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!!!!!  VERIFICATION CHECK: vc-dimer-continuity-c1  !!!!!
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Description: Determines whether a model has a continuous energy and first
             derivative, i.e. belongs to the C^1 continuity class, for all
             possible dimers. For a model supporting N species, there are N +
             N!/(2(N-2)! distinct dimers for all possible species combinations.
             (For example if N=3, there are 3+3!/2=6 dimers.  If the species are
             A,B,C, the 6 dimers are AA, BB, CC, AB, AC, BC.) For each dimer,
             the equilibrium separation and cutoff are determined. The
             continuity across the cutoff is assessed.  Then an analysis is
             performed to detect any discontinuities from half the equilibrium
             distance to the cutoff. Although the verification check only
             requires C^1 continuity to pass, continuity up to 3rd order is
             checked and reported.

Author: Ellad Tadmor

-----------------------------------------------------------------------------------------------------
Results for KIM Model      : MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000
Supported species          : Pd V Y

-----------------------------------------------------------------------------------------------------
DIMER Pd--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.33762922e+00   -3.71183107e+00          32          65    none
Cutoff separation:           6.00000000e+00   -9.10325417e-16          27          29    none

C u t o f f  S m o o t h n e s s

                       value   continuous
Energy       -9.10325417e-16          yes
1st-Deriv     1.00009734e-01     ** NO **
2nd-Deriv    -3.35989788e-01     ** NO **
3rd-Deriv     4.01150446e-01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.16881,6.00000] at 484 points (Delta r = 0.01000)

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")
==> Suspected discontinuity encountered at r=5.96881461e+00 (|T^5| = 4.76096666e+00)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPd.dat")
==> Suspected discontinuity encountered at r=1.18881461e+00 (|T^5| = 1.21709093e+02)
==> Suspected discontinuity encountered at r=1.19881461e+00 (|T^5| = 1.26834023e+02)
==> Suspected discontinuity encountered at r=1.20881461e+00 (|T^5| = 1.29688566e+02)
==> Suspected discontinuity encountered at r=1.21881461e+00 (|T^5| = 1.30475277e+02)
==> Suspected discontinuity encountered at r=1.22881461e+00 (|T^5| = 1.29570149e+02)
==> Suspected discontinuity encountered at r=1.23881461e+00 (|T^5| = 1.27376751e+02)
==> Suspected discontinuity encountered at r=1.24881461e+00 (|T^5| = 1.24325005e+02)
==> Suspected discontinuity encountered at r=1.25881461e+00 (|T^5| = 1.20785362e+02)
==> Suspected discontinuity encountered at r=1.26881461e+00 (|T^5| = 1.17054980e+02)
==> Suspected discontinuity encountered at r=1.27881461e+00 (|T^5| = 1.13302573e+02)
==> Suspected discontinuity encountered at r=1.28881461e+00 (|T^5| = 1.09504316e+02)
==> Suspected discontinuity encountered at r=1.29881461e+00 (|T^5| = 1.05519619e+02)
==> Suspected discontinuity encountered at r=1.30881461e+00 (|T^5| = 1.01155148e+02)
==> Suspected discontinuity encountered at r=1.31881461e+00 (|T^5| = 9.62094089e+01)
==> Suspected discontinuity encountered at r=1.32881461e+00 (|T^5| = 9.05291879e+01)
==> Suspected discontinuity encountered at r=1.33881461e+00 (|T^5| = 8.40094000e+01)
==> Suspected discontinuity encountered at r=1.34881461e+00 (|T^5| = 7.66691503e+01)
==> Suspected discontinuity encountered at r=1.35881461e+00 (|T^5| = 6.86463409e+01)
==> Suspected discontinuity encountered at r=1.36881461e+00 (|T^5| = 6.01019195e+01)
==> Suspected discontinuity encountered at r=1.37881461e+00 (|T^5| = 5.12292119e+01)
==> Suspected discontinuity encountered at r=1.38881461e+00 (|T^5| = 4.22040964e+01)
==> Suspected discontinuity encountered at r=1.39881461e+00 (|T^5| = 3.31768332e+01)
==> Suspected discontinuity encountered at r=1.40881461e+00 (|T^5| = 2.42771446e+01)
==> Suspected discontinuity encountered at r=1.41881461e+00 (|T^5| = 1.56224809e+01)
==> Suspected discontinuity encountered at r=1.42881461e+00 (|T^5| = 7.31994270e+00)
==> Suspected discontinuity encountered at r=1.44881461e+00 (|T^5| = 7.88393399e+00)
==> Suspected discontinuity encountered at r=1.45881461e+00 (|T^5| = 1.46502113e+01)
==> Suspected discontinuity encountered at r=1.46881461e+00 (|T^5| = 2.07832487e+01)
==> Suspected discontinuity encountered at r=1.47881461e+00 (|T^5| = 2.62353188e+01)
==> Suspected discontinuity encountered at r=1.48881461e+00 (|T^5| = 3.09708256e+01)
==> Suspected discontinuity encountered at r=1.49881461e+00 (|T^5| = 3.49657219e+01)
==> Suspected discontinuity encountered at r=1.50881461e+00 (|T^5| = 3.82008151e+01)
==> Suspected discontinuity encountered at r=1.51881461e+00 (|T^5| = 4.06598994e+01)
==> Suspected discontinuity encountered at r=1.52881461e+00 (|T^5| = 4.23398640e+01)
==> Suspected discontinuity encountered at r=1.53881461e+00 (|T^5| = 4.32538905e+01)
==> Suspected discontinuity encountered at r=1.54881461e+00 (|T^5| = 4.34753587e+01)
==> Suspected discontinuity encountered at r=1.55881461e+00 (|T^5| = 4.31323741e+01)
==> Suspected discontinuity encountered at r=1.56881461e+00 (|T^5| = 4.23571923e+01)
==> Suspected discontinuity encountered at r=1.57881461e+00 (|T^5| = 4.12917989e+01)
==> Suspected discontinuity encountered at r=1.58881461e+00 (|T^5| = 4.00636606e+01)
==> Suspected discontinuity encountered at r=1.59881461e+00 (|T^5| = 3.87772155e+01)
==> Suspected discontinuity encountered at r=1.60881461e+00 (|T^5| = 3.74890148e+01)
==> Suspected discontinuity encountered at r=1.61881461e+00 (|T^5| = 3.61875213e+01)
==> Suspected discontinuity encountered at r=1.62881461e+00 (|T^5| = 3.48256578e+01)
==> Suspected discontinuity encountered at r=1.63881461e+00 (|T^5| = 3.33438140e+01)
==> Suspected discontinuity encountered at r=1.64881461e+00 (|T^5| = 3.16790778e+01)
==> Suspected discontinuity encountered at r=1.65881461e+00 (|T^5| = 2.97797296e+01)
==> Suspected discontinuity encountered at r=1.66881461e+00 (|T^5| = 2.76083654e+01)
==> Suspected discontinuity encountered at r=1.67881461e+00 (|T^5| = 2.51716237e+01)
==> Suspected discontinuity encountered at r=1.68881461e+00 (|T^5| = 2.25178650e+01)
==> Suspected discontinuity encountered at r=1.69881461e+00 (|T^5| = 1.97011493e+01)
==> Suspected discontinuity encountered at r=1.70881461e+00 (|T^5| = 1.67831940e+01)
==> Suspected discontinuity encountered at r=1.71881461e+00 (|T^5| = 1.38205701e+01)
==> Suspected discontinuity encountered at r=1.72881461e+00 (|T^5| = 1.08641219e+01)
==> Suspected discontinuity encountered at r=1.73881461e+00 (|T^5| = 7.95769392e+00)
==> Suspected discontinuity encountered at r=1.74881461e+00 (|T^5| = 5.13832692e+00)
==> Suspected discontinuity encountered at r=1.75881461e+00 (|T^5| = 2.43900724e+00)
==> Suspected discontinuity encountered at r=1.77881461e+00 (|T^5| = 2.48563509e+00)
==> Suspected discontinuity encountered at r=1.78881461e+00 (|T^5| = 4.66666671e+00)
==> Suspected discontinuity encountered at r=1.79881461e+00 (|T^5| = 6.63799033e+00)
==> Suspected discontinuity encountered at r=1.80881461e+00 (|T^5| = 8.38551912e+00)
==> Suspected discontinuity encountered at r=1.81881461e+00 (|T^5| = 9.89741344e+00)
==> Suspected discontinuity encountered at r=1.82881461e+00 (|T^5| = 1.11659589e+01)
==> Suspected discontinuity encountered at r=1.83881461e+00 (|T^5| = 1.21870689e+01)
==> Suspected discontinuity encountered at r=1.84881461e+00 (|T^5| = 1.29582803e+01)
==> Suspected discontinuity encountered at r=1.85881461e+00 (|T^5| = 1.34793853e+01)
==> Suspected discontinuity encountered at r=1.86881461e+00 (|T^5| = 1.37537351e+01)
==> Suspected discontinuity encountered at r=1.87881461e+00 (|T^5| = 1.38048732e+01)
==> Suspected discontinuity encountered at r=1.88881461e+00 (|T^5| = 1.36755791e+01)
==> Suspected discontinuity encountered at r=1.89881461e+00 (|T^5| = 1.34096762e+01)
==> Suspected discontinuity encountered at r=1.90881461e+00 (|T^5| = 1.30522851e+01)
==> Suspected discontinuity encountered at r=1.91881461e+00 (|T^5| = 1.26431674e+01)
==> Suspected discontinuity encountered at r=1.92881461e+00 (|T^5| = 1.22158158e+01)
==> Suspected discontinuity encountered at r=1.93881461e+00 (|T^5| = 1.17894830e+01)
==> Suspected discontinuity encountered at r=1.94881461e+00 (|T^5| = 1.13612230e+01)
==> Suspected discontinuity encountered at r=1.95881461e+00 (|T^5| = 1.09158120e+01)
==> Suspected discontinuity encountered at r=1.96881461e+00 (|T^5| = 1.04342762e+01)
==> Suspected discontinuity encountered at r=1.97881461e+00 (|T^5| = 9.89767883e+00)
==> Suspected discontinuity encountered at r=1.98881461e+00 (|T^5| = 9.29059909e+00)
==> Suspected discontinuity encountered at r=1.99881461e+00 (|T^5| = 8.60122484e+00)
==> Suspected discontinuity encountered at r=2.00881461e+00 (|T^5| = 7.83127229e+00)
==> Suspected discontinuity encountered at r=2.01881461e+00 (|T^5| = 6.99621643e+00)
==> Suspected discontinuity encountered at r=2.02881461e+00 (|T^5| = 6.11367648e+00)
==> Suspected discontinuity encountered at r=2.03881461e+00 (|T^5| = 5.20316671e+00)
==> Suspected discontinuity encountered at r=2.04881461e+00 (|T^5| = 4.28195608e+00)
==> Suspected discontinuity encountered at r=2.05881461e+00 (|T^5| = 3.36562229e+00)
==> Suspected discontinuity encountered at r=2.06881461e+00 (|T^5| = 2.46801585e+00)
==> Suspected discontinuity encountered at r=2.07881461e+00 (|T^5| = 1.60079593e+00)
==> Suspected discontinuity encountered at r=2.11881461e+00 (|T^5| = 1.38868466e+00)
==> Suspected discontinuity encountered at r=2.12881461e+00 (|T^5| = 1.98308332e+00)
==> Suspected discontinuity encountered at r=2.13881461e+00 (|T^5| = 2.50736001e+00)
==> Suspected discontinuity encountered at r=2.14881461e+00 (|T^5| = 2.95873655e+00)
==> Suspected discontinuity encountered at r=2.15881461e+00 (|T^5| = 3.33525924e+00)
==> Suspected discontinuity encountered at r=2.16881461e+00 (|T^5| = 3.63581846e+00)
==> Suspected discontinuity encountered at r=2.17881461e+00 (|T^5| = 3.86006218e+00)
==> Suspected discontinuity encountered at r=2.18881461e+00 (|T^5| = 4.00859861e+00)
==> Suspected discontinuity encountered at r=2.19881461e+00 (|T^5| = 4.08289503e+00)
==> Suspected discontinuity encountered at r=2.20881461e+00 (|T^5| = 4.09011488e+00)
==> Suspected discontinuity encountered at r=2.21881461e+00 (|T^5| = 4.04312627e+00)
==> Suspected discontinuity encountered at r=2.22881461e+00 (|T^5| = 3.95533636e+00)
==> Suspected discontinuity encountered at r=2.23881461e+00 (|T^5| = 3.84053359e+00)
==> Suspected discontinuity encountered at r=2.24881461e+00 (|T^5| = 3.71066240e+00)
==> Suspected discontinuity encountered at r=2.25881461e+00 (|T^5| = 3.57567213e+00)
==> Suspected discontinuity encountered at r=2.26881461e+00 (|T^5| = 3.44145892e+00)
==> Suspected discontinuity encountered at r=2.27881461e+00 (|T^5| = 3.30747900e+00)
==> Suspected discontinuity encountered at r=2.28881461e+00 (|T^5| = 3.16951926e+00)
==> Suspected discontinuity encountered at r=2.29881461e+00 (|T^5| = 3.02209474e+00)
==> Suspected discontinuity encountered at r=2.30881461e+00 (|T^5| = 2.85972732e+00)
==> Suspected discontinuity encountered at r=2.31881461e+00 (|T^5| = 2.67805950e+00)
==> Suspected discontinuity encountered at r=2.32881461e+00 (|T^5| = 2.47385396e+00)
==> Suspected discontinuity encountered at r=2.33881461e+00 (|T^5| = 2.24770450e+00)
==> Suspected discontinuity encountered at r=2.34881461e+00 (|T^5| = 2.00406499e+00)
==> Suspected discontinuity encountered at r=2.35881461e+00 (|T^5| = 1.74804103e+00)
==> Suspected discontinuity encountered at r=2.36881461e+00 (|T^5| = 1.48539870e+00)
==> Suspected discontinuity encountered at r=2.37881461e+00 (|T^5| = 1.22122832e+00)
==> Suspected discontinuity encountered at r=2.50881461e+00 (|T^5| = 1.03126437e+00)
==> Suspected discontinuity encountered at r=2.51881461e+00 (|T^5| = 1.06784428e+00)
==> Suspected discontinuity encountered at r=2.52881461e+00 (|T^5| = 1.08413252e+00)
==> Suspected discontinuity encountered at r=2.53881461e+00 (|T^5| = 1.08225142e+00)
==> Suspected discontinuity encountered at r=2.54881461e+00 (|T^5| = 1.06583971e+00)
==> Suspected discontinuity encountered at r=2.55881461e+00 (|T^5| = 1.03852626e+00)
==> Suspected discontinuity encountered at r=2.56881461e+00 (|T^5| = 1.00400092e+00)
==> Suspected discontinuity encountered at r=5.87881461e+00 (|T^5| = 1.65081407e+01)
==> Suspected discontinuity encountered at r=5.88881461e+00 (|T^5| = 4.89313917e+01)
==> Suspected discontinuity encountered at r=5.89881461e+00 (|T^5| = 4.48880772e+01)
==> Suspected discontinuity encountered at r=5.90881461e+00 (|T^5| = 1.21447320e+01)
==> Suspected discontinuity encountered at r=5.91881461e+00 (|T^5| = 3.47586810e+00)
==> Suspected discontinuity encountered at r=5.92881461e+00 (|T^5| = 1.88094016e+00)
==> Suspected discontinuity encountered at r=5.93881461e+00 (|T^5| = 4.32854566e+00)
==> Suspected discontinuity encountered at r=5.94881461e+00 (|T^5| = 1.33115150e+01)
==> Suspected discontinuity encountered at r=5.95881461e+00 (|T^5| = 6.55282015e+01)
==> Suspected discontinuity encountered at r=5.96881461e+00 (|T^5| = 8.58362801e+02)

