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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_JangKimLee_2018_ZnMg__MO_474962707676_000
Supported species : Mg Zn
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DIMER Mg--Mg
-----------------------------------------------------------------------------------------------------
E n e r g y E x t r e m a
distance energy #iter #fn-calls warnings
Equilibrium separation: 2.99286619e+00 -7.62611742e-01 33 67 none
Cutoff separation: 6.00000000e+00 0.00000000e+00 29 31 none
C u t o f f S m o o t h n e s s
value continuous
Energy 0.00000000e+00 yes
1st-Deriv 1.77842483e-01 ** NO **
2nd-Deriv 9.99157262e+01 ** NO **
3rd-Deriv 1.81095700e+03 ** NO **
C o n t i n u i t y
Checking continuity for r = [1.49643,6.00000] at 451 points (Delta r = 0.01000)
Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolerance is |T^5|>1.00000.
(For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.)
Checking Energy (energy vs. distance in file "dimer-energy-MgMg.dat")
... No discontinuities found.
Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgMg.dat")
... No discontinuities found.
Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgMg.dat")
==> Suspected discontinuity encountered at r=5.94643310e+00 (|T^5| = 1.03818408e+00)
==> Suspected discontinuity encountered at r=5.95643310e+00 (|T^5| = 3.80005977e+00)
==> Suspected discontinuity encountered at r=5.96643310e+00 (|T^5| = 2.54372800e+01)
Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgMg.dat")
==> Suspected discontinuity encountered at r=1.51643310e+00 (|T^5| = 2.24625393e+00)
==> Suspected discontinuity encountered at r=1.52643310e+00 (|T^5| = 2.19640248e+00)
==> Suspected discontinuity encountered at r=1.53643310e+00 (|T^5| = 2.13893267e+00)
==> Suspected discontinuity encountered at r=1.54643310e+00 (|T^5| = 2.07011594e+00)
==> Suspected discontinuity encountered at r=1.55643310e+00 (|T^5| = 1.98622754e+00)
==> Suspected discontinuity encountered at r=1.56643310e+00 (|T^5| = 1.88365336e+00)
==> Suspected discontinuity encountered at r=1.57643310e+00 (|T^5| = 1.75940687e+00)
==> Suspected discontinuity encountered at r=1.58643310e+00 (|T^5| = 1.61386694e+00)
==> Suspected discontinuity encountered at r=1.59643310e+00 (|T^5| = 1.45076034e+00)
==> Suspected discontinuity encountered at r=1.60643310e+00 (|T^5| = 1.27378339e+00)
==> Suspected discontinuity encountered at r=1.61643310e+00 (|T^5| = 1.08615880e+00)
==> Suspected discontinuity encountered at r=1.74643310e+00 (|T^5| = 1.06402048e+00)
==> Suspected discontinuity encountered at r=1.75643310e+00 (|T^5| = 1.13693334e+00)
==> Suspected discontinuity encountered at r=1.76643310e+00 (|T^5| = 1.19047745e+00)
==> Suspected discontinuity encountered at r=1.77643310e+00 (|T^5| = 1.22437254e+00)
==> Suspected discontinuity encountered at r=1.78643310e+00 (|T^5| = 1.24013445e+00)
==> Suspected discontinuity encountered at r=1.79643310e+00 (|T^5| = 1.24138802e+00)
==> Suspected discontinuity encountered at r=1.80643310e+00 (|T^5| = 1.23189287e+00)
==> Suspected discontinuity encountered at r=1.81643310e+00 (|T^5| = 1.21504955e+00)
==> Suspected discontinuity encountered at r=1.82643310e+00 (|T^5| = 1.19358115e+00)
==> Suspected discontinuity encountered at r=1.83643310e+00 (|T^5| = 1.16989691e+00)
==> Suspected discontinuity encountered at r=1.84643310e+00 (|T^5| = 1.14545629e+00)
==> Suspected discontinuity encountered at r=1.85643310e+00 (|T^5| = 1.11958301e+00)
==> Suspected discontinuity encountered at r=1.86643310e+00 (|T^5| = 1.09012142e+00)
==> Suspected discontinuity encountered at r=1.87643310e+00 (|T^5| = 1.05470288e+00)
==> Suspected discontinuity encountered at r=1.88643310e+00 (|T^5| = 1.01130838e+00)
==> Suspected discontinuity encountered at r=5.87643310e+00 (|T^5| = 4.25979330e+01)
==> Suspected discontinuity encountered at r=5.88643310e+00 (|T^5| = 1.05916308e+02)
==> Suspected discontinuity encountered at r=5.89643310e+00 (|T^5| = 5.97328883e+01)
==> Suspected discontinuity encountered at r=5.90643310e+00 (|T^5| = 2.64028049e+01)
==> Suspected discontinuity encountered at r=5.91643310e+00 (|T^5| = 2.72894241e+01)
==> Suspected discontinuity encountered at r=5.92643310e+00 (|T^5| = 1.18101251e+01)
==> Suspected discontinuity encountered at r=5.93643310e+00 (|T^5| = 3.78711777e+01)
==> Suspected discontinuity encountered at r=5.94643310e+00 (|T^5| = 1.25379918e+02)
==> Suspected discontinuity encountered at r=5.95643310e+00 (|T^5| = 5.53064972e+02)
==> Suspected discontinuity encountered at r=5.96643310e+00 (|T^5| = 7.38516255e+03)
-----------------------------------------------------------------------------------------------------
DIMER Zn--Zn
-----------------------------------------------------------------------------------------------------
E n e r g y E x t r e m a
distance energy #iter #fn-calls warnings
Equilibrium separation: 2.58927367e+00 -6.66909337e-01 32 65 none
