Why do you want to use LDA+U for LiCoO2? It’s trivalent nonmagnetic Co, GGA is
physically more justified then DFT+U.
Sent from a mobile device - please excuse typos.
> On Sep 27, 2023, at 03:11, Murat Aycibin wrote:
>
>
> Hi
> I am trying to perform LiCoO2 calculation using hubbard
Did you initialize with the "-sp" (spin-polarized) option ?
Did you run properly init_orb -orb ?
What is in the error files ?
Am 27.09.2023 um 09:10 schrieb Murat Aycibin:
Hi
I am trying to perform LiCoO2 calculation using hubbard methods. when
ı wanna do SCF run ı am using runsp_lapw -orb
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