[Wien] Fw: Optical property calculation when spin orbit added

[Dr. K. C. Bhamu]

Hello,

I assume that you are still waiting for a response.
See below:


> But now when  "x opticc -so -orb -up " it keep crashing. I do not have
> case.vectorsoup file really. How I create it.?
>

Your command  "x opticc -so -orb -up" looks wrong. You have an extra c with
optic and -orb is not valid with optic.
It should be instead: x optic -so -up
[Possible switches with optic are: -c -up/-dn -so -p -hf ]

>
> ERROR:
>
> 'OPTIC' -  can't open unit: 10
>
>  'OPTIC' -  filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup
>
>  'OPTIC' -  status: OLD          form: UNFORMATTED
>
>
> I have case.inop in the folder. It is copied below. My system is
> orthorhombic, so I believe I have to get xx,yy,zz only.
>
> 99999 1       number of k-points, first k-point
> -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
> 3             number of choices (columns in *outmat): 2: hex or tetrag.
> case
> 1             Re xx
> 2             *Re yy*
> 3             Re zz
> OFF           ON/OFF   writes MME to unit 4
>

In your case.inop file, you forgot to mention Re yy.

>
>
> I have other two questions too. Sorry for too many questions. But I really
> need to get confirm these.
>
> 1. In my case I have all spin/Hubbard-U/SO. So do I need to add  "-so
> -orb" with kgen, lapw1 -up/dn and lapw2 -up/dn ?
>

You can not add -so with lapw1.
The possible switche with lapw1 and lapw2 are:

x lapw1 -c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr

x lapw2 x -c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf
-redklist -band

You can check by typing on terminal "x -h AAAA" where AAAA is name of the
programe.



> 02. When compare userguide(PG177) with interface, in w2web there is an
> additional step to add both spins before "kram". So if it needs how do I do
> that when I run the commands through terminal?
>
>
Simply run the command on terminal: addjoint-updn_lapw


> Thank you for your guidance.
> Chami
>
>
Regards
Bhamu

>
>
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