[Wien] setrmt and init_lapw

Mikhail Nestoklon nestoklon at gmail.com
Fri Mar 21 08:45:15 CET 2025


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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