The ABINIT Users Mailing List ( CLOSED )

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

Hello Iwahori,

1) you do not specify which k-grid you want - you are probably using a
single k point...
2) your ecut is very low
3) O is electrophilic, so it is normal that much of the density goes
there. In these oxides you usually need semicore states for Ti and
maybe even Ba, as the normal valence electrons are stripped by O (as
you have seen).
4) toldfe is very low, but this should not be the problem for getting
a sensible density.

so broadly this may be due to lack of convergence or incomplete
pseudopotentials (there are a few with semicore states in the abinit
tables, but you should test these even more attentively than normal
ones). I don't really see how cut3d or xcrysden could be responsible
for what you see...

have fun

Matthieu

On Fri, May 29, 2009 at 8:41 AM, Iwahori <iwahori@murata.co.jp> wrote:
> Dear PMA
>
> Thank you for an answer.
> The DEN file is binary file. Therefore I cannot confirm whether contents are
> right.
> How will you confirm it?
> Best regards.
> ----
> IWAHORI
>
>
>
> PMA<anglade@gmail.com> at May 29, 2009
>>
>> Hi,
>>
>> Your abinit input file seems correct (yet with quite low ecut and
>> kptrlen, bu I guess you know) and you should get the complete density
>> in the DEN file. I wonder if you could have made a small mistake in
>> the input file of "cut3d" ? Have you checked it ?
>>
>> regards
>>
>> PMA
>>
>> 2009/5/29 Iwahori <iwahori@murata.co.jp>:
>>>
>>> Hello, abinit users.
>>>
>>> Electronic density of BaTiO3(cubic) wants to calculate. However, the
>>> calculation result of Cut3d has only oxygen. Please teach how the in file
>>> should have been improved.
>>> Please refer to an attached file.
>>>
>>> Best regards.
>>>
>>> -----
>>> yoshihiro IWAHORI
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>>
>>
>
>



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

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
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Mail : matthieu.jean.verstraete@gmail.com
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