[Wien] Large QTL values Ghost bands?

[Peter Blaha]

> I run into some problems with the ghost bands.
> 
> My compounds are CoPt and CoPt3 (Pm-3m), with a spin-polarized run. The
> following question and results are based on CoPt3 (in CoPt I have

These are probably no ghostbands. 

However: Are you sure your structure is correct ?
I can hardly imagine that CoPt forms an alloy with such small NN-distances 
leading to these small RMT values.

> copt
> P   LATTICE,NONEQUIV.ATOMS:  2123_P4/mmm
> MODE OF CALC=RELA unit=ang
>   5.085633  5.085633  6.961565 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Co         NPT=  781  R0=0.00005000 RMT=    1.7500   Z: 27.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Pt         NPT=  781  R0=0.00000500 RMT=    1.7500   Z: 78.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000


                                      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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