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- From: "Guofeng Wang" <guofeng.wang@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] have difficulty in converging the calculation
- Date: Tue, 5 Dec 2006 11:40:38 -0500
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Hi, Anglade and others,
"iprcel" seems work well for my current case. However, I wonder what if I would like yo inlcude spin polarisation to the claculation. It says in the manual that "ipcel" could not be used together with spin polarisation. Any suggestions for that case. Thanks.
GF
On 11/22/06, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
Hi,
just try "iprcel"
(an be sure to have convergency both in term of k-point and ecut.)
regards
PMA--On 11/22/06, Guofeng Wang <guofeng.wang@gmail.com> wrote:Dear All,
I am trying to conduct an SCF calculation for Pt (111) surface. However, I have difficulty in getting convergence for my calculation. I have tried various "iscf" and "occopt" and failed. Would you please take a look and see if there are any problem in my input file? Any suggestions are welcome. Attached is my input file.
In addition, I get a comment in the log file. It reads as
"symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 2, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions."
What does it mean?
Thanks.
Best Regards,
Dr. Guofeng Wang
Pierre-Matthieu Anglade
- Re: [abinit-forum] have difficulty in converging the calculation, Guofeng Wang, 12/05/2006
- Re: [abinit-forum] have difficulty in converging the calculation, Anglade Pierre-Matthieu, 12/07/2006
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