[Wien] Not able to stop charge leakage. Tried Reduced RMT/seperation energy

[tran at theochem.tuwien.ac.at]

Hi,

charge leakage means that the radius RMT of the Te atom is not large
enough to accomodate the electron density of the core electrons. So,
you have to increase (and not decrease) RMT to reduce charge leakage.

F. Tran

On Mon, 3 Feb 2014, Naseem Hassan wrote:

> 
> Dear Users
> I tried to stop the charge leakage although I changed the seperation energy up to -10Ry
> 
> and also reduced the RMT upto 5%. Both of the actions was not able to prevent charge density. Kindly have a look on the information below to understand the problem.
> 
> 
>  SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
> 
> :WARNING:     0.965  Te   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy 
> :WARNING:     ORBITAL:  4P*    -8.883    -8.883
> :WARNING:     ORBITAL:  4P     -8.169    -8.169
> 
> :WARNING:     0.965  Te   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy 
> :WARNING:     ORBITAL:  4P*    -8.883    -8.883
> :WARNING:     ORBITAL:  4P     -8.169    -8.169
> LSTART ENDS
> 0.167u 0.008s 0:00.17 94.1%	0+0k 0+960io 0pf+0w
> 
> Best Reagrds
> 
> Naseem 
> 
>