[Wien] Emax is reduced to a certain energy

[Peter Blaha]

> Though I tried lapw1c and lapw2c calculations with increasing
> Emax (over 9) in case.in1c according to Wien2k FAQ, DOS was
> calculated calculated only up to a low energy. Emax looks
> reduced to 0.88305 in case.outputt as shown below.
>
> ----------------
>
>  BAND LIMITS OF BAND  1 ARE  -0.87936  -0.86712
> .......................................
>  BAND LIMITS OF BAND500 ARE   0.88305   0.89177
>   EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX              :  -1.50000   0.00200   0.88305

During siteconfig, there are two parameters "hardcoded" for a specific
hardware:
NMATMAX (which limits the max. number of PW in the basis; (limits memory)
NUME   which limits the number of "bands".

Increase NUME (for lapw1c), recompile and rerun lapw1c/2c

>  BAND LIMITS OF BAND500 ARE   0.88305   0.89177
                  ^^^^^^^

                                      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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