---------- Forwarded message ---------
From: shamik chakrabarti <shamik15041...@gmail.com>
Date: Fri, 22 Apr 2022 at 15:18
Subject: Ghost band error
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Dear Wien2k users,
I have tried to optimize an Al doped structure
with GGA. In the second iteration it complains about Ghost band error
appearing due to Al s orbital (l=0). By default the energy parameter as set
in case.in1c is 0.3 Ry for s orbital of Al. I have checked the case.scf1 &
case.scf2 & found that the energy parameter for Al s is ~ - 0.29 Ry.
Henceforth, I have modified the case.in1c and replaced the energy parameter
of Al s to - 0.3 Ry & the calculation is running smoothly. My question is,
have I done the right?
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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