[QE-users] cell_dofree

[Mr. Sheharyar Pervez RA FES]

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
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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 -----
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From: Mpayami via users (users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>)
Date: 27/11/1401 08:18
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org<mailto: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<mailto:mpayami at aeoi.org.ir>
Phone: +98(0)2182066504
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