Hello everyone,
I'm having some problems while modeling a Au cluster embedded with organic molecules using DFT. I divided my system in fragments and they converge normally, except for the geometry with the gold atoms. The calculation crashes after few minutes, with this error message:
Caching 1-el integrals
Rotation of axis
Time after variat. SCF: 10.1
Time prior to 1st pass: 10.1
Calculation failed to converge
------------------------------
Total DFT energy = -1266.929870285030
One electron energy = -6933.564657988991
Coulomb energy = 3495.147445437451
Exchange-Corr. energy = -132.476286200324
Nuclear repulsion energy = 2303.963628466834
Numeric. integr. density = 189.363633890303
Total iterative time = 178.8s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a 32.0 32.0
e+ 63.0 63.0
e- 0.0 0.0
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
The relevant parts of my code are:
geometry gold_atoms units angstroms print xyz
Au 6.12310 4.84578 -5.53734
Au 7.51336 3.65903 -3.10756
Au 4.85023 3.53199 -1.64584
Au 7.20854 4.97958 -0.38574
Au 5.81829 6.16632 -2.81553
Au 4.42805 7.35307 -5.24530
Au 3.45997 4.71874 -4.07563
Au 3.15516 6.03928 -1.35381
Au 5.51348 7.48686 -0.09372
Au 4.12323 8.67361 -2.52350
end
basis spherical
Au library SBKJC_VDZ_ECP
end
ECP ### SBKJC_VDZ_ECP basis set library
Au nelec 60
Au ul
1 4.3876300 -10.7235800
Au S
0 1.5563600 6.3561200
2 3.7159300 -364.4403900
2 4.0679200 428.1975300
Au P
0 1.1879800 4.4151800
2 3.0155100 -136.5755000
2 3.5958800 194.2053500
Au D
0 35.2500000 8.8819800
2 5.0230700 86.7661200
Au F
0 1.6888100 6.2160300
END
set geometry gold_atoms
dft
xc pbe0
grid fine
print low
vectors input atomic output gold_atoms.mo
end
task dft energy
Do anyone have some advice of what am I doing wrong? I've tried changing the grid, the xc function, the basis set, but none of these works. About the geometry, it is a cut from a Au55 cuboctahedron, so I would like to keep it that way. Any hints?
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