Cutoff separation: 6.00000000e+00 -2.31676827e-15 28 30 none
C u t o f f S m o o t h n e s s
value continuous
Energy -2.31676827e-15 yes
1st-Deriv 5.09381941e-02 ** NO **
2nd-Deriv -6.42467669e-02 ** NO **
3rd-Deriv 4.93102248e+02 ** NO **
C o n t i n u i t y
Checking continuity for r = [1.29464,6.00000] at 471 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-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")
==> Suspected discontinuity encountered at r=5.96463683e+00 (|T^5| = 1.95033740e+00)
Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZnZn.dat")
==> Suspected discontinuity encountered at r=1.31463683e+00 (|T^5| = 1.01548151e+02)
==> Suspected discontinuity encountered at r=1.32463683e+00 (|T^5| = 9.93404536e+01)
==> Suspected discontinuity encountered at r=1.33463683e+00 (|T^5| = 9.65287460e+01)
==> Suspected discontinuity encountered at r=1.34463683e+00 (|T^5| = 9.33919042e+01)
==> Suspected discontinuity encountered at r=1.35463683e+00 (|T^5| = 9.01554017e+01)
==> Suspected discontinuity encountered at r=1.36463683e+00 (|T^5| = 8.69425054e+01)
==> Suspected discontinuity encountered at r=1.37463683e+00 (|T^5| = 8.37116092e+01)
==> Suspected discontinuity encountered at r=1.38463683e+00 (|T^5| = 8.03304403e+01)
==> Suspected discontinuity encountered at r=1.39463683e+00 (|T^5| = 7.66504816e+01)
==> Suspected discontinuity encountered at r=1.40463683e+00 (|T^5| = 7.25345203e+01)
==> Suspected discontinuity encountered at r=1.41463683e+00 (|T^5| = 6.78811660e+01)
==> Suspected discontinuity encountered at r=1.42463683e+00 (|T^5| = 6.26201283e+01)
==> Suspected discontinuity encountered at r=1.43463683e+00 (|T^5| = 5.67774366e+01)
==> Suspected discontinuity encountered at r=1.44463683e+00 (|T^5| = 5.04809371e+01)
==> Suspected discontinuity encountered at r=1.45463683e+00 (|T^5| = 4.38680035e+01)
==> Suspected discontinuity encountered at r=1.46463683e+00 (|T^5| = 3.70819148e+01)
==> Suspected discontinuity encountered at r=1.47463683e+00 (|T^5| = 3.02466271e+01)
==> Suspected discontinuity encountered at r=1.48463683e+00 (|T^5| = 2.34703705e+01)
==> Suspected discontinuity encountered at r=1.49463683e+00 (|T^5| = 1.68503179e+01)
==> Suspected discontinuity encountered at r=1.50463683e+00 (|T^5| = 1.04716803e+01)
==> Suspected discontinuity encountered at r=1.51463683e+00 (|T^5| = 4.40597547e+00)
==> Suspected discontinuity encountered at r=1.52463683e+00 (|T^5| = 1.28834137e+00)
==> Suspected discontinuity encountered at r=1.53463683e+00 (|T^5| = 6.56108540e+00)
==> Suspected discontinuity encountered at r=1.54463683e+00 (|T^5| = 1.13689532e+01)
==> Suspected discontinuity encountered at r=1.55463683e+00 (|T^5| = 1.56774419e+01)
==> Suspected discontinuity encountered at r=1.56463683e+00 (|T^5| = 1.94625331e+01)
==> Suspected discontinuity encountered at r=1.57463683e+00 (|T^5| = 2.27068711e+01)
==> Suspected discontinuity encountered at r=1.58463683e+00 (|T^5| = 2.53962883e+01)
==> Suspected discontinuity encountered at r=1.59463683e+00 (|T^5| = 2.75205983e+01)
==> Suspected discontinuity encountered at r=1.60463683e+00 (|T^5| = 2.90767058e+01)
==> Suspected discontinuity encountered at r=1.61463683e+00 (|T^5| = 3.00741121e+01)
==> Suspected discontinuity encountered at r=1.62463683e+00 (|T^5| = 3.05313116e+01)
==> Suspected discontinuity encountered at r=1.63463683e+00 (|T^5| = 3.05067269e+01)
==> Suspected discontinuity encountered at r=1.64463683e+00 (|T^5| = 3.01008749e+01)
==> Suspected discontinuity encountered at r=1.65463683e+00 (|T^5| = 2.94154062e+01)
==> Suspected discontinuity encountered at r=1.66463683e+00 (|T^5| = 2.85513543e+01)
==> Suspected discontinuity encountered at r=1.67463683e+00 (|T^5| = 2.75937765e+01)
==> Suspected discontinuity encountered at r=1.68463683e+00 (|T^5| = 2.66091732e+01)
==> Suspected discontinuity encountered at r=1.69463683e+00 (|T^5| = 2.56329264e+01)
==> Suspected discontinuity encountered at r=1.70463683e+00 (|T^5| = 2.46532058e+01)
==> Suspected discontinuity encountered at r=1.71463683e+00 (|T^5| = 2.36327564e+01)
==> Suspected discontinuity encountered at r=1.72463683e+00 (|T^5| = 2.25284832e+01)
==> Suspected discontinuity encountered at r=1.73463683e+00 (|T^5| = 2.12990950e+01)
==> Suspected discontinuity encountered at r=1.74463683e+00 (|T^5| = 1.99142820e+01)
==> Suspected discontinuity encountered at r=1.75463683e+00 (|T^5| = 1.83544930e+01)
==> Suspected discontinuity encountered at r=1.76463683e+00 (|T^5| = 1.66284248e+01)
==> Suspected discontinuity encountered at r=1.77463683e+00 (|T^5| = 1.47732469e+01)
==> Suspected discontinuity encountered at r=1.78463683e+00 (|T^5| = 1.28285792e+01)
==> Suspected discontinuity encountered at r=1.79463683e+00 (|T^5| = 1.08370115e+01)
==> Suspected discontinuity encountered at r=1.80463683e+00 (|T^5| = 8.83590678e+00)
==> Suspected discontinuity encountered at r=1.81463683e+00 (|T^5| = 6.85687796e+00)
==> Suspected discontinuity encountered at r=1.82463683e+00 (|T^5| = 4.92731239e+00)
