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

[Peter Blaha]

> I downloaded the new convert_in2.  It seems there are still problems.
> The last lm-combination -6 6 gets lost.  Are you sure you need only 195
> positions?  Counting the first blank in the line, I count 196 positions.

You are right. My editor starts counting at zero and then gives 195 characters.
The new version is on the web.

> The repetition problem seems not to have been remedied.
> With the old convert_in2, There was a truncation to (I suppose, haven't
> counted them) 121 positions when doing convert_in2 for the first time, and
> then another truncation (because of the extra blanks now present) when doing
> it for the second time.
> When I repeat the new convert_in2 twice, the lm-list simply disappears.  (I
> get the first three lines, then a line containing 'WIEN2k_03', and then
> nothing).  This happens also for cases with short lm-lists (NSYM=48).

You must also upgrade  SRC/100atomfix_in2_lapw, which replaces / does not
replace the files.

                                      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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