[Wien] lstart

[Peter Blaha]

Your structure is still wrong. RMT of 0.8 or 0.9 for Sb or Te is completely
unphysical.
Most likely you mixed up Ang and bohr or the lattice parameters.


Am 04.04.2012 21:02, schrieb 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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-- 
-----------------------------------------
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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