[Wien] DOS with Spin-orbit coupling

[susanta mohanta]

Thank you Prof. Blaha for your prompt response. I actually meant x lapwso
(and inadvertently typed palwso ).

with sincere regards
Susanta

On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> Hi,
>
> I guess you mean   lapwso   when you typed    palwso.
>
>
> when you run    x lapwso -h    you can see all possible allowed switches.
>
> -dn is not allowed.
>
> In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins
> are always considered.
>
> A "better" switch would be   -sp, just indicating spinpolarization, but we
> opted for   -up to indicate that the system in spinpolarized and when you
> look into lapwso.def you will see both, vspup and dn is listed.
>
>
> When you run    x lapwso -dn   the script neglects   -dn and uses
> case.vsp (i.e. a non-spinpolarized potential), which does not exist in a
> spinpolarized calculation.
>
> So there is no error (in the program).
>
>
> Am 07.02.2024 um 11:16 schrieb susanta mohanta:
>
> Dear Prof Blaha and wien2k users.
>                                                       I am facing a
> problem while plotting dos with so. For up spin, all the commands are
> running but for dn spin
> x palwso -dn
>
> I am getting an error like
>  ERROR IN OPENING UNIT:          18
>         FILENAME:
>  CeMg_3.vsp
>
>
>
>                          STATUS: old          FORM:formatted
> OPEN FAILED
> 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> N.B: For dn spin all the steps are also not visible in interactive mode. I
> am using wien2k 23.1 version. In older versions, this problem was not
> there. I have checked the .vsp files and present for both spins. Any help
> in this regards would be appreciated.
>
> with regards
> Susanta
>
>
> *Dr. Susanta Kumar Mohanta*
> Assistant Professor in Physics
> Dept. of Basic Sciences
> Government College of Engineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
>
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
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-- 
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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