I would first do the -fc convergence and only later the full structure optimization test.

On 02/22/2018 10:15 AM, Muhammad Shahzad Yasin wrote:
Respected Professor,

In context with your previous kind reply about my issue in RKmax and K-points.


   I saw your few replies but could not find the similar email.
Thanks for your detailed reply for my case.

Okay sir I will follow your advice regarding the convergence test. Previously I was focusing on the ENE convergence only.

My system has some free parameters and I need to optimize them.

My concern now is:

Should first I fix the RKmx and k-point for -fc convergence and then do a full structure optimization or vice versa?

As the structure is tetragonal and taking time on the i3 system.

Regards
Shahzad



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