-----------------------------------------------------------------------------------------------------
DIMER V--V
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      1.70879105e+00   -5.22394538e+00          30          60    none
Cutoff separation:           6.00000000e+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     2.10488288e-01     ** NO **
2nd-Deriv    -1.71712870e+00     ** NO **
3rd-Deriv     8.35659866e-01     ** NO **

C o n t i n u i t y

Checking continuity for r = [0.85440,6.00000] at 515 points (Delta r = 0.01000)

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-VV.dat")
... No discontinuities found.

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-VV.dat")
... No discontinuities found.

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-VV.dat")
==> Suspected discontinuity encountered at r=5.96439552e+00 (|T^5| = 1.44112393e+00)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-VV.dat")
==> Suspected discontinuity encountered at r=5.87439552e+00 (|T^5| = 1.17904126e+01)
==> Suspected discontinuity encountered at r=5.88439552e+00 (|T^5| = 2.18923848e+01)
==> Suspected discontinuity encountered at r=5.89439552e+00 (|T^5| = 8.07070119e+00)
==> Suspected discontinuity encountered at r=5.90439552e+00 (|T^5| = 3.15056523e+01)
==> Suspected discontinuity encountered at r=5.91439552e+00 (|T^5| = 1.71697520e+01)
==> Suspected discontinuity encountered at r=5.92439552e+00 (|T^5| = 1.95872669e+00)
==> Suspected discontinuity encountered at r=5.93439552e+00 (|T^5| = 3.64161553e+00)
==> Suspected discontinuity encountered at r=5.94439552e+00 (|T^5| = 9.42954174e+00)
==> Suspected discontinuity encountered at r=5.95439552e+00 (|T^5| = 3.54591746e+01)
==> Suspected discontinuity encountered at r=5.96439552e+00 (|T^5| = 3.11883378e+02)

-----------------------------------------------------------------------------------------------------
DIMER Y--Y
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      3.09723197e+00   -3.36193071e+00          34          68    none
Cutoff separation:           5.99999999e+00   -6.58522304e-13          25          27    none

C u t o f f  S m o o t h n e s s

                       value   continuous
Energy       -6.58522304e-13          yes
1st-Deriv     7.49584056e-01     ** NO **
2nd-Deriv     8.85897657e+02     ** NO **
3rd-Deriv     1.60828193e+04     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.54862,6.00000] at 446 points (Delta r = 0.01000)

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-YY.dat")
... No discontinuities found.

