I found the following statement in release-notes:
New in 6.7 version:
* In vc-relax with Hubbard corrections, the final SCF calculation is done
by
reading atomic occupations from file produced during the vc-relax
(rather than recomputing them from scratch).
What are the advantages of this choice? Does it inform about possible
transition among metastable states?
Mahmoud
From: "Mahmoud Payami Shabestari" <[email protected]>
To: "[email protected]" <[email protected]>
Date: Wed, 30 Nov 2022 10:49:09 +0330
Subject: [QE-users] Last SCF step of a vc-relax job in DFT+U
Dear All,
Hi.
As far as I know from, in a vc-relax job for a normal system, when the
calculated pressure in the last scf (which starts with optimized lattice
parameters and atomic positions, while keeping other input values fixed) is
much higher than default 0.5kbar value, it implies that one has to increase
ecutwfc, ecutrho, ... until this large difference disappears.
In a DFT+U run, I encountered such a problem. But when I performed a
separate scf but with optimized cell parameters and atomic positions, I get
the optimized value for pressure say 0.01 kbar, which is perfect. I am using
QE-7.1.
Does it mean that in the last scf run of vc-relax the diagonalised
ocuupation matrices are used instead of the values specified in the input?
Thanks in advance.
Best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: [email protected]
Phone: +98 (0)21 82066504
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