hysics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Gesendet: Dienstag, 11. Juli 2017 08:38
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Questions in "initso_lapw" when us
Some people use (or misuse ?) U also in nonmagnetic systems (band gap of
ZnO with a huge Zn-3d U).
In any case, as mentioned before, you have to use a spin-polarized setup
for LDA+U and if you want to restrict to zero magnetization (and save
time) you can use runsp_c_lapw -orb [-so].
From
A Hubbard U does not make much sense in a non spin polarized
calculation - and I seem to recall that this is mentioned in the UG.
Perhaps thinking of run_lapw?
username@usernamecomputer:~/Desktop$ run_lapw -h | grep orb
hup: Command not found.
-so ->run SCF including spin-orbit coupling
A Hubbard U does not make much sense in a non spin polarized calculation
- and I seem to recall that this is mentioned in the UG.
initso_lapw is, on the other hand, for spin-orbit interaction - there
the question if you have a spin polarized case makes sense. This is also
explained in the UG.
Dear wien2k users
I have a question that I'd like to discuss with you.
My purpose is to use LDA+U to treat no-magnetic system. So I use "runsp_c_lapw
-orb" to run my task, as told by the user_guide. And in "initso_lapw", it asks
me "do you have a spinpolarized case ?" and "do you want to use
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