[Wien] C1 space group

[Jinjan Ren]

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: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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