[Wien] optical properties

[shameem banu]

Thank you Prof.Blaha.




________________________________
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tue, 21 June, 2011 6:24:27 PM
Subject: Re: [Wien] optical properties

Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
> Dear WIEN2k users,
>
> I am using WIEN2k version 8. I am going to update to version 11.1.
>
> Using version 8, I have come across several research publications. So I tried 
>to calculate the optical propertiesof GaAs for which I used the structure file 
>given by this version.
> After fixing RMT, I did init_lapw and run_lapw . After running these two I 
>saved the files and then I did initso_lapw. ( *no inversion symmetry was 
>noted*)The two files case.inso
> and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
> I edited case.inso and I performed run_lapw -so. This stopped with error.
>
> The error given is:
>
> *L2main -QTL-B error
> *
>
> My inputs for *case.inso* are given below.
>
> WFFIL
> 4 0 0
> -10.0000 1.50000
> 0 0 1
> 0
> 0
>
> I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
>helps me in overcoming this problem in running OPTIC.
>
> Thanking you in advance.
>
> Banu
>
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671            FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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