[QE-users] cell_dofree

[Mpayami]

Dear Sheharyar,

Thank you for your comment.
I am somewhat familiar with pwtk which uses scripts to do some jobs automatically.
But I think the proper option should be available.

Bests,
Mahmoud



----- Original Message -----
From: Mr. Sheharyar Pervez RA FES (sheharyar at giki.edu.pk)
Date: 27/11/1401 11:17
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org), Mpayami (mpayami at aeoi.org.ir)
Subject: Re: [QE-users] cell_dofree

pwtk is what you want.
http://pwtk.ijs.si/tutorial.html
A tutorial is available here, roughly three hours into the video:
https://youtu.be/qdY4kCWn_5M?list=PLYc-eBoIpXTKzdsiw02gmAt8cnOe011Ue&t=11119

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mpayami via users <users at lists.quantum-espresso.org>
Sent: Thursday, February 16, 2023 11:48 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject:Re: [QE-users] cell_dofree
 
In other words, I would like to do a general (not cubic ibrav=1) vc-relax, with the constraint of keeping the space group. Just scale the axes uniformly.

Mahmoud



----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 27/11/1401 08:18
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] cell_dofree


Dear QE Users and Developers

Hi.
I would like to do a constrained vc-relax such that only celldm(1) moves but all other celldm(2), ..., celldm(6) keep fixed.
I did not find the case in "cell_dofree" or maybe I am confused with the explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
and still confused.
Could anybody please help to identify the proper option?
Thanks in advance.

Best regards,


Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------

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effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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