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-YY.dat")
==> Suspected discontinuity encountered at r=5.96861599e+00 (|T^5| = 2.06073355e+00)

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-YY.dat")
==> Suspected discontinuity encountered at r=5.87861599e+00 (|T^5| = 2.06072182e+00)
==> Suspected discontinuity encountered at r=5.89861599e+00 (|T^5| = 4.69226704e+00)
==> Suspected discontinuity encountered at r=5.90861599e+00 (|T^5| = 3.36148845e+00)
==> Suspected discontinuity encountered at r=5.93861599e+00 (|T^5| = 3.68216647e+00)
==> Suspected discontinuity encountered at r=5.94861599e+00 (|T^5| = 1.27154539e+01)
==> Suspected discontinuity encountered at r=5.95861599e+00 (|T^5| = 5.04793305e+01)
==> Suspected discontinuity encountered at r=5.96861599e+00 (|T^5| = 5.35525812e+02)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-YY.dat")
==> Suspected discontinuity encountered at r=5.87861599e+00 (|T^5| = 4.75558959e+02)
==> Suspected discontinuity encountered at r=5.88861599e+00 (|T^5| = 1.36247836e+03)
==> Suspected discontinuity encountered at r=5.89861599e+00 (|T^5| = 1.22273062e+03)
==> Suspected discontinuity encountered at r=5.90861599e+00 (|T^5| = 2.62238223e+02)
==> Suspected discontinuity encountered at r=5.91861599e+00 (|T^5| = 1.13670334e+02)
==> Suspected discontinuity encountered at r=5.92861599e+00 (|T^5| = 1.41303434e+02)
==> Suspected discontinuity encountered at r=5.93861599e+00 (|T^5| = 4.63048680e+02)
==> Suspected discontinuity encountered at r=5.94861599e+00 (|T^5| = 1.60378272e+03)
==> Suspected discontinuity encountered at r=5.95861599e+00 (|T^5| = 8.01930056e+03)
==> Suspected discontinuity encountered at r=5.96861599e+00 (|T^5| = 2.82951757e+05)

-----------------------------------------------------------------------------------------------------
DIMER Pd--V
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.33336836e+00   -3.94952022e+00          32          64    none
Cutoff separation:           5.99999999e+00   -1.14048083e-14          27          29    none

C u t o f f  S m o o t h n e s s

                       value   continuous
Energy       -1.14048083e-14          yes
1st-Deriv     1.39014109e-01     ** NO **
2nd-Deriv    -4.81363563e-01     ** NO **
3rd-Deriv     4.99338492e-01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.16668,6.00000] at 484 points (Delta r = 0.01000)

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-PdV.dat")
... No discontinuities found.

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdV.dat")
... No discontinuities found.

