[Pw_forum] How to get optimized celldm parameters?
Stefano de Gironcoli
degironc at sissa.it
Sat Oct 13 11:03:22 CEST 2012
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
More information about the users