==> Suspected discontinuity encountered at r=1.83463683e+00 (|T^5| = 3.07158333e+00)
==> Suspected discontinuity encountered at r=1.84463683e+00 (|T^5| = 1.31098810e+00)
==> Suspected discontinuity encountered at r=1.86463683e+00 (|T^5| = 1.85973391e+00)
==> Suspected discontinuity encountered at r=1.87463683e+00 (|T^5| = 3.24515772e+00)
==> Suspected discontinuity encountered at r=1.88463683e+00 (|T^5| = 4.48396749e+00)
==> Suspected discontinuity encountered at r=1.89463683e+00 (|T^5| = 5.56883947e+00)
==> Suspected discontinuity encountered at r=1.90463683e+00 (|T^5| = 6.49505346e+00)
==> Suspected discontinuity encountered at r=1.91463683e+00 (|T^5| = 7.25986420e+00)
==> Suspected discontinuity encountered at r=1.92463683e+00 (|T^5| = 7.86155904e+00)
==> Suspected discontinuity encountered at r=1.93463683e+00 (|T^5| = 8.29952940e+00)
==> Suspected discontinuity encountered at r=1.94463683e+00 (|T^5| = 8.57635427e+00)
==> Suspected discontinuity encountered at r=1.95463683e+00 (|T^5| = 8.69768495e+00)
==> Suspected discontinuity encountered at r=1.96463683e+00 (|T^5| = 8.68107228e+00)
==> Suspected discontinuity encountered at r=1.97463683e+00 (|T^5| = 8.55572826e+00)
==> Suspected discontinuity encountered at r=1.98463683e+00 (|T^5| = 8.35053806e+00)
==> Suspected discontinuity encountered at r=1.99463683e+00 (|T^5| = 8.09426524e+00)
==> Suspected discontinuity encountered at r=2.00463683e+00 (|T^5| = 7.81161808e+00)
==> Suspected discontinuity encountered at r=2.01463683e+00 (|T^5| = 7.52205548e+00)
==> Suspected discontinuity encountered at r=2.02463683e+00 (|T^5| = 7.23574217e+00)
==> Suspected discontinuity encountered at r=2.03463683e+00 (|T^5| = 6.94921918e+00)
==> Suspected discontinuity encountered at r=2.04463683e+00 (|T^5| = 6.65216388e+00)
==> Suspected discontinuity encountered at r=2.05463683e+00 (|T^5| = 6.33283055e+00)
==> Suspected discontinuity encountered at r=2.06463683e+00 (|T^5| = 5.97976027e+00)
==> Suspected discontinuity encountered at r=2.07463683e+00 (|T^5| = 5.58427083e+00)
==> Suspected discontinuity encountered at r=2.08463683e+00 (|T^5| = 5.14084264e+00)
==> Suspected discontinuity encountered at r=2.09463683e+00 (|T^5| = 4.65221942e+00)
==> Suspected discontinuity encountered at r=2.10463683e+00 (|T^5| = 4.12911321e+00)
==> Suspected discontinuity encountered at r=2.11463683e+00 (|T^5| = 3.58253118e+00)
==> Suspected discontinuity encountered at r=2.12463683e+00 (|T^5| = 3.02417253e+00)
==> Suspected discontinuity encountered at r=2.13463683e+00 (|T^5| = 2.46452691e+00)
==> Suspected discontinuity encountered at r=2.14463683e+00 (|T^5| = 1.91268148e+00)
==> Suspected discontinuity encountered at r=2.15463683e+00 (|T^5| = 1.37631728e+00)
==> Suspected discontinuity encountered at r=2.21463683e+00 (|T^5| = 1.21576737e+00)
==> Suspected discontinuity encountered at r=2.22463683e+00 (|T^5| = 1.51091027e+00)
==> Suspected discontinuity encountered at r=2.23463683e+00 (|T^5| = 1.76177794e+00)
==> Suspected discontinuity encountered at r=2.24463683e+00 (|T^5| = 1.96774573e+00)
==> Suspected discontinuity encountered at r=2.25463683e+00 (|T^5| = 2.12864027e+00)
==> Suspected discontinuity encountered at r=2.26463683e+00 (|T^5| = 2.24462192e+00)
==> Suspected discontinuity encountered at r=2.27463683e+00 (|T^5| = 2.31654804e+00)
==> Suspected discontinuity encountered at r=2.28463683e+00 (|T^5| = 2.34600458e+00)
==> Suspected discontinuity encountered at r=2.29463683e+00 (|T^5| = 2.33788867e+00)
==> Suspected discontinuity encountered at r=2.30463683e+00 (|T^5| = 2.30032726e+00)
==> Suspected discontinuity encountered at r=2.31463683e+00 (|T^5| = 2.24126235e+00)
==> Suspected discontinuity encountered at r=2.32463683e+00 (|T^5| = 2.16848986e+00)
==> Suspected discontinuity encountered at r=2.33463683e+00 (|T^5| = 2.08871792e+00)
==> Suspected discontinuity encountered at r=2.34463683e+00 (|T^5| = 2.00731181e+00)
==> Suspected discontinuity encountered at r=2.35463683e+00 (|T^5| = 1.92712242e+00)
==> Suspected discontinuity encountered at r=2.36463683e+00 (|T^5| = 1.84725582e+00)
==> Suspected discontinuity encountered at r=2.37463683e+00 (|T^5| = 1.76495020e+00)
==> Suspected discontinuity encountered at r=2.38463683e+00 (|T^5| = 1.67712334e+00)
==> Suspected discontinuity encountered at r=2.39463683e+00 (|T^5| = 1.58084355e+00)
==> Suspected discontinuity encountered at r=2.40463683e+00 (|T^5| = 1.47387814e+00)
==> Suspected discontinuity encountered at r=2.41463683e+00 (|T^5| = 1.35474002e+00)
==> Suspected discontinuity encountered at r=2.42463683e+00 (|T^5| = 1.22412219e+00)
==> Suspected discontinuity encountered at r=2.43463683e+00 (|T^5| = 1.08489796e+00)
==> Suspected discontinuity encountered at r=5.87463683e+00 (|T^5| = 6.54029177e+00)
==> Suspected discontinuity encountered at r=5.88463683e+00 (|T^5| = 1.25604032e+01)
==> Suspected discontinuity encountered at r=5.89463683e+00 (|T^5| = 2.53596989e+00)