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdV.dat")
==> Suspected discontinuity encountered at r=5.96668418e+00 (|T^5| = 2.31320777e+00)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdV.dat")
==> Suspected discontinuity encountered at r=1.18668418e+00 (|T^5| = 8.83108372e+01)
==> Suspected discontinuity encountered at r=1.19668418e+00 (|T^5| = 8.43387547e+01)
==> Suspected discontinuity encountered at r=1.20668418e+00 (|T^5| = 7.97541940e+01)
==> Suspected discontinuity encountered at r=1.21668418e+00 (|T^5| = 7.44607855e+01)
==> Suspected discontinuity encountered at r=1.22668418e+00 (|T^5| = 6.84207566e+01)
==> Suspected discontinuity encountered at r=1.23668418e+00 (|T^5| = 6.17014122e+01)
==> Suspected discontinuity encountered at r=1.24668418e+00 (|T^5| = 5.44719120e+01)
==> Suspected discontinuity encountered at r=1.25668418e+00 (|T^5| = 4.68897472e+01)
==> Suspected discontinuity encountered at r=1.26668418e+00 (|T^5| = 3.91011185e+01)
==> Suspected discontinuity encountered at r=1.27668418e+00 (|T^5| = 3.12403623e+01)
==> Suspected discontinuity encountered at r=1.28668418e+00 (|T^5| = 2.34330856e+01)
==> Suspected discontinuity encountered at r=1.29668418e+00 (|T^5| = 1.57914585e+01)
==> Suspected discontinuity encountered at r=1.30668418e+00 (|T^5| = 8.40915465e+00)
==> Suspected discontinuity encountered at r=1.31668418e+00 (|T^5| = 1.36579140e+00)
==> Suspected discontinuity encountered at r=1.32668418e+00 (|T^5| = 5.26680983e+00)
==> Suspected discontinuity encountered at r=1.33668418e+00 (|T^5| = 1.14234756e+01)
==> Suspected discontinuity encountered at r=1.34668418e+00 (|T^5| = 1.70499939e+01)
==> Suspected discontinuity encountered at r=1.35668418e+00 (|T^5| = 2.21040344e+01)
==> Suspected discontinuity encountered at r=1.36668418e+00 (|T^5| = 2.65507009e+01)
==> Suspected discontinuity encountered at r=1.37668418e+00 (|T^5| = 3.03571484e+01)
==> Suspected discontinuity encountered at r=1.38668418e+00 (|T^5| = 3.34970732e+01)
==> Suspected discontinuity encountered at r=1.39668418e+00 (|T^5| = 3.59548618e+01)
==> Suspected discontinuity encountered at r=1.40668418e+00 (|T^5| = 3.77216160e+01)
==> Suspected discontinuity encountered at r=1.41668418e+00 (|T^5| = 3.88108328e+01)
==> Suspected discontinuity encountered at r=1.42668418e+00 (|T^5| = 3.92585025e+01)
==> Suspected discontinuity encountered at r=1.43668418e+00 (|T^5| = 3.91490375e+01)
==> Suspected discontinuity encountered at r=1.44668418e+00 (|T^5| = 3.86181034e+01)
==> Suspected discontinuity encountered at r=1.45668418e+00 (|T^5| = 3.77937000e+01)
==> Suspected discontinuity encountered at r=1.46668418e+00 (|T^5| = 3.67917895e+01)
==> Suspected discontinuity encountered at r=1.47668418e+00 (|T^5| = 3.57042971e+01)
==> Suspected discontinuity encountered at r=1.48668418e+00 (|T^5| = 3.45924574e+01)
==> Suspected discontinuity encountered at r=1.49668418e+00 (|T^5| = 3.34762712e+01)
==> Suspected discontinuity encountered at r=1.50668418e+00 (|T^5| = 3.23196512e+01)
==> Suspected discontinuity encountered at r=1.51668418e+00 (|T^5| = 3.10600081e+01)
==> Suspected discontinuity encountered at r=1.52668418e+00 (|T^5| = 2.96380185e+01)
==> Suspected discontinuity encountered at r=1.53668418e+00 (|T^5| = 2.80021797e+01)
==> Suspected discontinuity encountered at r=1.54668418e+00 (|T^5| = 2.61221705e+01)
==> Suspected discontinuity encountered at r=1.55668418e+00 (|T^5| = 2.39868280e+01)
==> Suspected discontinuity encountered at r=1.56668418e+00 (|T^5| = 2.16180387e+01)
==> Suspected discontinuity encountered at r=1.57668418e+00 (|T^5| = 1.90732766e+01)
==> Suspected discontinuity encountered at r=1.58668418e+00 (|T^5| = 1.64089631e+01)
==> Suspected discontinuity encountered at r=1.59668418e+00 (|T^5| = 1.36787918e+01)
==> Suspected discontinuity encountered at r=1.60668418e+00 (|T^5| = 1.09295020e+01)
==> Suspected discontinuity encountered at r=1.61668418e+00 (|T^5| = 8.20263855e+00)
==> Suspected discontinuity encountered at r=1.62668418e+00 (|T^5| = 5.53693844e+00)
==> Suspected discontinuity encountered at r=1.63668418e+00 (|T^5| = 2.96659688e+00)
==> Suspected discontinuity encountered at r=1.65668418e+00 (|T^5| = 1.78083974e+00)
==> Suspected discontinuity encountered at r=1.66668418e+00 (|T^5| = 3.91326862e+00)
==> Suspected discontinuity encountered at r=1.67668418e+00 (|T^5| = 5.85833190e+00)
==> Suspected discontinuity encountered at r=1.68668418e+00 (|T^5| = 7.60023953e+00)
==> Suspected discontinuity encountered at r=1.69668418e+00 (|T^5| = 9.12788290e+00)
==> Suspected discontinuity encountered at r=1.70668418e+00 (|T^5| = 1.04326986e+01)
==> Suspected discontinuity encountered at r=1.71668418e+00 (|T^5| = 1.15068011e+01)
==> Suspected discontinuity encountered at r=1.72668418e+00 (|T^5| = 1.23436647e+01)
==> Suspected discontinuity encountered at r=1.73668418e+00 (|T^5| = 1.29397899e+01)
==> Suspected discontinuity encountered at r=1.74668418e+00 (|T^5| = 1.33013173e+01)
==> Suspected discontinuity encountered at r=1.75668418e+00 (|T^5| = 1.34423321e+01)
==> Suspected discontinuity encountered at r=1.76668418e+00 (|T^5| = 1.33921175e+01)
==> Suspected discontinuity encountered at r=1.77668418e+00 (|T^5| = 1.31964577e+01)
==> Suspected discontinuity encountered at r=1.78668418e+00 (|T^5| = 1.28993026e+01)
==> Suspected discontinuity encountered at r=1.79668418e+00 (|T^5| = 1.25418743e+01)
==> Suspected discontinuity encountered at r=1.80668418e+00 (|T^5| = 1.21566908e+01)
==> Suspected discontinuity encountered at r=1.81668418e+00 (|T^5| = 1.17642753e+01)
==> Suspected discontinuity encountered at r=1.82668418e+00 (|T^5| = 1.13708973e+01)
==> Suspected discontinuity encountered at r=1.83668418e+00 (|T^5| = 1.09648092e+01)
==> Suspected discontinuity encountered at r=1.84668418e+00 (|T^5| = 1.05257515e+01)
==> Suspected discontinuity encountered at r=1.85668418e+00 (|T^5| = 1.00336603e+01)
==> Suspected discontinuity encountered at r=1.86668418e+00 (|T^5| = 9.47041499e+00)
==> Suspected discontinuity encountered at r=1.87668418e+00 (|T^5| = 8.82574272e+00)
==> Suspected discontinuity encountered at r=1.88668418e+00 (|T^5| = 8.09659484e+00)
==> Suspected discontinuity encountered at r=1.89668418e+00 (|T^5| = 7.29076048e+00)
==> Suspected discontinuity encountered at r=1.90668418e+00 (|T^5| = 6.42738935e+00)
==> Suspected discontinuity encountered at r=1.91668418e+00 (|T^5| = 5.52535993e+00)
==> Suspected discontinuity encountered at r=1.92668418e+00 (|T^5| = 4.60323053e+00)
==> Suspected discontinuity encountered at r=1.93668418e+00 (|T^5| = 3.67740615e+00)
==> Suspected discontinuity encountered at r=1.94668418e+00 (|T^5| = 2.76174551e+00)
==> Suspected discontinuity encountered at r=1.95668418e+00 (|T^5| = 1.86846330e+00)
==> Suspected discontinuity encountered at r=1.96668418e+00 (|T^5| = 1.00868705e+00)
==> Suspected discontinuity encountered at r=1.99668418e+00 (|T^5| = 1.27959005e+00)
==> Suspected discontinuity encountered at r=2.00668418e+00 (|T^5| = 1.92272235e+00)
==> Suspected discontinuity encountered at r=2.01668418e+00 (|T^5| = 2.49709945e+00)
==> Suspected discontinuity encountered at r=2.02668418e+00 (|T^5| = 2.99890947e+00)
==> Suspected discontinuity encountered at r=2.03668418e+00 (|T^5| = 3.42546257e+00)
==> Suspected discontinuity encountered at r=2.04668418e+00 (|T^5| = 3.77487513e+00)
==> Suspected discontinuity encountered at r=2.05668418e+00 (|T^5| = 4.04564389e+00)
==> Suspected discontinuity encountered at r=2.06668418e+00 (|T^5| = 4.23670095e+00)
==> Suspected discontinuity encountered at r=2.07668418e+00 (|T^5| = 4.35000223e+00)
==> Suspected discontinuity encountered at r=2.08668418e+00 (|T^5| = 4.39041670e+00)
==> Suspected discontinuity encountered at r=2.09668418e+00 (|T^5| = 4.36807942e+00)
==> Suspected discontinuity encountered at r=2.10668418e+00 (|T^5| = 4.29815462e+00)
==> Suspected discontinuity encountered at r=2.11668418e+00 (|T^5| = 4.19495781e+00)
==> Suspected discontinuity encountered at r=2.12668418e+00 (|T^5| = 4.07193476e+00)
==> Suspected discontinuity encountered at r=2.13668418e+00 (|T^5| = 3.94007588e+00)
==> Suspected discontinuity encountered at r=2.14668418e+00 (|T^5| = 3.80625954e+00)
==> Suspected discontinuity encountered at r=2.15668418e+00 (|T^5| = 3.67263010e+00)
==> Suspected discontinuity encountered at r=2.16668418e+00 (|T^5| = 3.53529371e+00)
==> Suspected discontinuity encountered at r=2.17668418e+00 (|T^5| = 3.38798343e+00)
==> Suspected discontinuity encountered at r=2.18668418e+00 (|T^5| = 3.22441803e+00)
==> Suspected discontinuity encountered at r=2.19668418e+00 (|T^5| = 3.03895257e+00)
==> Suspected discontinuity encountered at r=2.20668418e+00 (|T^5| = 2.82805635e+00)
==> Suspected discontinuity encountered at r=2.21668418e+00 (|T^5| = 2.59075402e+00)
==> Suspected discontinuity encountered at r=2.22668418e+00 (|T^5| = 2.32970554e+00)
==> Suspected discontinuity encountered at r=2.23668418e+00 (|T^5| = 2.05135883e+00)
==> Suspected discontinuity encountered at r=2.24668418e+00 (|T^5| = 1.76174120e+00)
==> Suspected discontinuity encountered at r=2.25668418e+00 (|T^5| = 1.46668808e+00)
==> Suspected discontinuity encountered at r=2.26668418e+00 (|T^5| = 1.17139877e+00)
==> Suspected discontinuity encountered at r=2.36668418e+00 (|T^5| = 1.05163593e+00)
==> Suspected discontinuity encountered at r=2.37668418e+00 (|T^5| = 1.15753351e+00)
==> Suspected discontinuity encountered at r=2.38668418e+00 (|T^5| = 1.23861509e+00)
==> Suspected discontinuity encountered at r=2.39668418e+00 (|T^5| = 1.29491103e+00)
==> Suspected discontinuity encountered at r=2.40668418e+00 (|T^5| = 1.32708054e+00)
==> Suspected discontinuity encountered at r=2.41668418e+00 (|T^5| = 1.33677946e+00)
==> Suspected discontinuity encountered at r=2.42668418e+00 (|T^5| = 1.32706638e+00)
==> Suspected discontinuity encountered at r=2.43668418e+00 (|T^5| = 1.30275274e+00)
==> Suspected discontinuity encountered at r=2.44668418e+00 (|T^5| = 1.26830072e+00)
==> Suspected discontinuity encountered at r=2.45668418e+00 (|T^5| = 1.22789661e+00)
==> Suspected discontinuity encountered at r=2.46668418e+00 (|T^5| = 1.18487307e+00)
==> Suspected discontinuity encountered at r=2.47668418e+00 (|T^5| = 1.14136996e+00)
==> Suspected discontinuity encountered at r=2.48668418e+00 (|T^5| = 1.09820184e+00)
==> Suspected discontinuity encountered at r=2.49668418e+00 (|T^5| = 1.05424435e+00)
==> Suspected discontinuity encountered at r=2.50668418e+00 (|T^5| = 1.00766784e+00)
==> Suspected discontinuity encountered at r=5.87668418e+00 (|T^5| = 1.35522102e+01)
==> Suspected discontinuity encountered at r=5.88668418e+00 (|T^5| = 3.54093695e+01)
==> Suspected discontinuity encountered at r=5.89668418e+00 (|T^5| = 2.22808588e+01)
==> Suspected discontinuity encountered at r=5.90668418e+00 (|T^5| = 4.68982853e+00)
==> Suspected discontinuity encountered at r=5.91668418e+00 (|T^5| = 8.17687577e+00)
==> Suspected discontinuity encountered at r=5.92668418e+00 (|T^5| = 1.76822898e+00)
==> Suspected discontinuity encountered at r=5.93668418e+00 (|T^5| = 3.84859354e+00)
==> Suspected discontinuity encountered at r=5.94668418e+00 (|T^5| = 1.11293135e+01)
==> Suspected discontinuity encountered at r=5.95668418e+00 (|T^5| = 4.78998193e+01)
==> Suspected discontinuity encountered at r=5.96668418e+00 (|T^5| = 6.89909422e+02)

-----------------------------------------------------------------------------------------------------
DIMER Pd--Y
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:     -8.84120464e-03   -4.92236209e+03          34          69    none
Cutoff separation:           6.00000000e+00    0.00000000e+00          20          22    none

WARNING: Equilibrium distance (0.008841204643250408 Angstroms) is smaller than machine epsilon (2.220446049250313e-16).

