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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