[QE-developers] QE phonon dispersion calculation with PBE+SOC+U

[Timrov Iurii]

Dear Hong Tang,


  *
Is it possible to do the phonon dispersion calculations with PBE+SOC+U in QE?


  *
This cannot be done using the ph.x code because it is not implemented
  *
This can be done using Phonopy on top of PBE+SOC+U forces computed using pw.x (use the latest version of QE 7.3 or 7.3.1)


  *
If I want to do with phonopy for finite displacement, then both qe7.0 qe7.2 cannot calculate forces on atoms with PBE+SOC+U.

This can be done using the latest version of QE


  *
Can I do DFPT in QE for this?  I tried to do scf with PBE+SOC+U,in which lda_plus_u_kind=1.   However, both qe7.0and qe7.2 ran errors when doing ph.x.

No, this is not implemented


  *
With qe7.2, I do scf with PBE+SOC+U and with " HUBBARD (atomic)
  *
U Ti-3d 4.45D0
  *
however, the out file shows " Atomic wfc used for Hubbard projectors are orthogonalized ", it is strange. I used full relativistic pseudopotentials.

This is strange. Please try the latest version of QE and share the files if you still have a problem


  *
Can I do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U?

Yes. But try the latest version


  *   If I can do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U, then, can I proceed to do ph.x after it?

No, because DFPT+SOC+U is currently not implemented.

HTH

Greetings,
Iurii


----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Hong Tang <tanghong992 at gmail.com>
Sent: Saturday, April 20, 2024 00:54
To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
Subject: [QE-developers] QE phonon dispersion calculation with PBE+SOC+U

Dear QE team,

Is it possible to do the phonon dispersion calculations with PBE+SOC+U in QE?

I tried some calculations. It looks that:
1. If I want to do with phonopy for finite displacement, then both qe7.0 qe7.2 cannot calculate forces on atoms with PBE+SOC+U.
2. Can I do DFPT in QE for this?  I tried to do scf with PBE+SOC+U,in which lda_plus_u_kind=1.   However, both qe7.0and qe7.2 ran errors when doing ph.x.
3. With qe7.2, I do scf with PBE+SOC+U and with "
HUBBARD (atomic)
U Ti-3d 4.45D0
 "
however, the out file shows " Atomic wfc used for Hubbard projectors are orthogonalized ", it is strange. I used full relativistic pseudopotentials.
Can I do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U?

If I can do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U, then, can I proceed to do ph.x after it?

Please help!

Best,
Hong Tang
Researcher
Tulane University
New Orleans
USA
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