[Wien] continuing: 'LAPW2' - semicore band-ranges too large, ghostbands ?

[shamik chakrabarti]

Dear Prof. Blaha,

                        Thank you for your response Sir. I have been able
to form single monolayer of Graphene. However while starting I get an
unusual error as can be viewed by STDOUT;
/usr/local/bin/btp2/hup: Not a directory.
STOP  LAPW0 END
grep: No match.
grep: No match.
grep: No match.

>   stop error

Please advice. I am attaching the struct file in this email.

On Mon, 4 Apr 2022 at 14:15, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Sir,
>               The two layers are separated by 18 Angstrom & hence there
> would be no interaction between these layers and the system should be
> equivalent to monolayer Graphene. The reason behind not using only one
> layer is that with monolayer with space group P1 provides states at Fermi
> energy for Graphene (as obtained using quantum espresso) while we should
> have zero states at Dirac points for Graphene. However, with space group
> P63_mmc (with two layers separated by 18 Angstrom) we are
> getting characteristic DOS of Graphene.
>
> Also, stoichiometry can be compared with the details as evident in the
> following paper.:
>
> DOI: 10.1039/C6RA00101G.
>
>
> Looking forward to your further advice.
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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