==> Suspected discontinuity encountered at r=5.90463683e+00 (|T^5| = 1.55080552e+01)
==> Suspected discontinuity encountered at r=5.91463683e+00 (|T^5| = 8.49500799e+00)
==> Suspected discontinuity encountered at r=5.92463683e+00 (|T^5| = 1.55740849e+00)
==> Suspected discontinuity encountered at r=5.93463683e+00 (|T^5| = 4.07495444e+00)
==> Suspected discontinuity encountered at r=5.94463683e+00 (|T^5| = 1.22483829e+01)
==> Suspected discontinuity encountered at r=5.95463683e+00 (|T^5| = 4.86578274e+01)
==> Suspected discontinuity encountered at r=5.96463683e+00 (|T^5| = 4.46936834e+02)
-----------------------------------------------------------------------------------------------------
DIMER Mg--Zn
-----------------------------------------------------------------------------------------------------
E n e r g y E x t r e m a
distance energy #iter #fn-calls warnings
Equilibrium separation: -8.81704688e-03 -5.21834335e+03 34 69 none
Cutoff separation: 5.99999999e+00 2.08859358e-15 20 22 none
WARNING: Equilibrium distance (0.00881704688072294 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 2.08859358e-15 yes
1st-Deriv -1.19032663e-01 ** NO **
2nd-Deriv 1.45752356e+00 ** NO **
3rd-Deriv -1.99799290e+01 ** NO **
C o n t i n u i t y
Checking continuity for r = [0.00441,6.00000] 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-MgZn.dat")
==> Suspected discontinuity encountered at r=2.44085234e-02 (|T^5| = 1.72387555e+02)
==> Suspected discontinuity encountered at r=3.44085234e-02 (|T^5| = 8.47860058e+00)
Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgZn.dat")
==> Suspected discontinuity encountered at r=2.44085234e-02 (|T^5| = 1.45096358e+05)
==> Suspected discontinuity encountered at r=3.44085234e-02 (|T^5| = 4.11186970e+03)
Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgZn.dat")
==> Suspected discontinuity encountered at r=2.44085234e-02 (|T^5| = 4.22977874e+07)
==> Suspected discontinuity encountered at r=3.44085234e-02 (|T^5| = 4.62167112e+06)
==> Suspected discontinuity encountered at r=4.44085234e-02 (|T^5| = 1.12337739e+00)
==> Suspected discontinuity encountered at r=8.44085234e-02 (|T^5| = 1.53112614e+00)
==> Suspected discontinuity encountered at r=9.44085234e-02 (|T^5| = 2.08593337e+00)
==> Suspected discontinuity encountered at r=1.04408523e-01 (|T^5| = 2.59940119e+00)
==> Suspected discontinuity encountered at r=1.14408523e-01 (|T^5| = 3.07702627e+00)
==> Suspected discontinuity encountered at r=1.24408523e-01 (|T^5| = 3.51657506e+00)
==> Suspected discontinuity encountered at r=1.34408523e-01 (|T^5| = 3.91933539e+00)
==> Suspected discontinuity encountered at r=1.44408523e-01 (|T^5| = 4.27688368e+00)
==> Suspected discontinuity encountered at r=1.54408523e-01 (|T^5| = 4.58706063e+00)
==> Suspected discontinuity encountered at r=1.64408523e-01 (|T^5| = 4.84102505e+00)
==> Suspected discontinuity encountered at r=1.74408523e-01 (|T^5| = 5.03677529e+00)
==> Suspected discontinuity encountered at r=1.84408523e-01 (|T^5| = 5.16756245e+00)
==> Suspected discontinuity encountered at r=1.94408523e-01 (|T^5| = 5.23333779e+00)
==> Suspected discontinuity encountered at r=2.04408523e-01 (|T^5| = 5.22948623e+00)
==> Suspected discontinuity encountered at r=2.14408523e-01 (|T^5| = 5.15753012e+00)
==> Suspected discontinuity encountered at r=2.24408523e-01 (|T^5| = 5.01483532e+00)
==> Suspected discontinuity encountered at r=2.34408523e-01 (|T^5| = 4.80896551e+00)
==> Suspected discontinuity encountered at r=2.44408523e-01 (|T^5| = 4.54801966e+00)
==> Suspected discontinuity encountered at r=2.54408523e-01 (|T^5| = 4.24539462e+00)
==> Suspected discontinuity encountered at r=2.64408523e-01 (|T^5| = 3.91057794e+00)
==> Suspected discontinuity encountered at r=2.74408523e-01 (|T^5| = 3.55618166e+00)
==> Suspected discontinuity encountered at r=2.84408523e-01 (|T^5| = 3.18957738e+00)
==> Suspected discontinuity encountered at r=2.94408523e-01 (|T^5| = 2.82112683e+00)
==> Suspected discontinuity encountered at r=3.04408523e-01 (|T^5| = 2.45609741e+00)
==> Suspected discontinuity encountered at r=3.14408523e-01 (|T^5| = 2.10250460e+00)
==> Suspected discontinuity encountered at r=3.24408523e-01 (|T^5| = 1.76381233e+00)
==> Suspected discontinuity encountered at r=3.34408523e-01 (|T^5| = 1.44474772e+00)
==> Suspected discontinuity encountered at r=3.44408523e-01 (|T^5| = 1.14419428e+00)
==> Suspected discontinuity encountered at r=4.54408523e-01 (|T^5| = 1.08667734e+00)
==> Suspected discontinuity encountered at r=4.64408523e-01 (|T^5| = 1.21056371e+00)
==> Suspected discontinuity encountered at r=4.74408523e-01 (|T^5| = 1.32019837e+00)
==> Suspected discontinuity encountered at r=4.84408523e-01 (|T^5| = 1.41495445e+00)
==> Suspected discontinuity encountered at r=4.94408523e-01 (|T^5| = 1.49211428e+00)
==> Suspected discontinuity encountered at r=5.04408523e-01 (|T^5| = 1.55125762e+00)
