[Pw_forum] How to get optimized celldm parameters?

Alexey Akimov aakimov at z.rochester.edu
Sat Oct 13 16:47:03 CEST 2012

Dear Yura,

I always use ibrav = 0 in combination with the CELL_PARAMETERS card. When you doing a variable-cell optimization, the CELL_PARAMETERS is always printed as well as atomic coordinates at each optimization iteration. So you can copy these data to you new input file with ibrav = 0 (although the first round of optimization could be done with your current input file with ibrav=14)

Good luck,

----- Original Message -----
From: "Yura Vishnevskiy" <YVVishnevsky at yandex.ru>
To: "pw forum" <pw_forum at pwscf.org>
Sent: Saturday, October 13, 2012 8:29:40 AM
Subject: [Pw_forum] How to get optimized celldm parameters?

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
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Pw_forum at pwscf.org

Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu 

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