Obviously, for such a task you need to include spin-orbit coupling.
And then there is the package lapwdm which can do this.
Usually, it would give you S integrated over the occupied bands of the
BZ. Either you modify the code such that it prints the info also for
each k-point, or you can of c
I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put
correct :FER value in case.insp
On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Tran, Fabien,
> My system is semiconducting system having band gap 2 eV.
>
> Thanks and r
Dear Wien2K users,
Now my task consists in obtaining spin expectation values for each
valence electron state. In other words, <\psi S \psi> values.
Earlier I performed such task in other program package, that was
capable of outputting sets of Sx, Sy and Sz values for all valence
electrons
in e
Thanks Dr Gavin for the rich information and I will try to choose the
easiest way to do it.
Best regards
--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
___
dear wien2k users
i tryed to do onsit exact exchan i get this error
uplapw1_error 282uplapwdm_error 240
INILPW -cant open unit 18INILPW filename : case.vspupINILPW status :
old form: formated
lapw1 - INILPW aborded unsuccessfully
how can i get solution of this problem ???
dear wien2k users
i tryed to do onsit exact exchan i get this error
uplapw1_error 282uplapwdm_error 240
INILPW -cant open unit 18INILPW filename : case.vspupINILPW status :
old form: formated
lapw1 - INILPW aborded unsuccessfully
how can i get solution of this problem ???
You forgot -hf option with spaghetti:
x spaghetti -p -hf
Also, make sure that it is the last value of :FER in case.scf that you use in
case.insp.
From: Wien on behalf of Peeyush kumar
kamlesh
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-requ...@zeus.t
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