[QE-users] cell_dofree

[Mpayami]

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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