"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
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
>
>
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@lists.quantum-espresso.org)
Date: 27/11/1401 08:18
To: Quantum ESPRESSO
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/cel
Hello,
you can either use celldm — and in this case, do not forget to specify
celldm(1) — or you can use
CELL_PARAMETERS angstrom
but not both.
hth
On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:
I am trying to do a vc-relax calculation but I keep getting the error:
Err
Dear Iurii,
Hi and thanks.
Bests,
Mahmoud
- Original Message -
From: Iurii TIMROV via users (users@lists.quantum-espresso.org)
Date: 26/11/1401 13:43
To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum
(users@lists.quantum-espresso.org)
Subject: Re: [QE-users] on-site at
> Is there a philosophy behind this change?
No, it was just overlooked, here is the fix:
https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
In anything, there may be discrepancies in the cp.x code, which uses Hartree
a.u. (e=1 in those units). SB
On 15 Feb 2023, at 09:45, Lorenzo Bastonero wrote:
Dear Joseph,
In Ry a.u. the electric charge is sqrt(2), thus the units are correct.
Best,
Lorenzo
Lor
Dear Joseph,
In Ry a.u. the electric charge is sqrt(2), thus the units are correct.
Best,
Lorenzo
Lorenzo Bastonero
PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes
University
Dear Administrator:
I am a QE user. I am facing a question: the QE can calculate the vibration of
phonons (the detail results show in .dyn*). In .dyn* files, I can obtain the
detail displacement of different atoms. Now I want to ask that can I directly
read the phonon vibration of non-gamma poin
