=1.40651009e+00 (|T^5| = 7.12919682e+01) ==> Suspected discontinuity encountered at r=1.41651009e+00 (|T^5| = 4.70772220e+01) ==> Suspected discontinuity encountered at r=1.42651009e+00 (|T^5| = 1.17884905e+01) ==> Suspected discontinuity encountered at r=1.47651009e+00 (|T^5| = 3.10551942e+01) ==> Suspected discontinuity encountered at r=1.48651009e+00 (|T^5| = 1.62717339e+02) ==> Suspected discontinuity encountered at r=1.49651009e+00 (|T^5| = 3.44713095e+02) ==> Suspected discontinuity encountered at r=1.50651009e+00 (|T^5| = 3.65454198e+02) ==> Suspected discontinuity encountered at r=1.51651009e+00 (|T^5| = 1.93732896e+02) ==> Suspected discontinuity encountered at r=1.52651009e+00 (|T^5| = 4.10900571e+01) ----------------------------------------------------------------------------------------------------- DIMER Ti--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35161690e+00 -3.19461871e+00 32 64 none Cutoff separation: 7.82561853e+00 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.42152689e-07 yes 2nd-Deriv 4.93913658e-06 ** NO ** 3rd-Deriv -1.26834146e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17581,7.82562] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TiW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TiW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TiW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TiW.dat") ==> Suspected discontinuity encountered at r=1.32580845e+00 (|T^5| = 1.12304473e+00) ==> Suspected discontinuity encountered at r=1.33580845e+00 (|T^5| = 1.24871428e+00) ==> Suspected discontinuity encountered at r=1.34580845e+00 (|T^5| = 1.21464409e+00) ==> Suspected discontinuity encountered at r=1.35580845e+00 (|T^5| = 1.00922497e+00) ==> Suspected discontinuity encountered at r=1.40580845e+00 (|T^5| = 1.37567761e+00) ==> Suspected discontinuity encountered at r=1.41580845e+00 (|T^5| = 1.75792877e+00) ==> Suspected discontinuity encountered at r=1.42580845e+00 (|T^5| = 1.93937677e+00) ==> Suspected discontinuity encountered at r=1.43580845e+00 (|T^5| = 1.86956086e+00) ==> Suspected discontinuity encountered at r=1.44580845e+00 (|T^5| = 1.56037730e+00) ==> Suspected discontinuity encountered at r=1.45580845e+00 (|T^5| = 1.06842866e+00) ==> Suspected discontinuity encountered at r=1.48580845e+00 (|T^5| = 5.54018545e+00) ==> Suspected discontinuity encountered at r=1.49580845e+00 (|T^5| = 2.07577301e+01) ==> Suspected discontinuity encountered at r=1.50580845e+00 (|T^5| = 3.16788529e+01) ==> Suspected discontinuity encountered at r=1.51580845e+00 (|T^5| = 2.25355099e+01) ==> Suspected discontinuity encountered at r=1.52580845e+00 (|T^5| = 7.31489894e+00) ==> Suspected discontinuity encountered at r=1.53580845e+00 (|T^5| = 1.75449824e+00) ==> Suspected discontinuity encountered at r=1.54580845e+00 (|T^5| = 1.25108079e+00) ==> Suspected discontinuity encountered at r=1.58580845e+00 (|T^5| = 1.26897130e+00) ==> Suspected discontinuity encountered at r=1.59580845e+00 (|T^5| = 1.72808722e+00) ==> Suspected discontinuity encountered at r=1.60580845e+00 (|T^5| = 1.98467159e+00) ==> Suspected discontinuity encountered at r=1.61580845e+00 (|T^5| = 1.98401305e+00) ==> Suspected discontinuity encountered at r=1.62580845e+00 (|T^5| = 1.72997406e+00) ==> Suspected discontinuity encountered at r=1.63580845e+00 (|T^5| = 1.27997366e+00) ==> Suspected discontinuity encountered at r=1.65580845e+00 (|T^5| = 1.72716543e+01) ==> Suspected discontinuity encountered at r=1.66580845e+00 (|T^5| = 7.67524360e+01) ==> Suspected discontinuity encountered at r=1.67580845e+00 (|T^5| = 1.35427341e+02) ==> Suspected discontinuity encountered at r=1.68580845e+00 (|T^5| = 1.16011882e+02) ==> Suspected discontinuity encountered at r=1.69580845e+00 (|T^5| = 4.70013802e+01) ==> Suspected discontinuity encountered at r=1.70580845e+00 (|T^5| = 5.85763994e+00) ==> Suspected discontinuity encountered at r=1.71580845e+00 (|T^5| = 1.58979397e+00) ==> Suspected discontinuity encountered at r=1.72580845e+00 (|T^5| = 1.21587565e+00) ==> Suspected discontinuity encountered