[Wien] Re: [WIEN]: 100atomfix_lapw annihilates some lm's

[Peter Blaha]

> To my knowledge, this message has never been replied to.  Today I had a
> similar experience : the lm list was truncated when executing "100atomfix"
> in a particular directory.  In my case (P1 space group) it happened at the
> first call of 100atomfix, and the list (originally generated using WIEN2K_02
> and containing everything up to 6 -6) now ends at -5 2.
>
> In Lyudmila's case, the feature in 100atomfix_in2 that detects whether or
> not case.in2 already has 100atom format seems to fail, but that cannot
> explain my experience.
> Am I doing something wrong?

I could verify both problems (I'm just surprised that this happened again.
I thought such problems were already fixed before and nobody else complained.

The truncation problem is for LM lists longer than 121 characters. I
changed convert_in2.f for reading up to 195 characters.

The "repetition" problem has also been fixed (hopefully).

Updates are on the web.

                                      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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