[Wien] What RKmax and k-points I should take for the system

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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