==> Suspected discontinuity encountered at r=5.14408523e-01 (|T^5| = 1.59028067e+00)
==> Suspected discontinuity encountered at r=5.24408523e-01 (|T^5| = 1.60923025e+00)
==> Suspected discontinuity encountered at r=5.34408523e-01 (|T^5| = 1.60667173e+00)
==> Suspected discontinuity encountered at r=5.44408523e-01 (|T^5| = 1.58323621e+00)
==> Suspected discontinuity encountered at r=5.54408523e-01 (|T^5| = 1.53813397e+00)
==> Suspected discontinuity encountered at r=5.64408523e-01 (|T^5| = 1.47376833e+00)
==> Suspected discontinuity encountered at r=5.74408523e-01 (|T^5| = 1.39257043e+00)
==> Suspected discontinuity encountered at r=5.84408523e-01 (|T^5| = 1.29875421e+00)
==> Suspected discontinuity encountered at r=5.94408523e-01 (|T^5| = 1.19525816e+00)
==> Suspected discontinuity encountered at r=6.04408523e-01 (|T^5| = 1.08602054e+00)
Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgZn.dat")
==> Suspected discontinuity encountered at r=2.44085234e-02 (|T^5| = 9.69464198e+08)
==> Suspected discontinuity encountered at r=3.44085234e-02 (|T^5| = 1.93052812e+09)
==> Suspected discontinuity encountered at r=4.44085234e-02 (|T^5| = 7.19269890e+03)
==> Suspected discontinuity encountered at r=5.44085234e-02 (|T^5| = 6.95765810e+03)
==> Suspected discontinuity encountered at r=6.44085234e-02 (|T^5| = 6.72223049e+03)
==> Suspected discontinuity encountered at r=7.44085234e-02 (|T^5| = 6.48576764e+03)
==> Suspected discontinuity encountered at r=8.44085234e-02 (|T^5| = 6.24009264e+03)
==> Suspected discontinuity encountered at r=9.44085234e-02 (|T^5| = 5.97391062e+03)
==> Suspected discontinuity encountered at r=1.04408523e-01 (|T^5| = 5.67577877e+03)
==> Suspected discontinuity encountered at r=1.14408523e-01 (|T^5| = 5.33683562e+03)
==> Suspected discontinuity encountered at r=1.24408523e-01 (|T^5| = 4.95038874e+03)
==> Suspected discontinuity encountered at r=1.34408523e-01 (|T^5| = 4.51685347e+03)
==> Suspected discontinuity encountered at r=1.44408523e-01 (|T^5| = 4.04409473e+03)
==> Suspected discontinuity encountered at r=1.54408523e-01 (|T^5| = 3.54182599e+03)
==> Suspected discontinuity encountered at r=1.64408523e-01 (|T^5| = 3.02161933e+03)
==> Suspected discontinuity encountered at r=1.74408523e-01 (|T^5| = 2.49368487e+03)
==> Suspected discontinuity encountered at r=1.84408523e-01 (|T^5| = 1.96668908e+03)
==> Suspected discontinuity encountered at r=1.94408523e-01 (|T^5| = 1.44825107e+03)
==> Suspected discontinuity encountered at r=2.04408523e-01 (|T^5| = 9.45302945e+02)
==> Suspected discontinuity encountered at r=2.14408523e-01 (|T^5| = 4.63968387e+02)
==> Suspected discontinuity encountered at r=2.24408523e-01 (|T^5| = 9.26900801e+00)
==> Suspected discontinuity encountered at r=2.34408523e-01 (|T^5| = 4.14658040e+02)
==> Suspected discontinuity encountered at r=2.44408523e-01 (|T^5| = 8.04226950e+02)
==> Suspected discontinuity encountered at r=2.54408523e-01 (|T^5| = 1.15631687e+03)
==> Suspected discontinuity encountered at r=2.64408523e-01 (|T^5| = 1.46852224e+03)
==> Suspected discontinuity encountered at r=2.74408523e-01 (|T^5| = 1.73915094e+03)
==> Suspected discontinuity encountered at r=2.84408523e-01 (|T^5| = 1.96694005e+03)
==> Suspected discontinuity encountered at r=2.94408523e-01 (|T^5| = 2.15082570e+03)
==> Suspected discontinuity encountered at r=3.04408523e-01 (|T^5| = 2.29014353e+03)
==> Suspected discontinuity encountered at r=3.14408523e-01 (|T^5| = 2.38502966e+03)
==> Suspected discontinuity encountered at r=3.24408523e-01 (|T^5| = 2.43624925e+03)
==> Suspected discontinuity encountered at r=3.34408523e-01 (|T^5| = 2.44777452e+03)
==> Suspected discontinuity encountered at r=3.44408523e-01 (|T^5| = 2.42677653e+03)
==> Suspected discontinuity encountered at r=3.54408523e-01 (|T^5| = 2.38092282e+03)
==> Suspected discontinuity encountered at r=3.64408523e-01 (|T^5| = 2.31846670e+03)
==> Suspected discontinuity encountered at r=3.74408523e-01 (|T^5| = 2.24663753e+03)
==> Suspected discontinuity encountered at r=3.84408523e-01 (|T^5| = 2.17134423e+03)
==> Suspected discontinuity encountered at r=3.94408523e-01 (|T^5| = 2.09601284e+03)
==> Suspected discontinuity encountered at r=4.04408523e-01 (|T^5| = 2.02036027e+03)
==> Suspected discontinuity encountered at r=4.14408523e-01 (|T^5| = 1.94197264e+03)
==> Suspected discontinuity encountered at r=4.24408523e-01 (|T^5| = 1.85751928e+03)
==> Suspected discontinuity encountered at r=4.34408523e-01 (|T^5| = 1.76344547e+03)
==> Suspected discontinuity encountered at r=4.44408523e-01 (|T^5| = 1.65685457e+03)
==> Suspected discontinuity encountered at r=4.54408523e-01 (|T^5| = 1.53564684e+03)
==> Suspected discontinuity encountered at r=4.64408523e-01 (|T^5| = 1.40009530e+03)
==> Suspected discontinuity encountered at r=4.74408523e-01 (|T^5| = 1.25273777e+03)
==> Suspected discontinuity encountered at r=4.84408523e-01 (|T^5| = 1.09653989e+03)
==> Suspected discontinuity encountered at r=4.94408523e-01 (|T^5| = 9.35020503e+02)
