[Wien] lstart

[Antonio Vanderlei dos Santos - Fisica]

Dear Users
I'm not getting run WARNING: Because I can not run
scf-cycle with core density superposition. Someone could help.

I can
not with lower E-core separation energy for less than -9
Someone could
help. 

Commandline: X LSTART -UP -C
Program input is: "13 -9.0 "


Invalid null command.
 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: 0.563 Sb 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: 4S -10.912 -10.903

:WARNING:
0.382 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: 0.382 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 
LSTART ENDS
0.5u 0.0s 0:00.55 98.1%
0+0k 0+1392io 0pf+0w

 
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