[Wien] Bug with ../SRC_lapw0/lapw0.F SRC_mixer/scfana.f after Iterations 100 ?

[Peter Blaha]

>  I kept a scf file with many iterations and it turned out that the 100th
> iteration and 99th iteration had big difference in  :ENE :FORxx :FCAxx
> :FGLxx .
>
>  It seems that when writing(reading) SCF/0 files the program always
> asumes the iteration number to be 2 digitals.
> In ../SRC_lapw0/lapw0.F the program turns 100 to be 1 when counting iscf
> . I think it would be nice that the program issue some warnings at least
> when it encounters 3 digital iscf numbers.  It's my impression that this
> bug/feature was there when I used wien97.

The present version of WIEN2k works up to 999 iterations and then lapw0
resets ITE back to 1. So, unless you have a scf file which contains more
than 999 iterations, there shouldn't be any problems.

Update your WIEN code.

                                      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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