[Wien] problem for running ZnO

[Peter Blaha]

Upgrade to a newer version which sets RMTs automatically.

Your O sphere (1.2) is much to small compared to Zn (2.35)

>                          I'm using WIEN2k_04 for calculating dos and 
> band for ZnO.  The structure file for ZnO
>    ZnO
> H   LATTICE,NONEQUIV.ATOMS:  2186_P63mc
> MODE OF CALC=RELA unit=ang
>   6.132164  6.132164  9.839808 90.000000 90.000000120.000000
> ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.00000000
>           MULT= 2          ISPLIT= 4
>       -1: X=0.66666666 Y=0.33333333 Z=0.50000000
> Zn         NPT=  781  R0=0.00010000 RMT=    2.3500   Z: 30.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.38000000
>           MULT= 2          ISPLIT= 4
>       -2: X=0.66666666 Y=0.33333333 Z=0.88000000
> O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   12      NUMBER OF SYMMETRY OPERATIONS


                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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