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Re: [abinit-forum] have difficulty in converging the calculation

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] have difficulty in converging the calculation
Date: Wed, 22 Nov 2006 21:49:43 +0100
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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

have difficulty in converging the calculation, Guofeng Wang, 11/22/2006
- Re: [abinit-forum] have difficulty in converging the calculation, Anglade Pierre-Matthieu, 11/22/2006