[Wien] Ghost band error in Na2O

shamik chakrabarti Mon, 25 May 2020 02:16:48 -0700

Dear Wien2k users,
                               I have tried to simulate total energy of
Na2O after optimizing its volume. I have obtained Ghost band error at the
first cycle as;

'l2main' - QTL-B.GT.15., Ghostbands, check scf files

In SCF2 file the following line indicates the error;

:WARN : QTL-B value eq.  26.25 in Band of energy  -0.42234  ATOM=    2  L=
 1
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)

I am attaching the struct file herewith this mail.

Looking forward to hearing from you.

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

Na2O_E.struct
Description: Binary data

 

The answer

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20088.html