The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

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.

Unfortunately there is no thing that can prevent a computer bug to
corrupt your data. If you have checked that your Abinit binary works
fine with the self test ("make tests_acc" in the tests directory) and
checked that your input and output files, both, are correct there is
nothing else to do and you can only assume that your DEN file is not
corrupted and matches precisely your input.

> 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
>>
>>
>
>



-- 
Pierre-Matthieu Anglade