The error check is there also for v.6.4.1. What might have happened is that
the flag "ldftd3" was not written to the data file, though
Paolo
On Tue, Feb 22, 2022 at 6:52 PM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:
> Dear Paolo,
>
> thanks for the replay. I verified and
Dear Paolo,
thanks for the replay. I verified and in QE 7.0 the error is printed correctly
and the calculation stops. This is not the case for the 6.4.1 version (just a
warning for the other users).
Best regards,
Lorenzo
- Mail original -
De: "Paolo Giannozzi"
À: "Antonio Lorenzo
You may also look into the pseudopotential file and see if it contains
an l=3 channel among valence electrons. If I'm reading everything
correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons
Generated using "atomic" code by A. Dal Corso v.6.2.2
Author: ADC
Generation
On Tue, Feb 22, 2022 at 9:38 AM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:
I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of
Dear Giuseppe,
Thank you for your reply.
I'll check the PDOS to see its components and post the result
(and the input file for the scf) in the next email.
敬具
Best regards
---
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering,
In the ph.x output file there are no indications that something went wrong. And
the error/output file generated by the cluster system that I use is ok, no
messages about the use of Grimme-D3.
Regards,
Lorenzo
- Mail original -
De: "Dr. K. C. Bhamu"
À: "Antonio Lorenzo Mariano" ,
Dear Kazume
I think these 'ghost like bands' at 2 eV are irrelevant states
and should not appear in the band structure.
Or am I wrong?
Maybe a stupid question. Are they f-like states of Pr, not present as
valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential?
HTH
Giuseppe
If you check the output file or error file, you will see a message that
grimme-D3 correction is not implemented in ph.x.
I use grimme-D2 correction.
Regards
Bhamu
On Tue, Feb 22, 2022, 5:38 PM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:
> Dear QE users,
>
> I am running
Dear QE users,
I am running phonons calculations using QE 6.4. When I use PBE+D3, everything
converges without any warning or error message even if phq_readin.f90 is
supposed to complain because of the use of grimme-D3 correction. Am I computing
phonons with PBE-D3 or not?
Best regards,
