Dear admin,
Does e-ph coupling and usual phonon calculation in VASP support SOC+U? I'm able to run usual phonon calculation with 5.4.4 with SOC+U on without error, but not sure if the related tags are ignored or not.
Best,
Yujia
Electron-phonon coupling and phonon calculation for SOC+U system
Moderators: Global Moderator, Moderator
-
yujia_teng
- Newbie
- Posts: 18
- Joined: Thu May 25, 2023 6:24 pm
Electron-phonon coupling and phonon calculation for SOC+U system
-
ahampel
- Global Moderator
- Posts: 119
- Joined: Tue Feb 16, 2016 11:41 am
Re: Electron-phonon coupling and phonon calculation for SOC+U system
Hi Yujia,
thank you for reaching out to us on the official VASP forum.
Phonon calculations support SOC and +U and the combination and should show any problems. For electron-phonon coupling SOC is supported and tested. However, +U is not tested that much. It should work but please check results carefully, i.e. start with the simple LDAUTYPE=2 and you can compare a no U calculation with a calculation with U=0.01 or similar. Let us know if you encounter any problems.
Best,
Alex H.