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     1.04007436e+00     ** NO **
2nd-Deriv    -9.13329838e-01     ** NO **
3rd-Deriv     7.23586745e-01     ** NO **

C o n t i n u i t y

Checking continuity for r = [0.00442,6.00000] at 600 points (Delta r = 0.01000)

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-PdY.dat")
==> Suspected discontinuity encountered at r=2.44206023e-02 (|T^5| = 1.72274905e+02)
==> Suspected discontinuity encountered at r=3.44206023e-02 (|T^5| = 8.60676448e+00)

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdY.dat")
==> Suspected discontinuity encountered at r=2.44206023e-02 (|T^5| = 1.45973907e+05)
==> Suspected discontinuity encountered at r=3.44206023e-02 (|T^5| = 4.09503281e+03)

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdY.dat")
==> Suspected discontinuity encountered at r=2.44206023e-02 (|T^5| = 4.27208721e+07)
==> Suspected discontinuity encountered at r=3.44206023e-02 (|T^5| = 4.64831909e+06)
==> Suspected discontinuity encountered at r=8.44206023e-02 (|T^5| = 1.10804179e+00)
==> Suspected discontinuity encountered at r=9.44206023e-02 (|T^5| = 1.48311286e+00)
==> Suspected discontinuity encountered at r=1.04420602e-01 (|T^5| = 1.83343248e+00)
==> Suspected discontinuity encountered at r=1.14420602e-01 (|T^5| = 2.16164093e+00)
==> Suspected discontinuity encountered at r=1.24420602e-01 (|T^5| = 2.46663315e+00)
==> Suspected discontinuity encountered at r=1.34420602e-01 (|T^5| = 2.74797988e+00)
==> Suspected discontinuity encountered at r=1.44420602e-01 (|T^5| = 2.99983776e+00)
==> Suspected discontinuity encountered at r=1.54420602e-01 (|T^5| = 3.21956259e+00)
==> Suspected discontinuity encountered at r=1.64420602e-01 (|T^5| = 3.40150821e+00)
==> Suspected discontinuity encountered at r=1.74420602e-01 (|T^5| = 3.54336134e+00)
==> Suspected discontinuity encountered at r=1.84420602e-01 (|T^5| = 3.64055313e+00)
==> Suspected discontinuity encountered at r=1.94420602e-01 (|T^5| = 3.69189782e+00)
==> Suspected discontinuity encountered at r=2.04420602e-01 (|T^5| = 3.69429858e+00)
==> Suspected discontinuity encountered at r=2.14420602e-01 (|T^5| = 3.64811126e+00)
==> Suspected discontinuity encountered at r=2.24420602e-01 (|T^5| = 3.55196054e+00)
==> Suspected discontinuity encountered at r=2.34420602e-01 (|T^5| = 3.41053790e+00)
==> Suspected discontinuity encountered at r=2.44420602e-01 (|T^5| = 3.23002822e+00)
==> Suspected discontinuity encountered at r=2.54420602e-01 (|T^5| = 3.01934862e+00)
==> Suspected discontinuity encountered at r=2.64420602e-01 (|T^5| = 2.78547820e+00)
==> Suspected discontinuity encountered at r=2.74420602e-01 (|T^5| = 2.53664143e+00)
==> Suspected discontinuity encountered at r=2.84420602e-01 (|T^5| = 2.27824376e+00)
==> Suspected discontinuity encountered at r=2.94420602e-01 (|T^5| = 2.01719005e+00)
==> Suspected discontinuity encountered at r=3.04420602e-01 (|T^5| = 1.75778602e+00)
==> Suspected discontinuity encountered at r=3.14420602e-01 (|T^5| = 1.50538153e+00)
==> Suspected discontinuity encountered at r=3.24420602e-01 (|T^5| = 1.26266203e+00)
==> Suspected discontinuity encountered at r=3.34420602e-01 (|T^5| = 1.03251197e+00)
==> Suspected discontinuity encountered at r=4.74420602e-01 (|T^5| = 1.05650857e+00)
==> Suspected discontinuity encountered at r=4.84420602e-01 (|T^5| = 1.13317291e+00)
==> Suspected discontinuity encountered at r=4.94420602e-01 (|T^5| = 1.19632512e+00)
==> Suspected discontinuity encountered at r=5.04420602e-01 (|T^5| = 1.24529212e+00)
==> Suspected discontinuity encountered at r=5.14420602e-01 (|T^5| = 1.27854518e+00)
==> Suspected discontinuity encountered at r=5.24420602e-01 (|T^5| = 1.29572015e+00)
==> Suspected discontinuity encountered at r=5.34420602e-01 (|T^5| = 1.29566695e+00)
==> Suspected discontinuity encountered at r=5.44420602e-01 (|T^5| = 1.27857076e+00)
==> Suspected discontinuity encountered at r=5.54420602e-01 (|T^5| = 1.24401036e+00)
==> Suspected discontinuity encountered at r=5.64420602e-01 (|T^5| = 1.19371252e+00)
==> Suspected discontinuity encountered at r=5.74420602e-01 (|T^5| = 1.12978387e+00)
==> Suspected discontinuity encountered at r=5.84420602e-01 (|T^5| = 1.05534777e+00)
==> Suspected discontinuity encountered at r=5.89442060e+00 (|T^5| = 1.91864562e+00)
==> Suspected discontinuity encountered at r=5.94442060e+00 (|T^5| = 3.13647719e+00)
==> Suspected discontinuity encountered at r=5.95442060e+00 (|T^5| = 1.23501693e+01)
==> Suspected discontinuity encountered at r=5.96442060e+00 (|T^5| = 6.92339127e+01)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdY.dat")
==> Suspected discontinuity encountered at r=2.44206023e-02 (|T^5| = 8.45013347e+08)
==> Suspected discontinuity encountered at r=3.44206023e-02 (|T^5| = 1.92250496e+09)
==> Suspected discontinuity encountered at r=4.44206023e-02 (|T^5| = 4.75308798e+03)
==> Suspected discontinuity encountered at r=5.44206023e-02 (|T^5| = 4.61441632e+03)
==> Suspected discontinuity encountered at r=6.44206023e-02 (|T^5| = 4.47460303e+03)
==> Suspected discontinuity encountered at r=7.44206023e-02 (|T^5| = 4.33194769e+03)
==> Suspected discontinuity encountered at r=8.44206023e-02 (|T^5| = 4.18046479e+03)
==> Suspected discontinuity encountered at r=9.44206023e-02 (|T^5| = 4.01256396e+03)
==> Suspected discontinuity encountered at r=1.04420602e-01 (|T^5| = 3.82034603e+03)
==> Suspected discontinuity encountered at r=1.14420602e-01 (|T^5| = 3.59770315e+03)
==> Suspected discontinuity encountered at r=1.24420602e-01 (|T^5| = 3.34046091e+03)
==> Suspected discontinuity encountered at r=1.34420602e-01 (|T^5| = 3.04949943e+03)
==> Suspected discontinuity encountered at r=1.44420602e-01 (|T^5| = 2.73050443e+03)
==> Suspected discontinuity encountered at r=1.54420602e-01 (|T^5| = 2.38993673e+03)
==> Suspected discontinuity encountered at r=1.64420602e-01 (|T^5| = 2.03539922e+03)
==> Suspected discontinuity encountered at r=1.74420602e-01 (|T^5| = 1.67386892e+03)
==> Suspected discontinuity encountered at r=1.84420602e-01 (|T^5| = 1.31136140e+03)
==> Suspected discontinuity encountered at r=1.94420602e-01 (|T^5| = 9.53032653e+02)
==> Suspected discontinuity encountered at r=2.04420602e-01 (|T^5| = 6.03521737e+02)
==> Suspected discontinuity encountered at r=2.14420602e-01 (|T^5| = 2.67206730e+02)
==> Suspected discontinuity encountered at r=2.24420602e-01 (|T^5| = 5.20709754e+01)
==> Suspected discontinuity encountered at r=2.34420602e-01 (|T^5| = 3.51214388e+02)
==> Suspected discontinuity encountered at r=2.44420602e-01 (|T^5| = 6.27668612e+02)
==> Suspected discontinuity encountered at r=2.54420602e-01 (|T^5| = 8.79092579e+02)
==> Suspected discontinuity encountered at r=2.64420602e-01 (|T^5| = 1.10336149e+03)
==> Suspected discontinuity encountered at r=2.74420602e-01 (|T^5| = 1.29877180e+03)
==> Suspected discontinuity encountered at r=2.84420602e-01 (|T^5| = 1.46417519e+03)
==> Suspected discontinuity encountered at r=2.94420602e-01 (|T^5| = 1.59870956e+03)
==> Suspected discontinuity encountered at r=3.04420602e-01 (|T^5| = 1.70157342e+03)
==> Suspected discontinuity encountered at r=3.14420602e-01 (|T^5| = 1.77247302e+03)
==> Suspected discontinuity encountered at r=3.24420602e-01 (|T^5| = 1.81182577e+03)
==> Suspected discontinuity encountered at r=3.34420602e-01 (|T^5| = 1.82265713e+03)
==> Suspected discontinuity encountered at r=3.44420602e-01 (|T^5| = 1.81039273e+03)
==> Suspected discontinuity encountered at r=3.54420602e-01 (|T^5| = 1.78055194e+03)
==> Suspected discontinuity encountered at r=3.64420602e-01 (|T^5| = 1.73892395e+03)
==> Suspected discontinuity encountered at r=3.74420602e-01 (|T^5| = 1.69067177e+03)
==> Suspected discontinuity encountered at r=3.84420602e-01 (|T^5| = 1.63999274e+03)
==> Suspected discontinuity encountered at r=3.94420602e-01 (|T^5| = 1.58906773e+03)
==> Suspected discontinuity encountered at r=4.04420602e-01 (|T^5| = 1.53720881e+03)
