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

[kalsoom Khan]

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 
Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8



On Monday, February 3, 2014 11:40 AM, Naseem Hassan <raheskoon at gmail.com> 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 

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