[Wien] RMT - A question of a beginner.
Eli Kraisler
dftek2006 at yahoo.com
Fri Dec 1 16:01:05 CET 2006
Dear WIEN2k users,
I have started to use WIEN2k recently, and have the following question :
I have understood from the UG that the total energy that is computed
in WIEN slightly depends on the R_MT. That is the reason, in particular,
that calculations of the same material with different volumes should be performed
with a constant R_MT.
The question is : how does the total energy depend on R_MT ? Is it a numerical
effect (theoretically, R_MT must have no influence on the final result) ?
I saw that for fcc-Al a variation of R_MT = 1.5 ... 2.5 bring a change of ~1 mRy
to the total energy. Is it reasonable ? (Full input parameters info. can be provided on request)
If I want to minimize the influence of R_MT on the result, what are the relevant parameters to change ?
Thank you for your answers.
Eli.
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