at r=1.77580845e+00 (|T^5| = 1.19723094e+00) ==> Suspected discontinuity encountered at r=1.78580845e+00 (|T^5| = 1.45124304e+00) ==> Suspected discontinuity encountered at r=1.79580845e+00 (|T^5| = 1.51799468e+00) ==> Suspected discontinuity encountered at r=1.80580845e+00 (|T^5| = 1.38765673e+00) ==> Suspected discontinuity encountered at r=1.81580845e+00 (|T^5| = 1.09433551e+00) ==> Suspected discontinuity encountered at r=1.87580845e+00 (|T^5| = 1.16553074e+00) ==> Suspected discontinuity encountered at r=1.88580845e+00 (|T^5| = 1.24887575e+00) ==> Suspected discontinuity encountered at r=1.89580845e+00 (|T^5| = 1.16931527e+00) ==> Suspected discontinuity encountered at r=3.79580845e+00 (|T^5| = 2.82207170e+00) ==> Suspected discontinuity encountered at r=3.80580845e+00 (|T^5| = 5.61577036e+00) ==> Suspected discontinuity encountered at r=3.81580845e+00 (|T^5| = 5.71347683e+00) ==> Suspected discontinuity encountered at r=3.82580845e+00 (|T^5| = 2.98575621e+00) ----------------------------------------------------------------------------------------------------- DIMER Ti--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44408774e+00 -2.83209359e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.05935866e-06 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.05935866e-06 ** NO ** 1st-Deriv 6.08765754e-06 ** NO ** 2nd-Deriv -3.59587216e-05 ** NO ** 3rd-Deriv 2.18207883e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22204,7.82562] at 661 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TiZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TiZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TiZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TiZr.dat") ==> Suspected discontinuity encountered at r=1.24204387e+00 (|T^5| = 1.84581970e+00) ==> Suspected discontinuity encountered at r=1.25204387e+00 (|T^5| = 9.18495989e+00) ==> Suspected discontinuity encountered at r=1.26204387e+00 (|T^5| = 4.12466736e+01) ==> Suspected discontinuity encountered at r=1.27204387e+00 (|T^5| = 6.35304410e+01) ==> Suspected discontinuity encountered at r=1.28204387e+00 (|T^5| = 4.33676535e+01) ==> Suspected discontinuity encountered at r=1.29204387e+00 (|T^5| = 1.13670313e+01) ==> Suspected discontinuity encountered at r=1.36204387e+00 (|T^5| = 5.54124298e+01) ==> Suspected discontinuity encountered at r=1.37204387e+00 (|T^5| = 2.78757949e+02) ==> Suspected discontinuity encountered at r=1.38204387e+00 (|T^5| = 5.62744602e+02) ==> Suspected discontinuity encountered at r=1.39204387e+00 (|T^5| = 5.68373247e+02) ==> Suspected discontinuity encountered at r=1.40204387e+00 (|T^5| = 2.87201933e+02) ==> Suspected discontinuity encountered at r=1.41204387e+00 (|T^5| = 5.81879122e+01) ==> Suspected discontinuity encountered at r=1.57204387e+00 (|T^5| = 5.48936808e+00) ==> Suspected discontinuity encountered at r=1.58204387e+00 (|T^5| = 2.09213404e+01) ==> Suspected discontinuity encountered at r=1.59204387e+00 (|T^5| = 3.08335506e+01) ==> Suspected discontinuity encountered at r=1.60204387e+00 (|T^5| = 1.98841014e+01) ==> Suspected discontinuity encountered at r=1.61204387e+00 (|T^5| = 4.52695163e+00) ----------------------------------------------------------------------------------------------------- DIMER W--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39136809e+00 -3.99016212e+00 32 64 none Cutoff separation: 7.82561853e+00 -1.23850560e-06 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.23850560e-06 ** NO ** 1st-Deriv 7.11830783e-06 ** NO ** 2nd-Deriv -4.20546575e-05 ** NO ** 3rd-Deriv 2.55256030e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19568,7.82562] at 663 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-WZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-WZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-WZr.dat") ==> Suspected discontinuity encountered at r=1.39568405e+00 (|T^5| = 1.08218176e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-WZr.dat") ==> Suspected discontinuity encountered at r=1.22568405e+00 (|T^5| = 1.28254057e+00) ==> Suspected