[Pw_forum] How to get optimized celldm parameters?

[Alexey Akimov]

p.s. haven't seen this reply

----- Original Message -----
From: "Stefano de Gironcoli" <degironc at sissa.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Saturday, October 13, 2012 2:03:22 AM
Subject: Re: [Pw_forum] How to get optimized celldm parameters?

use ibrav=0 and specify the v1,v2,v3 in the CELL_PARAMETER card
stefano

On 10/13/2012 05:29 PM, Yura Vishnevskiy wrote:
> Hi all,
> I have a general question. Let's suppose I've done cell optimization and
> would like to restart calculation using optimized celldm parameters.
> What is the simplest way to extract them from pw.x log file? In case of
> a triclinic (ibrav=14) cell it does not look simple to convert printed
> in output components of v1, v2 and v3 to celldm parameters.
>
> Sincerely,
> Yura V. Vishnevskiy
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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-- 
Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu