[Wien] 0.098 core electron leakage for Nb atom after lstart

[shamik chakrabarti]

Dear Wien2k users,

                  We are working on a Nb doped alloy, in which after lstart
(with -8.3 for stopping leakage of 0.22 Ni electron), an warning appears:
there is a leakage of 0.098 electron with no indication of energy level.

Now, whether 0.098 core leakage can be neglected & we can proceed with SCF
or we have to stop it by either increasing core-valance separation energy
or by increasing RMT (we have reduced 6% RMT initially as we want to do
volume optimization)?

There is another way of dealing with this problem by touch .lcore file for
SCF with core density superposition. Now, what this method of core density
superposition actually mean?

Any response in this regard will be fruitful for us.

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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