[Wien] setrmt and init_lapw

[Peter Blaha]

The larger the RMTs are, the larger is the "linearization error".

Thus we have set certain limits for RMTs, depending on the required 
accuracy.
In setrmt this is 2.5 bohr.
In init_lapw with prec 2 and 3 this is further reduced to minimize any 
linearization error  (it does not make sense to use eg. a fully 
converged RKmax, but use large spheres (or a lousy k-mesh or a low 
L-VNS). The -prec XX  selection tries to balance these settings.

PS: The next   init_lapw will have a -noreduc option, since the HDLOs 
are quite efficient to reduce linearization errors also for larger spheres.
At the moment you would have to run:
init_lapw -prec 2
edit the struct file and increase rmt again.
x lstart
x dstart
run_lapw ....

PPS: For which atom happens the ghostband problem ??

Am 21.03.2025 um 08:45 schrieb Mikhail Nestoklon:
> Dear wien2k community,
> I am a bit confused about RMT settings when using init_lapw with "-prec" 
> switch.
> It seems, for "-prec 2n" or "-prec 3n" the script sets the RMT to its 
> minimal value. As a result, in one of my cases, simple "-prec 2n/3n" 
> results in ghostbands (problems caused by HDLO on one of atoms which is 
> automatically added due to small RMT).
> The setrmt script, as well as "-prec 1n", on the contrary, sets the 
> spheres close to maximum possible values.
> 
> What is the current strategy (and reasoning behind it) of the "-prec" 
> option on setting RMTs?
> 
> Thank you in advance.
> 
> Sincerely yours,
> Mikhail Nestoklon
> 
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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