[Wien] Ghost band error

shamik chakrabarti shamik15041981 at gmail.com
Sat Sep 18 12:37:46 CEST 2021


Dear Wien2k users,

                 I want to run a volume optimization for LiFePO4. However,
at the first iteration it shows a Ghost Band error. I have attached the
struct file (both initial & -2% decreased volume struct) herewith this mail.

Thanks in advance.

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/20210918/3a3d4911/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LFP_opt.struct
Type: application/octet-stream
Size: 7581 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210918/3a3d4911/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LFP_opt_initial.struct
Type: application/octet-stream
Size: 7600 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210918/3a3d4911/attachment-0001.obj>


More information about the Wien mailing list