[Wien] query regarding c/a optimization curve

[Tomas Kana]

Dear Shamik,

I think you have very few calculated points.
five or ten times more calculated points would be OK.
Namely I would calculate some points close to the 
minimum of the fitted polynomial. 
Regards 
Tomas 

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










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