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 <shamik15041...@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 <shamik15041...@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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