Model Extended KIM ID = 
=== Verification check vc-dimer-continuity-c1 start (2018-01-08 21:08:14) ===
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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

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Results for KIM Model      : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000
Supported species          : Cd Hg S Se Te Zn

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DIMER Cd--Cd
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.86961863e+00   -4.37838896e-01          33          66    none
Cutoff separation:           4.00051039e+00   -2.22043985e-16          28          30    none

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

                       value   continuous
Energy       -2.22043985e-16          yes
1st-Deriv     1.04407808e-13          yes
2nd-Deriv    -1.46974418e-11          yes
3rd-Deriv    -4.41590456e-08          yes

C o n t i n u i t y

Checking continuity for r = [1.43481,4.00051] at 257 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER Hg--Hg
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      3.09664242e+00   -1.75772419e-01          34          68    none
Cutoff separation:           3.97367991e+00   -2.22044866e-16          28          30    none

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

                       value   continuous
Energy       -2.22044866e-16          yes
1st-Deriv     1.15537187e-13          yes
2nd-Deriv    -5.05426549e-11          yes
3rd-Deriv     1.13075065e-08          yes

C o n t i n u i t y

Checking continuity for r = [1.54832,3.97368] at 243 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER S--S
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.88410200e+00   -1.34810936e+00          33          66    none
Cutoff separation:           4.08392930e+00   -2.22043850e-16          28          30    none

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

                       value   continuous
Energy       -2.22043850e-16          yes
1st-Deriv     7.43488111e-14          yes
2nd-Deriv     1.33724464e-10          yes
3rd-Deriv    -2.82674329e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.44205,4.08393] at 265 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER Se--Se
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      3.01919725e+00   -9.64822121e-01          34          68    none
Cutoff separation:           4.23697837e+00   -2.22044217e-16          28          30    none

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

                       value   continuous
Energy       -2.22044217e-16          yes
1st-Deriv     9.05971583e-14          yes
2nd-Deriv     2.48124170e-11          yes
3rd-Deriv    -1.02814799e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.50960,4.23698] at 273 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER Te--Te
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      3.16715790e+00   -9.72602192e-01          33          67    none
Cutoff separation:           4.55673293e+00   -2.22043985e-16          28          30    none

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

                       value   continuous
Energy       -2.22043985e-16          yes
1st-Deriv     6.05515962e-14          yes
2nd-Deriv     9.01209037e-11          yes
3rd-Deriv    -1.47053890e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.58358,4.55673] at 298 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER Zn--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.54870842e+00   -5.09498317e-01          32          64    none
Cutoff separation:           3.55004794e+00   -2.22044753e-16          28          30    none

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

                       value   continuous
Energy       -2.22044753e-16          yes
1st-Deriv     1.23446585e-13          yes
2nd-Deriv    -3.47462909e-11          yes
3rd-Deriv    -4.16882556e-08          yes

C o n t i n u i t y

Checking continuity for r = [1.27435,3.55005] at 228 points (Delta r = 0.01000)

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


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

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

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

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

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DIMER Cd--Hg
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.65350227e+00   -3.49999948e-01          32          64    none
Cutoff separation:           4.01661909e+00   -2.22044769e-16          28          30    none

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

                       value   continuous
Energy       -2.22044769e-16          yes
1st-Deriv     6.51498081e-14          yes
2nd-Deriv     1.01732727e-10          yes
3rd-Deriv    -1.16624007e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.32675,4.01662] at 269 points (Delta r = 0.01000)

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

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

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

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

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DIMER Cd--S
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.52662902e+00   -1.38150159e+00          32          64    none
Cutoff separation:           3.78578334e+00   -2.22044561e-16          27          29    none

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

                       value   continuous
Energy       -2.22044561e-16          yes
1st-Deriv    -2.10295346e-13          yes
2nd-Deriv     1.38477934e-09          yes
3rd-Deriv     1.29586008e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.26331,3.78578] at 253 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Cd--Se
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.61972632e+00   -1.26149887e+00          32          65    none
Cutoff separation:           3.94148014e+00   -2.22044931e-16          28          30    none

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

                       value   continuous
Energy       -2.22044931e-16          yes
1st-Deriv    -9.06005769e-14          yes
2nd-Deriv     7.75654019e-10          yes
3rd-Deriv    -3.29252043e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.30986,3.94148] at 264 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Cd--Te
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.80505673e+00   -1.08899986e+00          32          64    none
Cutoff separation:           4.19801262e+00   -2.22044052e-16          28          30    none

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

                       value   continuous
Energy       -2.22044052e-16          yes
1st-Deriv    -1.83152654e-14          yes
2nd-Deriv     4.10063334e-10          yes
3rd-Deriv    -3.07755960e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.40253,4.19801] at 280 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Cd--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.72365062e+00   -4.90000966e-01          32          64    none
Cutoff separation:           3.99823818e+00   -2.22045026e-16          28          30    none