==> Suspected discontinuity encountered at r=4.14420602e-01 (|T^5| = 1.48226656e+03)
==> Suspected discontinuity encountered at r=4.24420602e-01 (|T^5| = 1.42165751e+03)
==> Suspected discontinuity encountered at r=4.34420602e-01 (|T^5| = 1.35268570e+03)
==> Suspected discontinuity encountered at r=4.44420602e-01 (|T^5| = 1.27313034e+03)
==> Suspected discontinuity encountered at r=4.54420602e-01 (|T^5| = 1.18138498e+03)
==> Suspected discontinuity encountered at r=4.64420602e-01 (|T^5| = 1.07778550e+03)
==> Suspected discontinuity encountered at r=4.74420602e-01 (|T^5| = 9.64501613e+02)
==> Suspected discontinuity encountered at r=4.84420602e-01 (|T^5| = 8.43867371e+02)
==> Suspected discontinuity encountered at r=4.94420602e-01 (|T^5| = 7.18461840e+02)
==> Suspected discontinuity encountered at r=5.04420602e-01 (|T^5| = 5.90671273e+02)
==> Suspected discontinuity encountered at r=5.14420602e-01 (|T^5| = 4.62689497e+02)
==> Suspected discontinuity encountered at r=5.24420602e-01 (|T^5| = 3.36448194e+02)
==> Suspected discontinuity encountered at r=5.34420602e-01 (|T^5| = 2.13565704e+02)
==> Suspected discontinuity encountered at r=5.44420602e-01 (|T^5| = 9.54615510e+01)
==> Suspected discontinuity encountered at r=5.54420602e-01 (|T^5| = 1.65550517e+01)
==> Suspected discontinuity encountered at r=5.64420602e-01 (|T^5| = 1.21324362e+02)
==> Suspected discontinuity encountered at r=5.74420602e-01 (|T^5| = 2.17913540e+02)
==> Suspected discontinuity encountered at r=5.84420602e-01 (|T^5| = 3.05567814e+02)
==> Suspected discontinuity encountered at r=5.94420602e-01 (|T^5| = 3.83629517e+02)
==> Suspected discontinuity encountered at r=6.04420602e-01 (|T^5| = 4.51522884e+02)
==> Suspected discontinuity encountered at r=6.14420602e-01 (|T^5| = 5.08820197e+02)
==> Suspected discontinuity encountered at r=6.24420602e-01 (|T^5| = 5.55243709e+02)
==> Suspected discontinuity encountered at r=6.34420602e-01 (|T^5| = 5.90595634e+02)
==> Suspected discontinuity encountered at r=6.44420602e-01 (|T^5| = 6.14811437e+02)
==> Suspected discontinuity encountered at r=6.54420602e-01 (|T^5| = 6.28013706e+02)
==> Suspected discontinuity encountered at r=6.64420602e-01 (|T^5| = 6.31253430e+02)
==> Suspected discontinuity encountered at r=6.74420602e-01 (|T^5| = 6.26468221e+02)
==> Suspected discontinuity encountered at r=6.84420602e-01 (|T^5| = 6.15623305e+02)
==> Suspected discontinuity encountered at r=6.94420602e-01 (|T^5| = 6.00712444e+02)
==> Suspected discontinuity encountered at r=7.04420602e-01 (|T^5| = 5.83481049e+02)
==> Suspected discontinuity encountered at r=7.14420602e-01 (|T^5| = 5.65398230e+02)
==> Suspected discontinuity encountered at r=7.24420602e-01 (|T^5| = 5.47287047e+02)
==> Suspected discontinuity encountered at r=7.34420602e-01 (|T^5| = 5.28935660e+02)
==> Suspected discontinuity encountered at r=7.44420602e-01 (|T^5| = 5.09565724e+02)
==> Suspected discontinuity encountered at r=7.54420602e-01 (|T^5| = 4.88261698e+02)
==> Suspected discontinuity encountered at r=7.64420602e-01 (|T^5| = 4.64130673e+02)
==> Suspected discontinuity encountered at r=7.74420602e-01 (|T^5| = 4.36460819e+02)
==> Suspected discontinuity encountered at r=7.84420602e-01 (|T^5| = 4.04703519e+02)
==> Suspected discontinuity encountered at r=7.94420602e-01 (|T^5| = 3.68937017e+02)
==> Suspected discontinuity encountered at r=8.04420602e-01 (|T^5| = 3.29899708e+02)
==> Suspected discontinuity encountered at r=8.14420602e-01 (|T^5| = 2.88430274e+02)
==> Suspected discontinuity encountered at r=8.24420602e-01 (|T^5| = 2.45439256e+02)
==> Suspected discontinuity encountered at r=8.34420602e-01 (|T^5| = 2.01729681e+02)
==> Suspected discontinuity encountered at r=8.44420602e-01 (|T^5| = 1.58027895e+02)
==> Suspected discontinuity encountered at r=8.54420602e-01 (|T^5| = 1.14993464e+02)
==> Suspected discontinuity encountered at r=8.64420602e-01 (|T^5| = 7.31953377e+01)
==> Suspected discontinuity encountered at r=8.74420602e-01 (|T^5| = 3.31150798e+01)
==> Suspected discontinuity encountered at r=8.84420602e-01 (|T^5| = 4.82777627e+00)
==> Suspected discontinuity encountered at r=8.94420602e-01 (|T^5| = 4.02529248e+01)
==> Suspected discontinuity encountered at r=9.04420602e-01 (|T^5| = 7.28374939e+01)
==> Suspected discontinuity encountered at r=9.14420602e-01 (|T^5| = 1.02328181e+02)
==> Suspected discontinuity encountered at r=9.24420602e-01 (|T^5| = 1.28526052e+02)
==> Suspected discontinuity encountered at r=9.34420602e-01 (|T^5| = 1.51260863e+02)
==> Suspected discontinuity encountered at r=9.44420602e-01 (|T^5| = 1.70391190e+02)
==> Suspected discontinuity encountered at r=9.54420602e-01 (|T^5| = 1.85816207e+02)
==> Suspected discontinuity encountered at r=9.64420602e-01 (|T^5| = 1.97483268e+02)
==> Suspected discontinuity encountered at r=9.74420602e-01 (|T^5| = 2.05401744e+02)
==> Suspected discontinuity encountered at r=9.84420602e-01 (|T^5| = 2.09627331e+02)
==> Suspected discontinuity encountered at r=9.94420602e-01 (|T^5| = 2.10503822e+02)
==> Suspected discontinuity encountered at r=1.00442060e+00 (|T^5| = 2.08676106e+02)
==> Suspected discontinuity encountered at r=1.01442060e+00 (|T^5| = 2.04815431e+02)
==> Suspected discontinuity encountered at r=1.02442060e+00 (|T^5| = 1.99605043e+02)
==> Suspected discontinuity encountered at r=1.03442060e+00 (|T^5| = 1.93631736e+02)
==> Suspected discontinuity encountered at r=1.04442060e+00 (|T^5| = 1.87379812e+02)
==> Suspected discontinuity encountered at r=1.05442060e+00 (|T^5| = 1.81125725e+02)
==> Suspected discontinuity encountered at r=1.06442060e+00 (|T^5| = 1.74814223e+02)
==> Suspected discontinuity encountered at r=1.07442060e+00 (|T^5| = 1.68198955e+02)
==> Suspected discontinuity encountered at r=1.08442060e+00 (|T^5| = 1.60974676e+02)
==> Suspected discontinuity encountered at r=1.09442060e+00 (|T^5| = 1.52841209e+02)
==> Suspected discontinuity encountered at r=1.10442060e+00 (|T^5| = 1.43566565e+02)
==> Suspected discontinuity encountered at r=1.11442060e+00 (|T^5| = 1.32979471e+02)
==> Suspected discontinuity encountered at r=1.12442060e+00 (|T^5| = 1.21109559e+02)
==> Suspected discontinuity encountered at r=1.13442060e+00 (|T^5| = 1.08195753e+02)
==> Suspected discontinuity encountered at r=1.14442060e+00 (|T^5| = 9.45135996e+01)
==> Suspected discontinuity encountered at r=1.15442060e+00 (|T^5| = 8.03699112e+01)
==> Suspected discontinuity encountered at r=1.16442060e+00 (|T^5| = 6.60320120e+01)
==> Suspected discontinuity encountered at r=1.17442060e+00 (|T^5| = 5.17327301e+01)
==> Suspected discontinuity encountered at r=1.18442060e+00 (|T^5| = 3.76825435e+01)
==> Suspected discontinuity encountered at r=1.19442060e+00 (|T^5| = 2.40697124e+01)
==> Suspected discontinuity encountered at r=1.20442060e+00 (|T^5| = 1.10559667e+01)
==> Suspected discontinuity encountered at r=1.21442060e+00 (|T^5| = 1.22538845e+00)
==> Suspected discontinuity encountered at r=1.22442060e+00 (|T^5| = 1.26608920e+01)
==> Suspected discontinuity encountered at r=1.23442060e+00 (|T^5| = 2.31520291e+01)
==> Suspected discontinuity encountered at r=1.24442060e+00 (|T^5| = 3.26160533e+01)
==> Suspected discontinuity encountered at r=1.25442060e+00 (|T^5| = 4.09895973e+01)
==> Suspected discontinuity encountered at r=1.26442060e+00 (|T^5| = 4.82251581e+01)
==> Suspected discontinuity encountered at r=1.27442060e+00 (|T^5| = 5.42865829e+01)
==> Suspected discontinuity encountered at r=1.28442060e+00 (|T^5| = 5.91472306e+01)
==> Suspected discontinuity encountered at r=1.29442060e+00 (|T^5| = 6.27926296e+01)
==> Suspected discontinuity encountered at r=1.30442060e+00 (|T^5| = 6.52292054e+01)
==> Suspected discontinuity encountered at r=1.31442060e+00 (|T^5| = 6.64815474e+01)
==> Suspected discontinuity encountered at r=1.32442060e+00 (|T^5| = 6.66650768e+01)
==> Suspected discontinuity encountered at r=1.33442060e+00 (|T^5| = 6.59864770e+01)
