The ABINIT Users Mailing List ( CLOSED )

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

You just have to use optcell together with strtarget.
By the way your the second person this week coming with stories of "no
answer from the forum". Yet neither me nor google can remember having
seen your question on constant pressure optimization... I wonder if
this is a forum bug. When did you post this question ? Are you sure it
has come up to the forum ?

regards

PMA

On Tue, Sep 16, 2008 at 9:58 PM, Xuan Luo <xuan.us@gmail.com> wrote:
> Dear PMA,
>
> Would you please quickly tell me how to set parameters to do fix pressure
> calculation?
>
> I couldn't get answer from forum.
>
> Thanks!
>
> Xuan
>
> On Wed, Sep 10, 2008 at 3:02 AM, Anglade Pierre-Matthieu <anglade@gmail.com>
> wrote:
>>
>> Well, it's not at all a selection of post. Just the first results when
>> you search for "iprcel" in the mailing list.
>> It is possible that one of them contains some nice explanations but
>> likely you'd better search yourself on the forum to find the most
>> suited information.
>>
>> regards
>>
>> PMA
>>
>> On Wed, Sep 10, 2008 at 4:45 AM, Xuan Luo <xuan.us@gmail.com> wrote:
>> > I can read all these links, thank you very much!
>> > I found one of the links is helpful.
>> >
>> > I am very impressed by your reply, so many helpful reply!
>> >
>> > Thanks a lot!
>> >
>> > Xuan
>> >
>> >
>> > On Tue, Sep 9, 2008 at 4:32 PM, Anglade Pierre-Matthieu
>> > <anglade@gmail.com>
>> > wrote:
>> >>
>> >> You must log in into the forum to be able to access those links. If
>> >> you don't remember your password just use this page as I did to
>> >> provide you wih an answer :
>> >> https://listes.sipr.ucl.ac.be/abinit.org/remindpasswd
>> >>
>> >> regards
>> >>
>> >> PMA
>> >>
>> >> On Tue, Sep 9, 2008 at 10:14 PM, Xuan Luo <xuan.us@gmail.com> wrote:
>> >> > Thank you! But I still couldn't see your links. I need to figure out
>> >> > this
>> >> > problem first.
>> >> >
>> >> > Anyway, thank you very much!
>> >> >
>> >> > Xuan
>> >> >
>> >> > On Tue, Sep 9, 2008 at 3:25 PM, Anglade Pierre-Matthieu
>> >> > <anglade@gmail.com>
>> >> > wrote:
>> >> >>
>> >> >> Well, from my computers the forum seems to work fine.  As well as
>> >> >> the
>> >> >> search options.
>> >> >> What is the problem on your side ?
>> >> >>
>> >> >> You can read :
>> >> >>
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-09/msg00011.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-08/msg00051.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-08/msg00046.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-07/msg00070.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-07/msg00067.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-07/msg00045.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-05/msg00057.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-05/msg00039.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-04/msg00107.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-01/msg00076.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2008-04/msg00055.html
>> >> >>
>> >> >>
>> >> >> https://listes.sipr.ucl.ac.be/abinit.org/arc/forum/2007-11/msg00056.html
>> >> >>
>> >> >>
>> >> >> On Tue, Sep 9, 2008 at 8:44 PM, Xuan Luo <xuan.us@gmail.com> wrote:
>> >> >> > Dear Anglade,
>> >> >> >
>> >> >> > Thank you for your information.
>> >> >> > For some reason, I couldn't check the archieves and forums, so
>> >> >> > please
>> >> >> > send
>> >> >> > me more detailed information, such as, something discussed before
>> >> >> > in
>> >> >> > the
>> >> >> > forum.
>> >> >> >
>> >> >> > Thank you very much!
>> >> >> >
>> >> >> > Xuan
>> >> >> >
>> >> >> >
>> >> >> >
>> >> >> > On 9/9/08, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
>> >> >> >>
>> >> >> >> Dear Xuan,
>> >> >> >>
>> >> >> >> > Who can help in our group?
>> >> >> >>
>> >> >> >> I guess I would be able to if you don't mind too much following
>> >> >> >> abinit
>> >> >> >> netiquette ( http://www.abinit.org/community/?text=netiquette )
>> >> >> >> in
>> >> >> >> order to provide all pieces of relevant information.
>> >> >> >> Otherwise, you can just try to use :
>> >> >> >> iprcel 141 with iscf 2
>> >> >> >> iprcel 45 with iscf 2 and a smaller value for diemix
>> >> >> >> iprcel 4x together with iscf 7 (recommended choice, x must be the
>> >> >> >> last
>> >> >> >> "converging" scf step when using iscf 7 and iprcel 49).
>> >> >> >> iprcel 14x together with iscf 7  if your case is really
>> >> >> >> difficult.
>> >> >> >>
>> >> >> >> regards
>> >> >> >>
>> >> >> >> PMA
>> >> >> >>
>> >> >> >> On Tue, Sep 9, 2008 at 4:19 PM, Xuan Luo <xuan.us@gmail.com>
>> >> >> >> wrote:
>> >> >> >> > Dear All,
>> >> >> >> >
>> >> >> >> > I am using extrapolar method to calculate 54-atom (metal)
>> >> >> >> > supercell.
>> >> >> >> >
>> >> >> >> > However, the simple mixing+extrapolar (iscf=2, iprcel=45)
>> >> >> >> > method
>> >> >> >> > doesn't
>> >> >> >> > converge at all.
>> >> >> >> > I also try iscf=7, npulayit=1, iprcel=47, the run didn't
>> >> >> >> > converge
>> >> >> >> > after
>> >> >> >> > 45
>> >> >> >> > steps.
>> >> >> >> >
>> >> >> >> > Who can help in our group?
>> >> >> >> >
>> >> >> >> > Thanks!
>> >> >> >> >
>> >> >> >> > Xuan
>> >> >> >> >
>> >> >> >>
>> >> >> >>
>> >> >> >>
>> >> >> >> --
>> >> >> >> Pierre-Matthieu Anglade
>> >> >> >
>> >> >> >
>> >> >>
>> >> >>
>> >> >>
>> >> >> --
>> >> >> Pierre-Matthieu Anglade
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Pierre-Matthieu Anglade
>> >
>> >
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>
>



-- 
Pierre-Matthieu Anglade