The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

As always, please follow nettiquette to get more useful help. If you
are doing a small gap system, it can happen that the phonon
perturbations make it metallic, and you need to use metallic
occupations from the beginning. There is not much more anyone can tell
you without more real information.

Matthieu

On Thu, Jun 4, 2009 at 12:24 PM, St Druid <tq02ksu@gmail.com> wrote:
> Dear abinit users:
>
> I perform el-phon calculations using abinit 5.73 with GGA FHI pseudos.
>
> I am sure that the structure is reasonable, and fully relaxed using
> tight criteria tolvrs 1.0d-18.
> but when i am performing el-phon calculation, the gs calculation with
> tight criteria tolwfr 1.0d-16( even low to 1.0d-22) can not converge.
>
> I am wondering that what's wrong with the calculation. and why is the
> gs criteria tolwfr 1.0d-16 in el-phon, but tolvrs 1.0d-18 is phonon
> calculation.
>
> Regards.
>
> Thanks in advance.
>
> --
> B.W. Dong
> State Key Laboratory of Superhard Materials,
> Jilin University, Changchun, China. 130012
>
> tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500