Dear Prof. Blaha
Thanks, the idea is to absorb molecules on surfaces, so in this case the
problem will not occur.
I used PRATT but without any success.
Thanks again.
Ricardo
-
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 924 98 59
598 2 929 06 48
Fax:598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
-
- Original Message -
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, August 02, 2010 11:40 AM
Subject: Re: [Wien] mBJ potential for molecules?
mBJ was designed for solids and it could well be that for a molecules the
procedure
to determine a proper c-value (average of grad rho/rho) does not work and
you get
unphysical values due to the vacuum region.
In such a case I can only recommend to remove case.in0_grr, and set
a proper grad rho/rho value in case.grr yourself.
A good estimate would be to set it to a similar value as a similar
bulk-system
(eg. diamond) would have.
Also: Make sure you modified case.inm and set PRATT mixing !
Ricardo Faccio schrieb:
Dear users
I've been working on the isolated molecule catechol
(http://en.wikipedia.org/wiki/Catechol) in order to see how mBJ affects
its HOMO-LUMO gap.
The initialization and convergence at GGA-PBE level went fine, obtaining a
energy gap of 4.0 eV in concordance with other DFT codes.
Afther this I proceeded in order to incorporate the modified Becke-Johnson
potential (MBJ), but I found several problems in determining the position
of the Fermi level. What we see is a clear problem of finding enough
eigenvalues, which arelower than the number of valence electrons.
Therefore we proceed according to the userguide by:
-changing the Fermi-Method (tetra, gauss and temp) - error persist
- changing Rmt to similar values increasing the lmax to12 - error persist
- increasing energy window in case.klist and case.in1c in order to catch
the lost eigenvalues - error persist
It seems to be a problem on a big change introduced by the mBJ potential
which induces important divergences iat the lapw1.
##
case.output1up
##
EIGENVALUES ARE:
1.44433591.48925781.80371091.84863281.8486328
1.89355471.93847661.9384766
1923 EIGENVALUES BELOW THE ENERGY -9.0
The problem always occurs in the first cycle of the mBJ procedure after
lapw1, with few eigenvalues as you can see.
I succeed applying this methodology to bulk systems such as TiO2.
Any suggestion?
Best regards
Ricardo
-
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy mailto:rfaccio at fq.edu.uy
Phone: 598 2 924 98 59
598 2 929 06 48
Fax:598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
-
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--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/theochem/
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