[Pw_forum] How to get optimized celldm parameters?
YVVishnevsky at yandex.ru
Sun Oct 14 00:37:59 CEST 2012
Dear Stefano and Alexey,
thank you! The method you've suggested works perfectly.
On 10/13/2012 04:48 PM, Alexey Akimov wrote:
> 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
> 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.
>> Yura V. Vishnevskiy
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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