==> Suspected discontinuity encountered at r=5.04408523e-01 (|T^5| = 7.71363407e+02)
==> Suspected discontinuity encountered at r=5.14408523e-01 (|T^5| = 6.08327236e+02)
==> Suspected discontinuity encountered at r=5.24408523e-01 (|T^5| = 4.48265658e+02)
==> Suspected discontinuity encountered at r=5.34408523e-01 (|T^5| = 2.93233936e+02)
==> Suspected discontinuity encountered at r=5.44408523e-01 (|T^5| = 1.45087813e+02)
==> Suspected discontinuity encountered at r=5.54408523e-01 (|T^5| = 5.41132142e+00)
==> Suspected discontinuity encountered at r=5.64408523e-01 (|T^5| = 1.24525693e+02)
==> Suspected discontinuity encountered at r=5.74408523e-01 (|T^5| = 2.43702543e+02)
==> Suspected discontinuity encountered at r=5.84408523e-01 (|T^5| = 3.51241278e+02)
==> Suspected discontinuity encountered at r=5.94408523e-01 (|T^5| = 4.46402938e+02)
==> Suspected discontinuity encountered at r=6.04408523e-01 (|T^5| = 5.28633709e+02)
==> Suspected discontinuity encountered at r=6.14408523e-01 (|T^5| = 5.97594924e+02)
==> Suspected discontinuity encountered at r=6.24408523e-01 (|T^5| = 6.53079907e+02)
==> Suspected discontinuity encountered at r=6.34408523e-01 (|T^5| = 6.94947445e+02)
==> Suspected discontinuity encountered at r=6.44408523e-01 (|T^5| = 7.23211567e+02)
==> Suspected discontinuity encountered at r=6.54408523e-01 (|T^5| = 7.38091012e+02)
==> Suspected discontinuity encountered at r=6.64408523e-01 (|T^5| = 7.40855842e+02)
==> Suspected discontinuity encountered at r=6.74408523e-01 (|T^5| = 7.33767642e+02)
==> Suspected discontinuity encountered at r=6.84408523e-01 (|T^5| = 7.19169836e+02)
==> Suspected discontinuity encountered at r=6.94408523e-01 (|T^5| = 6.99526395e+02)
==> Suspected discontinuity encountered at r=7.04408523e-01 (|T^5| = 6.77028329e+02)
==> Suspected discontinuity encountered at r=7.14408523e-01 (|T^5| = 6.53524264e+02)
==> Suspected discontinuity encountered at r=7.24408523e-01 (|T^5| = 6.30095146e+02)
==> Suspected discontinuity encountered at r=7.34408523e-01 (|T^5| = 6.06648461e+02)
==> Suspected discontinuity encountered at r=7.44408523e-01 (|T^5| = 5.82439112e+02)
==> Suspected discontinuity encountered at r=7.54408523e-01 (|T^5| = 5.56477977e+02)
==> Suspected discontinuity encountered at r=7.64408523e-01 (|T^5| = 5.27734846e+02)
==> Suspected discontinuity encountered at r=7.74408523e-01 (|T^5| = 4.95351810e+02)
==> Suspected discontinuity encountered at r=7.84408523e-01 (|T^5| = 4.58681172e+02)
==> Suspected discontinuity encountered at r=7.94408523e-01 (|T^5| = 4.17804045e+02)
==> Suspected discontinuity encountered at r=8.04408523e-01 (|T^5| = 3.73506420e+02)
==> Suspected discontinuity encountered at r=8.14408523e-01 (|T^5| = 3.26689595e+02)
==> Suspected discontinuity encountered at r=8.24408523e-01 (|T^5| = 2.78393366e+02)
==> Suspected discontinuity encountered at r=8.34408523e-01 (|T^5| = 2.29553623e+02)
==> Suspected discontinuity encountered at r=8.44408523e-01 (|T^5| = 1.81004569e+02)
==> Suspected discontinuity encountered at r=8.54408523e-01 (|T^5| = 1.33469751e+02)
==> Suspected discontinuity encountered at r=8.64408523e-01 (|T^5| = 8.75526290e+01)
==> Suspected discontinuity encountered at r=8.74408523e-01 (|T^5| = 4.37696966e+01)
==> Suspected discontinuity encountered at r=8.84408523e-01 (|T^5| = 2.57389744e+00)
==> Suspected discontinuity encountered at r=8.94408523e-01 (|T^5| = 3.56480321e+01)
==> Suspected discontinuity encountered at r=9.04408523e-01 (|T^5| = 7.05915964e+01)
==> Suspected discontinuity encountered at r=9.14408523e-01 (|T^5| = 1.02023713e+02)
==> Suspected discontinuity encountered at r=9.24408523e-01 (|T^5| = 1.29761993e+02)
==> Suspected discontinuity encountered at r=9.34408523e-01 (|T^5| = 1.53657995e+02)
==> Suspected discontinuity encountered at r=9.44408523e-01 (|T^5| = 1.73609162e+02)
==> Suspected discontinuity encountered at r=9.54408523e-01 (|T^5| = 1.89566332e+02)
==> Suspected discontinuity encountered at r=9.64408523e-01 (|T^5| = 2.01520599e+02)
==> Suspected discontinuity encountered at r=9.74408523e-01 (|T^5| = 2.09500464e+02)
==> Suspected discontinuity encountered at r=9.84408523e-01 (|T^5| = 2.13573858e+02)
==> Suspected discontinuity encountered at r=9.94408523e-01 (|T^5| = 2.14109512e+02)
==> Suspected discontinuity encountered at r=1.00440852e+00 (|T^5| = 2.11774088e+02)
==> Suspected discontinuity encountered at r=1.01440852e+00 (|T^5| = 2.07264684e+02)
==> Suspected discontinuity encountered at r=1.02440852e+00 (|T^5| = 2.01303763e+02)
==> Suspected discontinuity encountered at r=1.03440852e+00 (|T^5| = 1.94522857e+02)
==> Suspected discontinuity encountered at r=1.04440852e+00 (|T^5| = 1.87459343e+02)
==> Suspected discontinuity encountered at r=1.05440852e+00 (|T^5| = 1.80438161e+02)
==> Suspected discontinuity encountered at r=1.06440852e+00 (|T^5| = 1.73441904e+02)
==> Suspected discontinuity encountered at r=1.07440852e+00 (|T^5| = 1.66256499e+02)
