[Wien] DOS with Spin-orbit coupling

[Peter Blaha]

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 ofEngineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
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
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240207/1f997436/attachment.htm>