[Wien] Force optimization is not converging for a spinel compound

[shamik chakrabarti]

Dear wien2k users,

                         We are working on a AB2O4 type spinel compound of
space group Fd3m. After volume optimization (converged successfully) we
have started force minimization with PORT option first. But as the force
was not converged with that, we have set NEWT in case.inM file. However,
still for the first structure itself, force is not converging & the output
are displayed as "Force not converged" at the first structure itself.

So, what could be the causes and the solution/remedy for the same.


Any response in this regard will be very helpful for us.

Thanks in advance.

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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