[Wien] error lstart.def failed

[Peter Blaha]

If 2.5 Ga core electrons leak out with E-core -6.0, you must have extremely small
spheres.
Thus I believe your struct file is not ok !
You should have RMT values of Ga and As above 2.0 bohr.
Maybe your lattice parameters are wrong (Ang - Bohr ?), ....

Am 24.06.2011 05:04, schrieb bs bs:
> hello
> I work with wien2k_09
> I study Ga2O3, I choose RMT automatically with 1 percent.
> in lstart'process first I select -6.0 RY(energy to separate core and valance state)and 13:PBE-GGA
> but I take this warning
> :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!!
> :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size)
> :WARNING: ORBITAL: 3S -10.865 -10.864
> :WARNING: ORBITAL: 3P* -7.425 -7.423
> :WARNING: ORBITAL: 3P -7.158
> then I change -6.0 to -11.0 RY but I take this error
> error: command /root/wien2k/lstart lstart.def failed
> I attach Ga2O3 error
> please guid me
> --------------------------------------------------------------------
>   Commandline: x lstart
> Program input is: "13 -11.0 "
> 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)
> SELECT ENERGY to separate core and valence states:
> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
> forrtl: severe (24): end-of-file during read, unit -4, file stdin
> Image PC Routine Line Source
> lstart 00000000004ACDC1 Unknown Unknown Unknown
> lstart 00000000004ABD95 Unknown Unknown Unknown
> lstart 000000000045C60A Unknown Unknown Unknown
> lstart 0000000000425D55 Unknown Unknown Unknown
> lstart 000000000042554A Unknown Unknown Unknown
> lstart 00000000004427D1 Unknown Unknown Unknown
> lstart 0000000000440500 Unknown Unknown Unknown
> lstart 000000000040F050 MAIN__ 64 lstart.f
> lstart 000000000040340C Unknown Unknown Unknown
> libc.so.6 0000003428A1D974 Unknown Unknown Unknown
> lstart 0000000000403319 Unknown Unknown Unknown
> 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command /root/wien2k/lstart lstart.def failed
> 　------------------------------------------------------------------------------
>
>
>
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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
-----------------------------------------