[Wien] Need help to generate C2/c (#15) structure in Wien2K

[Peter Blaha]

cif2struct is most likely ok, but since you did not send cif and struct 
files, nobody can check it.

Yes, for C2/c cif2struct will interchange Y-Z; don't worry. Wien2k 
supports only one of the many equivalent settings.

On 2/26/19 8:15 AM, Enamul Haque wrote:
> Dear Dr. Peter Blaha (sir) and experts,
> 
> I have tried to import a cif file of experimental structure with space 
> group C2/c(#15) by using cif2struct script. This script interchanged Y-Z 
> (Beta into gamma) for Monoclinic lattice. I have tried to fixed it my 
> manually but initialization was failed. Is it error? The properties 
> studied by this way will be wrong?  I have found bandgap ~2.17 eV while 
> the experimental gap is 2.38 eV. The band structure calculated by using 
> PBE functional in VASP seems to have same features. Please confirm me 
> that is this method wrong or right?
> Thank you so much for your time.
> 
> Sincerely,
> Enamul Haque
> Mawlana Bhashani Science and Technology University
> Tangail, Bangladesh.
> Email: enamul at mailaps.org
> Cell: +8801831911133
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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