[Wien] Spin polarised optical calculation with spin orbit

[Fred Nastos]

On July 22, 2004 09:11 am, Chukwuemeka Okoye wrote:
> Dear Wien users,
>
> I am calculating optical properties including spin polarization and
> spin-orbit using about 10,000k-points in the IBZ using Wien2k_04. I have
> followed the procedure in the UG. I successfully executed
>
> x optic -c -up -so
>
> However the file *.outmatup did not give expected values.
> This has made it impossible for me to go to the next stage.

Can you run it with less than 10,000 k-points in the IBZ.  Say 100 k-pts?
Can you provide your...
1) wien2k version
2) computer system information (platform and compiler)
2) case.struct
3) case.inop

FN

> I have attached a few lines of the *.outmatup file.
>
>
> Please , I am looking forward to your kind assistance
>
> C M I Okoye
>
>
>
>
>      3  Re <x><x>    Re <z><z>    Re <x><y>
>    KP:     1 NEMIN NEMAX :     1   40 dE:-5.00 2.20 K:         1
>       1   1???????????????????????????????????????
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>       1  20????????????