Hi Zahra,
The following structure file worked fine for me with a zero gap up to
the numerical
precision of 1 micro eV having 33x33 K-points in the irreducible wedge.
Martin
graphene
H LAT
ien/attachments/20110628/57fba926/attachment.htm>
The momentum matrix elements are produced by optic program.
Depending on the version of wien2k it could be case.mommat or case.mommat2,
the symmetrized version of it is in case.symmat
regards
Robert Laskowski
On Tuesday 28 June 2011 07:33:58 Ramkumar Thapa wrote:
> Hi Wien2k users,
> Along wi
I mean that if the VBM and CBM occurs at GAMMA and you do not have this point
in your k-list, you won't get the right gap in your case zero.
regards
On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote:
> dear Robert I am a new user,
> I think I cannot understand your question.
> In fact I have t
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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Hi Zahra,
I think it was because of the symmetry you have used (CXY instead of
the hexagonal H).
Best,
Martin
2011/6/28 Zahra Talebi :
> Dear Martin
> I used the? struct that you had sent and I got a very good results,
> Can you tell me what was my fault.
> Thank you.
>
>
I`m having problemans with w2web and libmkl_intel_lp64.so
I compiled wien2k without any errors, but they reported errors during the
execution
WIENROOT/lapw0: error while loading shared libraries:
libmkl_intel_lp64.so: cannot open shared object file: No such file or
directory
/WIENROOT/w2web/hup: N
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