!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!                                              !!!!!
!!!!!  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      : EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002
Supported species          : Ag Al Au Cu Ni Pd Pt

-----------------------------------------------------------------------------------------------------
DIMER Ag--Ag
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.44162717e+00   -3.56699714e+00          32          66    none
Cutoff separation:           5.61876409e+00   -3.51242536e-24          28          30    none

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

                       value   continuous
Energy       -3.51242536e-24          yes
1st-Deriv     1.12362817e-01     ** NO **
2nd-Deriv     2.75603044e+00     ** NO **
3rd-Deriv     7.98696486e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.22081,5.61876] at 440 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-AgAg.dat")
... No discontinuities found.

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

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAg.dat")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAg.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Al
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.37868586e+00   -4.16009052e+00          32          65    none
Cutoff separation:           5.60009709e+00   -2.67565795e-02          28          30    none

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

                       value   continuous
Energy       -2.67565795e-02     ** NO **
1st-Deriv     3.23021325e-01     ** NO **
2nd-Deriv    -3.80941373e+00     ** NO **
3rd-Deriv     4.30817919e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.18934,5.60010] at 442 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-AlAl.dat")
... No discontinuities found.

Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAl.dat")
==> Suspected discontinuity encountered at r=5.56934293e+00 (|T^5| = 1.16558706e+00)

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAl.dat")
==> Suspected discontinuity encountered at r=5.56934293e+00 (|T^5| = 1.23540389e+03)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAl.dat")
==> Suspected discontinuity encountered at r=5.56934293e+00 (|T^5| = 4.82828673e+05)

-----------------------------------------------------------------------------------------------------
DIMER Au--Au
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.30419774e+00   -5.13662117e+00          31          62    none
Cutoff separation:           5.60009710e+00   -1.30893700e-27          27          29    none

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

                       value   continuous
Energy       -1.30893700e-27          yes
1st-Deriv     3.70181189e-02     ** NO **
2nd-Deriv     1.12289303e+00     ** NO **
3rd-Deriv    -4.50390135e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.15210,5.60010] at 445 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Cu--Cu
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.16845005e+00   -3.83862856e+00          31          63    none
Cutoff separation:           4.98408642e+00   -2.67793491e-24          28          30    none

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

                       value   continuous
Energy       -2.67793491e-24          yes
1st-Deriv     1.94744300e-01     ** NO **
2nd-Deriv     6.97711398e+00     ** NO **
3rd-Deriv     2.43816463e+02     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.08423,4.98409] at 390 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-CuCu.dat")
... No discontinuities found.

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

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuCu.dat")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuCu.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ni--Ni
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.16542712e+00   -4.35334923e+00          31          64    none
Cutoff separation:           4.85341749e+00   -1.69717584e-24          28          30    none

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

                       value   continuous
Energy       -1.69717584e-24          yes
1st-Deriv     2.64011605e-01     ** NO **
2nd-Deriv     9.31254792e+00     ** NO **
3rd-Deriv     3.33959532e+02     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.08271,4.85342] at 378 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-NiNi.dat")
... No discontinuities found.

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

Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiNi.dat")
==> Suspected discontinuity encountered at r=4.82271356e+00 (|T^5| = 2.00495482e+02)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiNi.dat")
==> Suspected discontinuity encountered at r=4.82271356e+00 (|T^5| = 8.44101872e+04)

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

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.29474164e+00   -5.00388283e+00          31          62    none
Cutoff separation:           5.35742622e+00   -5.89297938e-25          28          30    none

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

                       value   continuous
Energy       -5.89297938e-25          yes
1st-Deriv     8.65974947e-02     ** NO **
2nd-Deriv     2.18965153e+00     ** NO **
3rd-Deriv     6.47350884e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.14737,5.35743] at 422 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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=5.32737082e+00 (|T^5| = 5.62159293e+01)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPd.dat")
==> Suspected discontinuity encountered at r=5.32737082e+00 (|T^5| = 2.26043993e+04)

-----------------------------------------------------------------------------------------------------
DIMER Pt--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.25580537e+00   -8.30479965e+00          33          68    none
Cutoff separation:           5.41342719e+00   -1.38701630e-03          28          30    none

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

                       value   continuous
Energy       -1.38701630e-03     ** NO **
1st-Deriv     2.39931815e-02     ** NO **
2nd-Deriv    -4.10254779e-01     ** NO **
3rd-Deriv     6.88458447e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.12790,5.41343] at 429 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Al
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.42445320e+00   -3.83317988e+00          32          65    none
Cutoff separation:           5.61876408e+00   -7.55053166e-03          28          30    none