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

                       value   continuous
Energy       -2.22045026e-16          yes
1st-Deriv     5.66220923e-14          yes
2nd-Deriv     1.75389156e-10          yes
3rd-Deriv    -2.01912841e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.36183,3.99824] at 264 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Hg--S
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.53658863e+00   -1.00199817e+00          32          64    none
Cutoff separation:           3.66047499e+00   -2.22044688e-16          28          30    none

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

                       value   continuous
Energy       -2.22044688e-16          yes
1st-Deriv     7.53021053e-14          yes
2nd-Deriv     2.13221867e-10          yes
3rd-Deriv    -4.12140321e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.26829,3.66047] at 240 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Hg--Se
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.63444996e+00   -8.69001402e-01          32          65    none
Cutoff separation:           3.81597590e+00   -2.22044501e-16          28          30    none

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

                       value   continuous
Energy       -2.22044501e-16          yes
1st-Deriv     6.25120357e-14          yes
2nd-Deriv     2.20942170e-10          yes
3rd-Deriv    -3.53348394e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.31722,3.81598] at 250 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Hg--Te
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.79726251e+00   -7.77000438e-01          32          64    none
Cutoff separation:           3.98546969e+00   -2.22045225e-16          28          30    none

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

                       value   continuous
Energy       -2.22045225e-16          yes
1st-Deriv     5.55548692e-14          yes
2nd-Deriv     2.32881745e-10          yes
3rd-Deriv    -3.35268481e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.39863,3.98547] at 259 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Hg--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.56776600e+00   -3.90000169e-01          32          64    none
Cutoff separation:           3.88383868e+00   -2.22045162e-16          28          30    none

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

                       value   continuous
Energy       -2.22045162e-16          yes
1st-Deriv     5.73056510e-14          yes
2nd-Deriv     1.59574442e-10          yes
3rd-Deriv    -1.59007709e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.28388,3.88384] at 260 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER S--Se
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.51905273e+00   -1.04998885e+00          32          64    none
Cutoff separation:           3.83810358e+00   -2.22044227e-16          27          29    none

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

                       value   continuous
Energy       -2.22044227e-16          yes
1st-Deriv     2.16900149e-14          yes
2nd-Deriv     3.22438919e-10          yes
3rd-Deriv    -3.53053360e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.25953,3.83810] at 258 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER S--Te
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.62643473e+00   -1.00187977e+00          32          64    none
Cutoff separation:           3.90719246e+00   -2.22044842e-16          28          30    none

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

                       value   continuous
Energy       -2.22044842e-16          yes
1st-Deriv     4.90237162e-14          yes
2nd-Deriv     2.20116607e-10          yes
3rd-Deriv    -3.10996108e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.31322,3.90719] at 260 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER S--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.36078244e+00   -1.53495954e+00          32          64    none
Cutoff separation:           3.63301752e+00   -2.22045421e-16          27          29    none

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

                       value   continuous
Energy       -2.22045421e-16          yes
1st-Deriv     6.32620582e-14          yes
2nd-Deriv     1.87580907e-10          yes
3rd-Deriv    -3.44079737e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.18039,3.63302] at 246 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Se--Te
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.71089934e+00   -9.14988115e-01          32          65    none
Cutoff separation:           3.98011602e+00   -2.22044184e-16          28          30    none

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

                       value   continuous
Energy       -2.22044184e-16          yes
1st-Deriv     3.75177346e-14          yes
2nd-Deriv     2.68755689e-10          yes
3rd-Deriv    -3.31781751e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.35545,3.98012] at 263 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Se--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.46214728e+00   -1.34581062e+00          32          64    none
Cutoff separation:           3.67397297e+00   -2.22044351e-16          27          29    none

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

                       value   continuous
Energy       -2.22044351e-16          yes
1st-Deriv     2.14658093e-14          yes
2nd-Deriv     4.17601269e-10          yes
3rd-Deriv    -5.53785622e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.23107,3.67397] at 245 points (Delta r = 0.01000)

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

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

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

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

-----------------------------------------------------------------------------------------------------
DIMER Te--Zn
-----------------------------------------------------------------------------------------------------

E n e r g y  E x t r e m a
                                   distance            energy       #iter   #fn-calls    warnings
Equilibrium separation:      2.64896147e+00   -1.18091501e+00          32          64    none
Cutoff separation:           3.86972699e+00   -2.22044992e-16          28          30    none

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

                       value   continuous
Energy       -2.22044992e-16          yes
1st-Deriv     9.68637935e-15          yes
2nd-Deriv     4.38846579e-10          yes
3rd-Deriv    -5.03586244e-07          yes

C o n t i n u i t y

Checking continuity for r = [1.32448,3.86973] at 255 points (Delta r = 0.01000)

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

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

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

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

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

SUMMARY of Model Continuity Results Across All Dimers:

             continuous
-----------------------------
Energy              yes
1st-Deriv           yes
2nd-Deriv           yes
3rd-Deriv           yes

=====================================================================================================
Continuity must be C^1 or higher to pass this verification check.

Grade: P

Comment: The model is C^3 continuous. This means that the model has continuous energy and continuous derivatives at least up to order 3. (Derivatives beyond this order were not tested.)


=== Verification check vc-dimer-continuity-c1 end (2018-01-08 21:09:06) ===