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 <[email protected]> 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
G_18_ML.struct
Description: Binary data
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