[Wien] C1 space group

[Peter Blaha]

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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