==> Suspected discontinuity encountered at r=1.08440852e+00 (|T^5| = 1.58596779e+02)
==> Suspected discontinuity encountered at r=1.09440852e+00 (|T^5| = 1.50175922e+02)
==> Suspected discontinuity encountered at r=1.10440852e+00 (|T^5| = 1.40760542e+02)
==> Suspected discontinuity encountered at r=1.11440852e+00 (|T^5| = 1.30168773e+02)
==> Suspected discontinuity encountered at r=1.12440852e+00 (|T^5| = 1.18417993e+02)
==> Suspected discontinuity encountered at r=1.13440852e+00 (|T^5| = 1.05731135e+02)
==> Suspected discontinuity encountered at r=1.14440852e+00 (|T^5| = 9.23717452e+01)
==> Suspected discontinuity encountered at r=1.15440852e+00 (|T^5| = 7.86418008e+01)
==> Suspected discontinuity encountered at r=1.16440852e+00 (|T^5| = 6.48058078e+01)
==> Suspected discontinuity encountered at r=1.17440852e+00 (|T^5| = 5.10951775e+01)
==> Suspected discontinuity encountered at r=1.18440852e+00 (|T^5| = 3.77124613e+01)
==> Suspected discontinuity encountered at r=1.19440852e+00 (|T^5| = 2.48293815e+01)
==> Suspected discontinuity encountered at r=1.20440852e+00 (|T^5| = 1.25895306e+01)
==> Suspected discontinuity encountered at r=1.21440852e+00 (|T^5| = 1.11225803e+00)
==> Suspected discontinuity encountered at r=1.22440852e+00 (|T^5| = 9.50155101e+00)
==> Suspected discontinuity encountered at r=1.23440852e+00 (|T^5| = 1.91696328e+01)
==> Suspected discontinuity encountered at r=1.24440852e+00 (|T^5| = 2.78289626e+01)
==> Suspected discontinuity encountered at r=1.25440852e+00 (|T^5| = 3.54345990e+01)
==> Suspected discontinuity encountered at r=1.26440852e+00 (|T^5| = 4.19542706e+01)
==> Suspected discontinuity encountered at r=1.27440852e+00 (|T^5| = 4.73666953e+01)
==> Suspected discontinuity encountered at r=1.28440852e+00 (|T^5| = 5.16624608e+01)
==> Suspected discontinuity encountered at r=1.29440852e+00 (|T^5| = 5.48447439e+01)
==> Suspected discontinuity encountered at r=1.30440852e+00 (|T^5| = 5.69288748e+01)
==> Suspected discontinuity encountered at r=1.31440852e+00 (|T^5| = 5.79393435e+01)
==> Suspected discontinuity encountered at r=1.32440852e+00 (|T^5| = 5.79796080e+01)
==> Suspected discontinuity encountered at r=1.33440852e+00 (|T^5| = 5.72334020e+01)
==> Suspected discontinuity encountered at r=1.34440852e+00 (|T^5| = 5.58946393e+01)
==> Suspected discontinuity encountered at r=1.35440852e+00 (|T^5| = 5.41648581e+01)
==> Suspected discontinuity encountered at r=1.36440852e+00 (|T^5| = 5.22179326e+01)
==> Suspected discontinuity encountered at r=1.37440852e+00 (|T^5| = 5.01994959e+01)
==> Suspected discontinuity encountered at r=1.38440852e+00 (|T^5| = 4.81989099e+01)
==> Suspected discontinuity encountered at r=1.39440852e+00 (|T^5| = 4.62152458e+01)
==> Suspected discontinuity encountered at r=1.40440852e+00 (|T^5| = 4.41944976e+01)
==> Suspected discontinuity encountered at r=1.41440852e+00 (|T^5| = 4.20614404e+01)
==> Suspected discontinuity encountered at r=1.42440852e+00 (|T^5| = 3.97399233e+01)
==> Suspected discontinuity encountered at r=1.43440852e+00 (|T^5| = 3.71688752e+01)
==> Suspected discontinuity encountered at r=1.44440852e+00 (|T^5| = 3.43021120e+01)
==> Suspected discontinuity encountered at r=1.45440852e+00 (|T^5| = 3.11455105e+01)
==> Suspected discontinuity encountered at r=1.46440852e+00 (|T^5| = 2.77580955e+01)
==> Suspected discontinuity encountered at r=1.47440852e+00 (|T^5| = 2.42098309e+01)
==> Suspected discontinuity encountered at r=1.48440852e+00 (|T^5| = 2.05818050e+01)
==> Suspected discontinuity encountered at r=1.49440852e+00 (|T^5| = 1.69444003e+01)
==> Suspected discontinuity encountered at r=1.50440852e+00 (|T^5| = 1.33577586e+01)
==> Suspected discontinuity encountered at r=1.51440852e+00 (|T^5| = 9.87368740e+00)
==> Suspected discontinuity encountered at r=1.52440852e+00 (|T^5| = 6.53618154e+00)
==> Suspected discontinuity encountered at r=1.53440852e+00 (|T^5| = 3.38201923e+00)
==> Suspected discontinuity encountered at r=1.55440852e+00 (|T^5| = 2.26342430e+00)
==> Suspected discontinuity encountered at r=1.56440852e+00 (|T^5| = 4.71208449e+00)
==> Suspected discontinuity encountered at r=1.57440852e+00 (|T^5| = 6.89095367e+00)
==> Suspected discontinuity encountered at r=1.58440852e+00 (|T^5| = 8.79046168e+00)
==> Suspected discontinuity encountered at r=1.59440852e+00 (|T^5| = 1.04049510e+01)
==> Suspected discontinuity encountered at r=1.60440852e+00 (|T^5| = 1.17321174e+01)
==> Suspected discontinuity encountered at r=1.61440852e+00 (|T^5| = 1.27724019e+01)
==> Suspected discontinuity encountered at r=1.62440852e+00 (|T^5| = 1.35289000e+01)
==> Suspected discontinuity encountered at r=1.63440852e+00 (|T^5| = 1.40074804e+01)
==> Suspected discontinuity encountered at r=1.64440852e+00 (|T^5| = 1.42164005e+01)
==> Suspected discontinuity encountered at r=1.65440852e+00 (|T^5| = 1.41833382e+01)
==> Suspected discontinuity encountered at r=1.66440852e+00 (|T^5| = 1.39551984e+01)