==> Suspected discontinuity encountered at r=1.34442060e+00 (|T^5| = 6.46595902e+01)
==> Suspected discontinuity encountered at r=1.35442060e+00 (|T^5| = 6.29048679e+01)
==> Suspected discontinuity encountered at r=1.36442060e+00 (|T^5| = 6.09127488e+01)
==> Suspected discontinuity encountered at r=1.37442060e+00 (|T^5| = 5.88382767e+01)
==> Suspected discontinuity encountered at r=1.38442060e+00 (|T^5| = 5.67689193e+01)
==> Suspected discontinuity encountered at r=1.39442060e+00 (|T^5| = 5.46887704e+01)
==> Suspected discontinuity encountered at r=1.40442060e+00 (|T^5| = 5.25238551e+01)
==> Suspected discontinuity encountered at r=1.41442060e+00 (|T^5| = 5.01809875e+01)
==> Suspected discontinuity encountered at r=1.42442060e+00 (|T^5| = 4.75666949e+01)
==> Suspected discontinuity encountered at r=1.43442060e+00 (|T^5| = 4.46083528e+01)
==> Suspected discontinuity encountered at r=1.44442060e+00 (|T^5| = 4.12543848e+01)
==> Suspected discontinuity encountered at r=1.45442060e+00 (|T^5| = 3.75169186e+01)
==> Suspected discontinuity encountered at r=1.46442060e+00 (|T^5| = 3.34715519e+01)
==> Suspected discontinuity encountered at r=1.47442060e+00 (|T^5| = 2.92030278e+01)
==> Suspected discontinuity encountered at r=1.48442060e+00 (|T^5| = 2.48064392e+01)
==> Suspected discontinuity encountered at r=1.49442060e+00 (|T^5| = 2.03663803e+01)
==> Suspected discontinuity encountered at r=1.50442060e+00 (|T^5| = 1.59564138e+01)
==> Suspected discontinuity encountered at r=1.51442060e+00 (|T^5| = 1.16406228e+01)
==> Suspected discontinuity encountered at r=1.52442060e+00 (|T^5| = 7.47461941e+00)
==> Suspected discontinuity encountered at r=1.53442060e+00 (|T^5| = 3.50661873e+00)
==> Suspected discontinuity encountered at r=1.55442060e+00 (|T^5| = 3.68007577e+00)
==> Suspected discontinuity encountered at r=1.56442060e+00 (|T^5| = 6.83748890e+00)
==> Suspected discontinuity encountered at r=1.57442060e+00 (|T^5| = 9.67268192e+00)
==> Suspected discontinuity encountered at r=1.58442060e+00 (|T^5| = 1.21682659e+01)
==> Suspected discontinuity encountered at r=1.59442060e+00 (|T^5| = 1.43114669e+01)
==> Suspected discontinuity encountered at r=1.60442060e+00 (|T^5| = 1.60939037e+01)
==> Suspected discontinuity encountered at r=1.61442060e+00 (|T^5| = 1.75106744e+01)
==> Suspected discontinuity encountered at r=1.62442060e+00 (|T^5| = 1.85600909e+01)
==> Suspected discontinuity encountered at r=1.63442060e+00 (|T^5| = 1.92457141e+01)
==> Suspected discontinuity encountered at r=1.64442060e+00 (|T^5| = 1.95762365e+01)
==> Suspected discontinuity encountered at r=1.65442060e+00 (|T^5| = 1.95876640e+01)
==> Suspected discontinuity encountered at r=1.66442060e+00 (|T^5| = 1.93430376e+01)
==> Suspected discontinuity encountered at r=1.67442060e+00 (|T^5| = 1.89068037e+01)
==> Suspected discontinuity encountered at r=1.68442060e+00 (|T^5| = 1.83447369e+01)
==> Suspected discontinuity encountered at r=1.69442060e+00 (|T^5| = 1.77137875e+01)
==> Suspected discontinuity encountered at r=1.70442060e+00 (|T^5| = 1.70608305e+01)
==> Suspected discontinuity encountered at r=1.71442060e+00 (|T^5| = 1.64127781e+01)
==> Suspected discontinuity encountered at r=1.72442060e+00 (|T^5| = 1.57656676e+01)
==> Suspected discontinuity encountered at r=1.73442060e+00 (|T^5| = 1.50985248e+01)
==> Suspected discontinuity encountered at r=1.74442060e+00 (|T^5| = 1.43851950e+01)
==> Suspected discontinuity encountered at r=1.75442060e+00 (|T^5| = 1.35998394e+01)
==> Suspected discontinuity encountered at r=1.76442060e+00 (|T^5| = 1.27221687e+01)
==> Suspected discontinuity encountered at r=1.77442060e+00 (|T^5| = 1.17374940e+01)
==> Suspected discontinuity encountered at r=1.78442060e+00 (|T^5| = 1.06494761e+01)
==> Suspected discontinuity encountered at r=1.79442060e+00 (|T^5| = 9.48034901e+00)
==> Suspected discontinuity encountered at r=1.80442060e+00 (|T^5| = 8.25494372e+00)
==> Suspected discontinuity encountered at r=1.81442060e+00 (|T^5| = 7.00072553e+00)
==> Suspected discontinuity encountered at r=1.82442060e+00 (|T^5| = 5.74171952e+00)
==> Suspected discontinuity encountered at r=1.83442060e+00 (|T^5| = 4.49864711e+00)
==> Suspected discontinuity encountered at r=1.84442060e+00 (|T^5| = 3.28949028e+00)
==> Suspected discontinuity encountered at r=1.85442060e+00 (|T^5| = 2.12960663e+00)
==> Suspected discontinuity encountered at r=1.86442060e+00 (|T^5| = 1.03193433e+00)
==> Suspected discontinuity encountered at r=1.89442060e+00 (|T^5| = 1.79159489e+00)
==> Suspected discontinuity encountered at r=1.90442060e+00 (|T^5| = 2.55302727e+00)
==> Suspected discontinuity encountered at r=1.91442060e+00 (|T^5| = 3.21711667e+00)
==> Suspected discontinuity encountered at r=1.92442060e+00 (|T^5| = 3.78160041e+00)
==> Suspected discontinuity encountered at r=1.93442060e+00 (|T^5| = 4.24527621e+00)
==> Suspected discontinuity encountered at r=1.94442060e+00 (|T^5| = 4.60780048e+00)
==> Suspected discontinuity encountered at r=1.95442060e+00 (|T^5| = 4.86985597e+00)
==> Suspected discontinuity encountered at r=1.96442060e+00 (|T^5| = 5.03351138e+00)
==> Suspected discontinuity encountered at r=1.97442060e+00 (|T^5| = 5.10195455e+00)
==> Suspected discontinuity encountered at r=1.98442060e+00 (|T^5| = 5.08533688e+00)
==> Suspected discontinuity encountered at r=1.99442060e+00 (|T^5| = 5.00083391e+00)
==> Suspected discontinuity encountered at r=2.00442060e+00 (|T^5| = 4.86598014e+00)
==> Suspected discontinuity encountered at r=2.01442060e+00 (|T^5| = 4.69856288e+00)
==> Suspected discontinuity encountered at r=2.02442060e+00 (|T^5| = 4.51384072e+00)
==> Suspected discontinuity encountered at r=2.03442060e+00 (|T^5| = 4.32434001e+00)
==> Suspected discontinuity encountered at r=2.04442060e+00 (|T^5| = 4.13748462e+00)
==> Suspected discontinuity encountered at r=2.05442060e+00 (|T^5| = 3.95278223e+00)
==> Suspected discontinuity encountered at r=2.06442060e+00 (|T^5| = 3.76536719e+00)
==> Suspected discontinuity encountered at r=2.07442060e+00 (|T^5| = 3.56890741e+00)
==> Suspected discontinuity encountered at r=2.08442060e+00 (|T^5| = 3.35716409e+00)
==> Suspected discontinuity encountered at r=2.09442060e+00 (|T^5| = 3.12531917e+00)
==> Suspected discontinuity encountered at r=2.10442060e+00 (|T^5| = 2.87001579e+00)
==> Suspected discontinuity encountered at r=2.11442060e+00 (|T^5| = 2.59238584e+00)
==> Suspected discontinuity encountered at r=2.12442060e+00 (|T^5| = 2.29804870e+00)
==> Suspected discontinuity encountered at r=2.13442060e+00 (|T^5| = 1.99322679e+00)
==> Suspected discontinuity encountered at r=2.14442060e+00 (|T^5| = 1.68488201e+00)
==> Suspected discontinuity encountered at r=2.15442060e+00 (|T^5| = 1.37902776e+00)
==> Suspected discontinuity encountered at r=2.16442060e+00 (|T^5| = 1.08062651e+00)
==> Suspected discontinuity encountered at r=2.29442060e+00 (|T^5| = 1.02458903e+00)
==> Suspected discontinuity encountered at r=2.30442060e+00 (|T^5| = 1.02942613e+00)
==> Suspected discontinuity encountered at r=2.31442060e+00 (|T^5| = 1.01616737e+00)
==> Suspected discontinuity encountered at r=5.87442060e+00 (|T^5| = 6.87588313e+01)
==> Suspected discontinuity encountered at r=5.88442060e+00 (|T^5| = 1.23410864e+02)
==> Suspected discontinuity encountered at r=5.89442060e+00 (|T^5| = 4.22274953e+01)
==> Suspected discontinuity encountered at r=5.90442060e+00 (|T^5| = 1.98375600e+02)
==> Suspected discontinuity encountered at r=5.91442060e+00 (|T^5| = 8.82203689e+01)
==> Suspected discontinuity encountered at r=5.92442060e+00 (|T^5| = 3.03750422e+01)
==> Suspected discontinuity encountered at r=5.93442060e+00 (|T^5| = 1.25217851e+02)
==> Suspected discontinuity encountered at r=5.94442060e+00 (|T^5| = 4.31887845e+02)
==> Suspected discontinuity encountered at r=5.95442060e+00 (|T^5| = 1.77881778e+03)
==> Suspected discontinuity encountered at r=5.96442060e+00 (|T^5| = 1.58733792e+04)

