Dear Peter :
Thank you very much for your email. I have tried the value of
-10. But in the first cycle of calculation, the calculation
stop due to error in lawp2. I set R-MT*K-MAX =7. How big do
you think I should set this value? if it is too big the
calculation will take too long. there are 39 different atoms in
this calculation.
Best,
jinjun Ren
Peter Blaha wrote on 2014-03-16:
> 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: pbl...@theochem.tuwien.ac.at
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.htm
> l
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
