[QE-users] It is possible to calculate DFPT+SOC+U in QE now?

[Iurii TIMROV]

Dear Jack,


Please indicate your affiliation (see more here: https://www.quantum-espresso.org/users-forum/).


> It is possible to calculate DFPT+SOC+U in QE now?


No, it is not implemented. Only DFPT+U without SOC is implemented.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of None <west_lifer at 163.com>
Sent: Friday, September 16, 2022 1:51:19 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] It is possible to calculate DFPT+SOC+U in QE now?

Dear Developers:
         I have a question about "It is possible to calculate DFPT+SOC+U in QE now?"
         Because some frontier research topics usually need to consider SOC effects, such as topological materials. And these works sometimes also need to consider Hubbard U for accurate calcualtions. So  How long will it take to achieve such kind of calculations, that is DFPT+SOC+U, and (EPC+SOC+U).


From Jack
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