[Wien] optimized RKmax

[Peter Blaha]

I wrote this many many times in the mailing list:

When changing k-points or rkmax, or even samll changes in lattice 
parameters:

NEVER run the initialization again !!!!

Only when changing RMTs, you may need to re-initialize (although there 
are more clever ways (reduce_rmt_lapw or clminter, see UG) for small 
changes.


On 07/13/2015 08:51 AM, Seyyed Amir Abbas Emami wrote:
> ​dear users.
>
> I want to find the optimized value of RKmax and k-mesh for a half-metal
> compound. The charge convergence of the scf takes very long time and i
> want to use the old .clm for new one in finding RKmax or k-mesh process.
> When i save_lapw the old program and start new one by the previous .clm,
> is it necessery to run all of initial steps (i.e nn, sgroup, symmetry,
> lstart,...) for  changing k-point (or RKmax) or changing only the value
> of k-point (or RKmax) is sufficient.I 'm not sure of the accuracy of the
> latter results. Is there other solution for this problem.
>
> Best Regards.
>
>
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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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