Dear Marcelo,
Thank you for your comment. I am already familiar with setting such mesh
points.
But, specifying "k-point density" is somewhat better in cases you have
relatively large lattice vector relaxations. Assigning just one value for
the density (instead of 6 values for nk1 nk2 nk3 sk1 sk2 sk3) will take care
of the number of k-points dynamically (in the course of relaxations).
Bests,
Mahmoud
From: Marcelo Falcão de Oliveira via users
<users@lists.quantum-espresso.org>
To: Mahmoud Payami Shabestari <mpay...@aeoi.org.ir>, Quantum ESPRESSO users
Forum <users@lists.quantum-espresso.org>
Date: Wed, 14 Dec 2022 15:06:58 -0300
Subject: Re: [QE-users] on k-point mesh
Dear Mahmoud,
Use this command:
K_POINT (automatic)
nk1 nk2 nk3 sk1 sk2 sk3
From pw.x manual:
automatic :
automatically generated uniform grid of k-points, i.e,
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.
For further details see:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487
Best regards,
Em qua., 14 de dez. de 2022 às 13:43, Mahmoud Payami Shabestari via users
<users@lists.quantum-espresso.org> escreveu:
Hi All.
I wonder if there is an option to specify the k-point mesh in BZ in the form
of uniform k-point density.
Any comments is highly appreciated.
Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
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and economic cooperation amongst peoples
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