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

[Naseem Hassan]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140203/fa3b6af1/attachment.htm>