[QE-users] nscf with Hubbard

[Aleksandra Oranskaia]

Dear users and developers,

Are there any specific tricks for nscf with Hubbard corrections?

Strangely it takes a comparable amount of resources as scf. E.g. scf for 4
4 4 grid (for a huge cell) takes just a bit less time as scf for 2 2 2 ->
nscf 4 4 4. I am using the simplest correction (lda_plus_u_kind = 1) in
qe-6.4 (because I want to finish project with one version, not the most
new).

Thank you!
-- 
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

-- 

This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or have 
received this message in error, please notify me immediately and delete 
this message from your computer system. Any unauthorized use or 
distribution is prohibited. Please consider the environment before printing 
this email.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221108/6c2ad81f/attachment.html>