It is known and essential to keep RMTs constant within a series of
calculations. In the present case, I am doing mBJ calculations
(optimized structures from CASTEP) for AB2 type compound with set of
pressures ranging from 0 to 100 GPa, and my A-B
distance decreasing drastically. How can I avoid RMT problem???
The other thing is, how to avoid leak out of MT sphere with lower RMT
values???
Take your smallest volume (highest pressure), and let setrmt_lapw
determine the RMTs for that volume. Keep those for all other volumes. If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead (these are the
ones that are responsible for the leakage, and if they become valence
states their leakage does not matter any longer).
wien2k can to some extent cope with moderate core leakage (search the
usersguide for the meaning of .lcore ).
Please suggest me some references for choosing RMT's from lower mass to
higher mass.
setrmt_lapw does this for you. Some of the rules it uses, are described
in the FAQ : http://www.wien2k.at/reg_user/faq/rmt.html
A paper that describes a wien2k example (including technical details)
where the pressure is even three orders of magnitude larger (100 TPa)
can be found at http://dx.doi.org/10.1016/j.epsl.2011.09.045 .
Stefaan
Thanks in advance..
with regards
S. Appalakondaiah
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
