[Wien] query regarding c/a optimization curve

[shamik chakrabarti]

Dear Wien2k users,

                        We are ruining a simulation of a compound having an
orthorhombic structure for Na ion battery application. After c/a
optimization we get a curve as attached in this mail. Our query is whether
this type of curve is alright & we have to take the minima for further
calculation, or the curve has appeared due to having some unfeasible
structure/ wrong calculation.

  Any response in this regard is highly appreciated. 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/20200930/14e268d2/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 693184-21654.pdf
Type: application/pdf
Size: 4084 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200930/14e268d2/attachment.pdf>