discontinuity encountered at r=1.23568405e+00 (|T^5| = 1.64097730e+00) ==> Suspected discontinuity encountered at r=1.24568405e+00 (|T^5| = 1.72717723e+00) ==> Suspected discontinuity encountered at r=1.25568405e+00 (|T^5| = 1.57377773e+00) ==> Suspected discontinuity encountered at r=1.26568405e+00 (|T^5| = 1.25322335e+00) ==> Suspected discontinuity encountered at r=1.31568405e+00 (|T^5| = 1.28483822e+01) ==> Suspected discontinuity encountered at r=1.32568405e+00 (|T^5| = 5.26513751e+01) ==> Suspected discontinuity encountered at r=1.33568405e+00 (|T^5| = 8.06494471e+01) ==> Suspected discontinuity encountered at r=1.34568405e+00 (|T^5| = 5.48131589e+01) ==> Suspected discontinuity encountered at r=1.35568405e+00 (|T^5| = 1.38005193e+01) ==> Suspected discontinuity encountered at r=1.37568405e+00 (|T^5| = 5.65122327e+00) ==> Suspected discontinuity encountered at r=1.38568405e+00 (|T^5| = 2.37454617e+01) ==> Suspected discontinuity encountered at r=1.39568405e+00 (|T^5| = 3.68398583e+01) ==> Suspected discontinuity encountered at r=1.40568405e+00 (|T^5| = 2.56729892e+01) ==> Suspected discontinuity encountered at r=1.41568405e+00 (|T^5| = 7.35187956e+00) ==> Suspected discontinuity encountered at r=1.42568405e+00 (|T^5| = 1.10155291e+00) ==> Suspected discontinuity encountered at r=1.43568405e+00 (|T^5| = 1.16865413e+00) ==> Suspected discontinuity encountered at r=1.44568405e+00 (|T^5| = 1.07967882e+00) ==> Suspected discontinuity encountered at r=1.50568405e+00 (|T^5| = 1.18028922e+00) ==> Suspected discontinuity encountered at r=1.51568405e+00 (|T^5| = 1.45082623e+00) ==> Suspected discontinuity encountered at r=1.52568405e+00 (|T^5| = 1.54797870e+00) ==> Suspected discontinuity encountered at r=1.53568405e+00 (|T^5| = 1.44437611e+00) ==> Suspected discontinuity encountered at r=1.54568405e+00 (|T^5| = 6.95449072e+01) ==> Suspected discontinuity encountered at r=1.55568405e+00 (|T^5| = 3.30573825e+02) ==> Suspected discontinuity encountered at r=1.56568405e+00 (|T^5| = 6.34452036e+02) ==> Suspected discontinuity encountered at r=1.57568405e+00 (|T^5| = 6.07128852e+02) ==> Suspected discontinuity encountered at r=1.58568405e+00 (|T^5| = 2.88816060e+02) ==> Suspected discontinuity encountered at r=1.59568405e+00 (|T^5| = 5.37528960e+01) ==> Suspected discontinuity encountered at r=1.60568405e+00 (|T^5| = 1.48840262e+00) ==> Suspected discontinuity encountered at r=1.61568405e+00 (|T^5| = 1.61501124e+00) ==> Suspected discontinuity encountered at r=1.62568405e+00 (|T^5| = 1.53068794e+00) ==> Suspected discontinuity encountered at r=1.63568405e+00 (|T^5| = 1.25657993e+00) ==> Suspected discontinuity encountered at r=1.68568405e+00 (|T^5| = 1.04307249e+00) ==> Suspected discontinuity encountered at r=1.69568405e+00 (|T^5| = 1.35710864e+00) ==> Suspected discontinuity encountered at r=1.70568405e+00 (|T^5| = 1.50503595e+00) ==> Suspected discontinuity encountered at r=1.71568405e+00 (|T^5| = 1.45770465e+00) ==> Suspected discontinuity encountered at r=1.72568405e+00 (|T^5| = 1.22753722e+00) ==> Suspected discontinuity encountered at r=1.78568405e+00 (|T^5| = 1.15763884e+00) ==> Suspected discontinuity encountered at r=1.79568405e+00 (|T^5| = 1.31540842e+00) ==> Suspected discontinuity encountered at r=1.80568405e+00 (|T^5| = 1.30143620e+00) ==> Suspected discontinuity encountered at r=1.81568405e+00 (|T^5| = 1.12337972e+00) ==> Suspected discontinuity encountered at r=1.88568405e+00 (|T^5| = 1.09874223e+00) ==> Suspected discontinuity encountered at r=1.89568405e+00 (|T^5| = 1.11370098e+00) ==> Suspected discontinuity encountered at r=3.79568405e+00 (|T^5| = 2.73707512e+00) ==> Suspected discontinuity encountered at r=3.80568405e+00 (|T^5| = 5.47048079e+00) ==> Suspected discontinuity encountered at r=3.81568405e+00 (|T^5| = 5.57772633e+00) ==> Suspected discontinuity encountered at r=3.82568405e+00 (|T^5| = 2.93235483e+00) ===================================================================================================== 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.