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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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