Dear Prof. Blaha,
Thank you very much for your response.
On Fri, Jun 2, 2023 at 7:55 PM Peter Blaha wrote:
> During init_lapw (or x lstart) you can only select LDA, PBE, PBEsol or
> WC.
>
> After the initialization you have to edit case.in0 and put in your
> desired functional as
During init_lapw (or x lstart) you can only select LDA, PBE, PBEsol or WC.
After the initialization you have to edit case.in0 and put in your
desired functional as described in the UG.
Or, if using a hybrid functional, you should run init_hf ;
if using a mGGA (self-consistently) run
I am running WIEN2k version 21.1 on AMD Ryzen Threadripper 2990WX 32-Core
Processor, Linux CentOS.works.lan 4.18.0-240.22.1.el8_3.x86_64 #1 SMP Thu
Apr 8 19:01:30 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux, fortran compiler
gfortran.
I am running a bulk cubic BaTiO3 case using command x lstart.
3 matches
Mail list logo
