[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

[Peter Blaha]

No this sequence is not correct, although it does not explain the error 
after optic -so

The correct sequence is (as you can see with w2web (except the lapwso 
step, which will only be supported in the next release):
 > 1. x kgen
 > 2. x lapw1
 > 3. x lapwso
      x lapw2 -fermi -so
      x optic -so
      x joint
      x kram

A few comments:  If one is not sure whether a certain command should 
take -so or not, always use:

x command -h;  or in your case:  x optic -h, x joint -h, x kram -h

You will see that optic takes an optional -so switch, but joint and kram 
does no.

If you still get an error after optic -so, you need to check the error 
messages.

On 09/25/2014 08:32 AM, NARSIMHA RAO wrote:
> Dear Prof.Peter Blaha
>
> Thank you very much for your quick response...
>
> I fallowed the suggestion that you have given...my problem calculation of DOS with inclusion of spin orbit interaction  solved but optical properties calculation with spin orbit interaction giving the fallowing error...
>
> when I am calculating this optical properties I did the fallowing steps through terminal only..
>
> Please suggest me weather id did the correct procedure or not...
> steps fallowed
> 1. x kgen
> 2. x lapw1
> 3. x lapwso
> 3. x optic -so
> after this step i got an error saying that optics.def failed...then I
> carried out my calculation with out so in x optic...it did with out
> showing any error....then i continued as fallows...
> 3. x optic
> 4. x joint -so
> 5. x kram -so
>
> with out any error calculation completed....please suggest me weather i
> did the correct procedure or incorrect......please suggest me where
> should i do corrections.....
>
> Thanking you in advance...
>
> --
> /With Warm Regards
>
> /
> /*Elaprolu.Narsimha Rao,*
> /
>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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