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

                       value   continuous
Energy       -7.55053166e-03     ** NO **
1st-Deriv     1.02449692e-01     ** NO **
2nd-Deriv    -1.37573803e+00     ** NO **
3rd-Deriv     1.80641133e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.21223,5.61876] at 441 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Au
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.35963236e+00   -4.22935542e+00          32          65    none
Cutoff separation:           5.61876409e+00   -1.09831527e-03          28          30    none

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

                       value   continuous
Energy       -1.09831527e-03     ** NO **
1st-Deriv     1.76480125e-02     ** NO **
2nd-Deriv    -2.80967601e-01     ** NO **
3rd-Deriv     4.39916124e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.17982,5.61876] at 444 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAu.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Cu
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.30173128e+00   -3.72318001e+00          32          66    none
Cutoff separation:           5.61876409e+00   -3.09517966e-24          27          29    none

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

                       value   continuous
Energy       -3.09517966e-24          yes
1st-Deriv     2.15448765e-01     ** NO **
2nd-Deriv     2.12885260e+00     ** NO **
3rd-Deriv     9.20270403e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.15087,5.61876] at 447 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Ni
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.30565957e+00   -3.94628416e+00          31          63    none
Cutoff separation:           5.61876409e+00   -2.60480027e-24          27          29    none

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

                       value   continuous
Energy       -2.60480027e-24          yes
1st-Deriv     8.16480317e-02     ** NO **
2nd-Deriv     2.11162160e+00     ** NO **
3rd-Deriv     7.56175646e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.15283,5.61876] at 447 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNi.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.36380050e+00   -4.23922059e+00          32          65    none
Cutoff separation:           5.61876408e+00   -1.10191105e-03          28          30    none

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

                       value   continuous
Energy       -1.10191105e-03     ** NO **
1st-Deriv     1.76751123e-02     ** NO **
2nd-Deriv    -2.80101029e-01     ** NO **
3rd-Deriv     4.35091782e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.18190,5.61876] at 444 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPd.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ag--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.32836269e+00   -5.63052926e+00          32          66    none
Cutoff separation:           5.61876408e+00   -1.25090936e-03          28          30    none

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

                       value   continuous
Energy       -1.25090936e-03     ** NO **
1st-Deriv     2.03212373e-02     ** NO **
2nd-Deriv    -3.26369352e-01     ** NO **
3rd-Deriv     5.14304617e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.16418,5.61876] 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 tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPt.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Au
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.32503986e+00   -4.43748661e+00          31          63    none
Cutoff separation:           5.60009710e+00   -6.30324153e-20          28          30    none

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

                       value   continuous
Energy       -6.30324153e-20          yes
1st-Deriv     6.62261056e-01     ** NO **
2nd-Deriv     1.06707137e+01     ** NO **
3rd-Deriv     1.30415859e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.16252,5.60010] at 444 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAu.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Cu
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.27339238e+00   -3.90887227e+00          31          62    none
Cutoff separation:           5.60009710e+00   -6.30337536e-20          27          29    none

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

                       value   continuous
Energy       -6.30337536e-20          yes
1st-Deriv     7.10258819e-01     ** NO **
2nd-Deriv     1.04929289e+01     ** NO **
3rd-Deriv     2.95944526e+02     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.13670,5.60010] at 447 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Ni
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.29007759e+00   -4.08415599e+00          31          63    none
Cutoff separation:           5.60009709e+00   -6.10549878e-03          27          29    none

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

                       value   continuous
Energy       -6.10549878e-03     ** NO **
1st-Deriv     8.49732060e-02     ** NO **
2nd-Deriv    -1.17358768e+00     ** NO **
3rd-Deriv     1.59031219e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.14504,5.60010] 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 tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNi.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.34556833e+00   -4.41679195e+00          32          65    none
Cutoff separation:           5.60009710e+00   -6.30327093e-20          28          30    none

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

                       value   continuous
Energy       -6.30327093e-20          yes
1st-Deriv     6.86938597e-01     ** NO **
2nd-Deriv     9.63392521e+00     ** NO **
3rd-Deriv     2.51686533e+02     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.17278,5.60010] at 443 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Al--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.30957350e+00   -5.69192413e+00          31          62    none
Cutoff separation:           5.60009709e+00   -6.30372119e-03          27          29    none

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

                       value   continuous
Energy       -6.30372119e-03     ** NO **
1st-Deriv     9.08253552e-02     ** NO **
2nd-Deriv    -1.30373630e+00     ** NO **
3rd-Deriv     1.84553007e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.15479,5.60010] at 445 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Au--Cu
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.22265821e+00   -4.36519992e+00          31          64    none
Cutoff separation:           5.60009709e+00   -9.03421081e-04          27          29    none

