[QE-users] cell_dofree

[Lorenzo Paulatto]

"volume"
It's written quite explicitly in input_pw.txt

On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users <users at lists.quantum-espresso.org> wrote:
>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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