==> Suspected discontinuity encountered at r=1.67440852e+00 (|T^5| = 1.35808582e+01)
==> Suspected discontinuity encountered at r=1.68440852e+00 (|T^5| = 1.31109346e+01)
==> Suspected discontinuity encountered at r=1.69440852e+00 (|T^5| = 1.25892637e+01)
==> Suspected discontinuity encountered at r=1.70440852e+00 (|T^5| = 1.20525774e+01)
==> Suspected discontinuity encountered at r=1.71440852e+00 (|T^5| = 1.15235792e+01)
==> Suspected discontinuity encountered at r=1.72440852e+00 (|T^5| = 1.10028508e+01)
==> Suspected discontinuity encountered at r=1.73440852e+00 (|T^5| = 1.04782528e+01)
==> Suspected discontinuity encountered at r=1.74440852e+00 (|T^5| = 9.93245081e+00)
==> Suspected discontinuity encountered at r=1.75440852e+00 (|T^5| = 9.34793925e+00)
==> Suspected discontinuity encountered at r=1.76440852e+00 (|T^5| = 8.71061849e+00)
==> Suspected discontinuity encountered at r=1.77440852e+00 (|T^5| = 8.00993721e+00)
==> Suspected discontinuity encountered at r=1.78440852e+00 (|T^5| = 7.24770417e+00)
==> Suspected discontinuity encountered at r=1.79440852e+00 (|T^5| = 6.43828620e+00)
==> Suspected discontinuity encountered at r=1.80440852e+00 (|T^5| = 5.59841848e+00)
==> Suspected discontinuity encountered at r=1.81440852e+00 (|T^5| = 4.74728086e+00)
==> Suspected discontinuity encountered at r=1.82440852e+00 (|T^5| = 3.90132293e+00)
==> Suspected discontinuity encountered at r=1.83440852e+00 (|T^5| = 3.07447382e+00)
==> Suspected discontinuity encountered at r=1.84440852e+00 (|T^5| = 2.27850548e+00)
==> Suspected discontinuity encountered at r=1.85440852e+00 (|T^5| = 1.52306717e+00)
==> Suspected discontinuity encountered at r=1.90440852e+00 (|T^5| = 1.42868128e+00)
==> Suspected discontinuity encountered at r=1.91440852e+00 (|T^5| = 1.82975314e+00)
==> Suspected discontinuity encountered at r=1.92440852e+00 (|T^5| = 2.16491616e+00)
==> Suspected discontinuity encountered at r=1.93440852e+00 (|T^5| = 2.43468847e+00)
==> Suspected discontinuity encountered at r=1.94440852e+00 (|T^5| = 2.64030102e+00)
==> Suspected discontinuity encountered at r=1.95440852e+00 (|T^5| = 2.78364953e+00)
==> Suspected discontinuity encountered at r=1.96440852e+00 (|T^5| = 2.86701269e+00)
==> Suspected discontinuity encountered at r=1.97440852e+00 (|T^5| = 2.89289704e+00)
==> Suspected discontinuity encountered at r=1.98440852e+00 (|T^5| = 2.86772212e+00)
==> Suspected discontinuity encountered at r=1.99440852e+00 (|T^5| = 2.80184749e+00)
==> Suspected discontinuity encountered at r=2.00440852e+00 (|T^5| = 2.70597576e+00)
==> Suspected discontinuity encountered at r=2.01440852e+00 (|T^5| = 2.59097747e+00)
==> Suspected discontinuity encountered at r=2.02440852e+00 (|T^5| = 2.46611798e+00)
==> Suspected discontinuity encountered at r=2.03440852e+00 (|T^5| = 2.33918284e+00)
==> Suspected discontinuity encountered at r=2.04440852e+00 (|T^5| = 2.21523408e+00)
==> Suspected discontinuity encountered at r=2.05440852e+00 (|T^5| = 2.09485880e+00)
==> Suspected discontinuity encountered at r=2.06440852e+00 (|T^5| = 1.97599666e+00)
==> Suspected discontinuity encountered at r=2.07440852e+00 (|T^5| = 1.85545457e+00)
==> Suspected discontinuity encountered at r=2.08440852e+00 (|T^5| = 1.73016011e+00)
==> Suspected discontinuity encountered at r=2.09440852e+00 (|T^5| = 1.59775184e+00)
==> Suspected discontinuity encountered at r=2.10440852e+00 (|T^5| = 1.45648900e+00)
==> Suspected discontinuity encountered at r=2.11440852e+00 (|T^5| = 1.30679846e+00)
==> Suspected discontinuity encountered at r=2.12440852e+00 (|T^5| = 1.15143129e+00)
==> Suspected discontinuity encountered at r=5.87440852e+00 (|T^5| = 1.31102614e+01)
==> Suspected discontinuity encountered at r=5.88440852e+00 (|T^5| = 2.29168875e+01)
==> Suspected discontinuity encountered at r=5.89440852e+00 (|T^5| = 1.15987730e+01)
==> Suspected discontinuity encountered at r=5.90440852e+00 (|T^5| = 3.44830576e+01)
==> Suspected discontinuity encountered at r=5.91440852e+00 (|T^5| = 1.91131641e+01)
==> Suspected discontinuity encountered at r=5.92440852e+00 (|T^5| = 2.42554304e+00)
==> Suspected discontinuity encountered at r=5.93440852e+00 (|T^5| = 2.38904252e+00)
==> Suspected discontinuity encountered at r=5.94440852e+00 (|T^5| = 2.34328783e+00)
==> Suspected discontinuity encountered at r=5.95440852e+00 (|T^5| = 2.27747748e+00)
==> Suspected discontinuity encountered at r=5.96440852e+00 (|T^5| = 1.97653069e+00)
=====================================================================================================
SUMMARY of Model Continuity Results Across All Dimers:
continuous
-----------------------------
Energy ** NO **
1st-Deriv ** NO **
2nd-Deriv ** NO **
3rd-Deriv ** NO **
=====================================================================================================
Continuity must be C^1 or higher to pass this verification check.
Grade: F
Comment: The model is C^-1 continuous. This means that the model has discontinuous energy.