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

                       value   continuous
Energy       -9.03421081e-04     ** NO **
1st-Deriv     1.46379395e-02     ** NO **
2nd-Deriv    -2.34951143e-01     ** NO **
3rd-Deriv     3.70857544e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.11133,5.60010] at 449 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCu.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Au--Ni
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.22951936e+00   -4.58396090e+00          31          64    none
Cutoff separation:           5.60009709e+00   -9.16078313e-04          27          29    none

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

                       value   continuous
Energy       -9.16078313e-04     ** NO **
1st-Deriv     1.49546767e-02     ** NO **
2nd-Deriv    -2.41698375e-01     ** NO **
3rd-Deriv     3.83928445e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.11476,5.60010] at 449 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNi.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Au--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.30059588e+00   -5.00389254e+00          31          63    none
Cutoff separation:           5.60009710e+00   -2.95303400e-25          27          29    none

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

                       value   continuous
Energy       -2.95303400e-25          yes
1st-Deriv     5.72287759e-02     ** NO **
2nd-Deriv     1.76952371e+00     ** NO **
3rd-Deriv     5.79134970e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.15030,5.60010] at 445 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPd.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Au--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.28857231e+00   -6.61589490e+00          31          63    none
Cutoff separation:           5.60009709e+00   -9.57915688e-04          27          29    none

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

                       value   continuous
Energy       -9.57915688e-04     ** NO **
1st-Deriv     1.61391075e-02     ** NO **
2nd-Deriv    -2.69103736e-01     ** NO **
3rd-Deriv     4.41059129e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.14429,5.60010] 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 tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Cu--Ni
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.16989012e+00   -4.08391727e+00          31          63    none
Cutoff separation:           4.98408641e+00   -3.08265409e-03          28          30    none

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

                       value   continuous
Energy       -3.08265409e-03     ** NO **
1st-Deriv     5.39313707e-02     ** NO **
2nd-Deriv    -9.30118722e-01     ** NO **
3rd-Deriv     1.56669674e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.08495,4.98409] at 390 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuNi.dat")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Cu--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.22808359e+00   -4.41343877e+00          31          63    none
Cutoff separation:           5.35742621e+00   -1.39897562e-03          27          29    none

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

                       value   continuous
Energy       -1.39897562e-03     ** NO **
1st-Deriv     2.34267550e-02     ** NO **
2nd-Deriv    -3.87432282e-01     ** NO **
3rd-Deriv     6.27707513e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.11404,5.35743] at 425 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Cu--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.18647494e+00   -5.84205789e+00          31          62    none
Cutoff separation:           5.41342720e+00   -1.46523728e-24          27          29    none

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

                       value   continuous
Energy       -1.46523728e-24          yes
1st-Deriv     9.86552586e-02     ** NO **
2nd-Deriv     2.89384455e+00     ** NO **
3rd-Deriv     1.01552087e+02     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.09324,5.41343] at 433 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
==> Suspected discontinuity encountered at r=5.38323747e+00 (|T^5| = 6.70711808e+01)

Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuPt.dat")
==> Suspected discontinuity encountered at r=5.38323747e+00 (|T^5| = 2.68333468e+04)

-----------------------------------------------------------------------------------------------------
DIMER Ni--Pd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.22712640e+00   -4.66791538e+00          31          63    none
Cutoff separation:           5.35742623e+00   -1.14323656e-24          27          29    none

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

                       value   continuous
Energy       -1.14323656e-24          yes
1st-Deriv     9.50642669e-02     ** NO **
2nd-Deriv     2.00749766e+00     ** NO **
3rd-Deriv     6.31416128e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.11356,5.35743] at 425 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Ni--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.17928296e+00   -6.13585836e+00          32          66    none
Cutoff separation:           5.41342720e+00   -9.74857887e-25          27          29    none

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

                       value   continuous
Energy       -9.74857887e-25          yes
1st-Deriv     9.47838170e-02     ** NO **
2nd-Deriv     2.82538817e+00     ** NO **
3rd-Deriv     9.95056869e+01     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.08964,5.41343] at 433 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

-----------------------------------------------------------------------------------------------------
DIMER Pd--Pt
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.26781421e+00   -6.53729391e+00          31          63    none
Cutoff separation:           5.41342719e+00   -1.21082460e-03          28          30    none

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

                       value   continuous
Energy       -1.21082460e-03     ** NO **
1st-Deriv     2.07175719e-02     ** NO **
2nd-Deriv    -3.50388186e-01     ** NO **
3rd-Deriv     5.81471223e+00     ** NO **

C o n t i n u i t y

Checking continuity for r = [1.13391,5.41343] at 428 points (Delta r = 0.01000)

Local edge detection based on a normalized 5th-order local difference formula T^5
is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)


Checking Energy (energy vs. distance in file "dimer-energy-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")
... No discontinuities found.

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

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.