-----------------------------------------------------------------------------------------------------
DIMER V--Y
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.62161138e+00   -3.28336142e+00          32          65    none
Cutoff separation:           6.00000000e+00    0.00000000e+00          28          30    none

C u t o f f  S m o o t h n e s s

                       value   continuous
Energy        0.00000000e+00          yes
1st-Deriv     6.84281345e-01     ** NO **
2nd-Deriv    -4.53141018e-01     ** NO **
3rd-Deriv     3.60241839e-01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.31081,6.00000] at 469 points (Delta r = 0.01000)

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-VY.dat")
... No discontinuities found.

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-VY.dat")
... No discontinuities found.

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-VY.dat")
==> Suspected discontinuity encountered at r=5.88080569e+00 (|T^5| = 1.28783558e+00)
==> Suspected discontinuity encountered at r=5.89080569e+00 (|T^5| = 1.67131402e+00)
==> Suspected discontinuity encountered at r=5.91080569e+00 (|T^5| = 1.08365806e+00)
==> Suspected discontinuity encountered at r=5.94080569e+00 (|T^5| = 2.43452695e+00)
==> Suspected discontinuity encountered at r=5.95080569e+00 (|T^5| = 9.13419439e+00)
==> Suspected discontinuity encountered at r=5.96080569e+00 (|T^5| = 4.05781208e+01)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-VY.dat")
==> Suspected discontinuity encountered at r=1.33080569e+00 (|T^5| = 1.94935745e+00)
==> Suspected discontinuity encountered at r=1.34080569e+00 (|T^5| = 2.02069105e+00)
==> Suspected discontinuity encountered at r=1.35080569e+00 (|T^5| = 2.06133879e+00)
==> Suspected discontinuity encountered at r=1.36080569e+00 (|T^5| = 2.07610352e+00)
==> Suspected discontinuity encountered at r=1.37080569e+00 (|T^5| = 2.07139956e+00)
==> Suspected discontinuity encountered at r=1.38080569e+00 (|T^5| = 2.05370859e+00)
==> Suspected discontinuity encountered at r=1.39080569e+00 (|T^5| = 2.02746786e+00)
==> Suspected discontinuity encountered at r=1.40080569e+00 (|T^5| = 1.99630094e+00)
==> Suspected discontinuity encountered at r=1.41080569e+00 (|T^5| = 1.96321012e+00)
==> Suspected discontinuity encountered at r=1.42080569e+00 (|T^5| = 1.92795462e+00)
==> Suspected discontinuity encountered at r=1.43080569e+00 (|T^5| = 1.88691999e+00)
==> Suspected discontinuity encountered at r=1.44080569e+00 (|T^5| = 1.83565438e+00)
==> Suspected discontinuity encountered at r=1.45080569e+00 (|T^5| = 1.77070892e+00)
==> Suspected discontinuity encountered at r=1.46080569e+00 (|T^5| = 1.68969183e+00)
==> Suspected discontinuity encountered at r=1.47080569e+00 (|T^5| = 1.59000687e+00)
==> Suspected discontinuity encountered at r=1.48080569e+00 (|T^5| = 1.47058613e+00)
==> Suspected discontinuity encountered at r=1.49080569e+00 (|T^5| = 1.33308840e+00)
==> Suspected discontinuity encountered at r=1.50080569e+00 (|T^5| = 1.18078422e+00)
==> Suspected discontinuity encountered at r=1.51080569e+00 (|T^5| = 1.01745799e+00)
==> Suspected discontinuity encountered at r=1.65080569e+00 (|T^5| = 1.06926789e+00)
==> Suspected discontinuity encountered at r=1.66080569e+00 (|T^5| = 1.12789697e+00)
==> Suspected discontinuity encountered at r=1.67080569e+00 (|T^5| = 1.16841625e+00)
==> Suspected discontinuity encountered at r=1.68080569e+00 (|T^5| = 1.19160638e+00)
==> Suspected discontinuity encountered at r=1.69080569e+00 (|T^5| = 1.19980376e+00)
==> Suspected discontinuity encountered at r=1.70080569e+00 (|T^5| = 1.19641326e+00)
==> Suspected discontinuity encountered at r=1.71080569e+00 (|T^5| = 1.18536171e+00)
==> Suspected discontinuity encountered at r=1.72080569e+00 (|T^5| = 1.16970267e+00)
==> Suspected discontinuity encountered at r=1.73080569e+00 (|T^5| = 1.15149256e+00)
==> Suspected discontinuity encountered at r=1.74080569e+00 (|T^5| = 1.13182982e+00)
==> Suspected discontinuity encountered at r=1.75080569e+00 (|T^5| = 1.11051518e+00)
==> Suspected discontinuity encountered at r=1.76080569e+00 (|T^5| = 1.08619906e+00)
==> Suspected discontinuity encountered at r=1.77080569e+00 (|T^5| = 1.05656321e+00)
==> Suspected discontinuity encountered at r=1.78080569e+00 (|T^5| = 1.01907926e+00)
==> Suspected discontinuity encountered at r=5.87080569e+00 (|T^5| = 1.89948494e+01)
==> Suspected discontinuity encountered at r=5.88080569e+00 (|T^5| = 1.50617053e+02)
==> Suspected discontinuity encountered at r=5.89080569e+00 (|T^5| = 5.68845475e+02)
==> Suspected discontinuity encountered at r=5.90080569e+00 (|T^5| = 6.20094918e+02)
==> Suspected discontinuity encountered at r=5.91080569e+00 (|T^5| = 2.10497809e+02)
==> Suspected discontinuity encountered at r=5.92080569e+00 (|T^5| = 2.24469096e+01)
==> Suspected discontinuity encountered at r=5.93080569e+00 (|T^5| = 9.79997631e+01)
==> Suspected discontinuity encountered at r=5.94080569e+00 (|T^5| = 3.32905609e+02)
==> Suspected discontinuity encountered at r=5.95080569e+00 (|T^5| = 1.22298957e+03)
==> Suspected discontinuity encountered at r=5.96080569e+00 (|T^5| = 7.20999116e+03)

=====================================================================================================

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.