[Wien] Ghost band error

[shamik chakrabarti]

Dear Wien2k users,

                           I am trying to run a calculation of 72 atomic
unit cell & it shows Ghost band error at the first iteration.

In SCF2 file the following line indicates the error;

:WARN : QTL-B value eq.9283.65 in Band of energy  -3.30070  ATOM=    7  L=
 0

: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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200712/5077a1c7/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Li2NiPO4F_check.struct
Type: application/octet-stream
Size: 8442 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200712/5077a1c7/attachment.obj>