As I told you before, the core-leakage is just a warning, because the
core-superposition will take care of this (if it happens for low-E
states due to very small spheres (as in this phosphate).
I suggest you use either -8 or -10.
You can compare calculations for either setting
Am 14.03.2014 17:40, schrieb Jinjan Ren:
Dear Peter Blaha:
My setrmt is Ga(1.86), P(1.28) and O(1.42).
the distance is consistent with that in ICSD.
since in the wien2k there is no C1c1 space group, I exchanged all the
parameters tween b and c. And press yes in the x sgroup to take the C1c1 space
group. By take any vale from -6 to 12, there is still core electron leaking
out.
Best,
Jinjun
:WARNING: 0.117 P CORE electrons leak out of MT-sphere !!!!
:WARNING: ORBITAL: 3S -10.873 -10.872 for Ga
:WARNING: ORBITAL: 3P* -7.433 -7.432
:WARNING: ORBITAL: 3P -7.167 -7.165
and
:WARNING: ORBITAL: 2P* -9.172 -9.141 for P
:WARNING: ORBITAL: 2P -9.104 -9.074
So "natural" energies are either -8.0 (only Ga 3p), -10. (also P
2p)
or
-11. (also Ga 3s).--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: [email protected]
-----------------------------------------
_______________________________________________
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
