[Wien] Ghost band error in SnS2 continued....

[shamik chakrabarti]

Dear  Professor Laurence and wien2k users,

                                      with reference to my earlier mail on
SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and
corresponding band gap. The details are as follows;

U = 7 eV      RMT reduction 6%     Band gap = 1.460 eV
U = 8 eV      RMT reduction 15%    Band gap= 1.475 eV
U= 9 eV       RMT reduction 30%    Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as computed
earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also, whether
30% reduction of RMT  is acceptable???

Looking forward to further guidance from you.

with regards,

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