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

[shamik chakrabarti]

Dear Prof. Blaha,

                     I have recompiled wien2k & now it is running fine.
Thank you Sir.

with regards,

On Tue, 5 Apr 2022 at 15:19, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


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