[Wien] Basis type

[Peter Blaha]

You have LAPW for all l-values (up to l=10), except for s,p,d,f (l=0-3) 
you use APW+lo. In addition for s+p you add a LO (second line), which 
allows either the simultaneous treatment of 2 principal quantum numbers 
(like 3s+4s) or and improvement of the linearizaton (usually used only for 
d, because s+p wavefunctions have a rather small energy dependence of 
their radial wavefunctions).

> WFFIL        (WFPRI, SUPWF)
>   9.0       10    4 (R-MT*K-MAX; MAX L IN WF, V-NM
>   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER
> CHOICES, global  APW/LAPW)
>   
>  0    0.30      0.000 CONT 1
>  0   -3.56      0.005 STOP 1
>  1   -1.38      0.010 CONT 1
>  1    0.30      0.000 CONT 1
>  3    0.30      0.010 CONT 1
>  2    0.30      0.010 CONT 1
> 
> Thanks a lot
> 
> JA
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                                      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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