[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

[Dmitry Korotin]

Dear Jiaxu,
you are right - the stable espresso-5.0.3 crashes with my files (I didn't
commit any code to the svn a long long time - that's my fault).
Under the following link you can download the version of the code that just
skips "bad" k-points not stops on them. The code is based on QE 4.3 and
normal QE part (scf and nscf calculations) is not changed.
https://dl.dropboxusercontent.com/u/4415585/espresso_wf.tar.gz

> One more question: why choose the energy window from -17.5 to -6.45 eV?
If one needs to produce Wannier functions with C-py symmetry the energy
bands formed by that states should be chosen. The corresponding energy
interval is -17.5 to -6.45 eV.

If you wish to describe two energy bands near the Fermi level you better
use pz orbitals for projection (I have attached the input file for
wannier_ham.x). Anyway the projection procedure will fail on several
k-points.

As I understand, the best way in your case is to generate two Wannier
functions as a linear combination of C1-pz and C2-pz orbitals. Then one can
obtain a clear HOMO-LUMO orbitals. But such a linear combination is
impossible in wannier_ham.x code. You can try to use wannier90 for that
purpose.


2014-05-07 17:07 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>:

> Hi Dr. Dmitry Korotin
>
> Unfortunately, the same error still occurs using your input file....I used
> the 5.0.99 version (also tried 5.0.3 and SVN versions) and the NiO
> example runs all well.
>
> One more question: why choose the energy window from -17.5 to -6.45 eV?
>
> The related files are attached.
>
>
> *Wayne, Yan*
> *Division of Physics and Applied Physics*
> *School of Physical and Mathematical Sciences*
> *Nanyang Technological University, Singapore*
>
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>



-- 
С уважением,
Дмитрий Коротин

Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia
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