[Wien] Fwd: Ghost band error appeared after adding U to Sn for SnO2

[shamik chakrabarti]

---------- Forwarded message ---------
From: shamik chakrabarti <shamik15041981 at gmail.com>
Date: Sat, 25 Jan 2020 at 14:33
Subject: Ghost band error appeared after adding U to Sn for SnO2
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


Dear Wien2k users,

                         We have successfully completed the simulation of
SnS2 with GGA. However, the simulation show zero bandgap. Hence, we have
applied U=9 eV ( Ref:

 Phys. Chem. Chem. Phys., 2016, 18, 318) to d orbital of Sn.. The
simulation then get stuck with ghostband error. I am sending the struct
file, scf2 file & output2 file herewith this mail.

Looking forward to your reply. Thanks in advance.

with regards,


-- 
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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