[Wien] setrmt_lapw

[EB Lombardi]

Dear Wien authors

I have had problems with setrmt for certain geometries where struct file 
format was changed. A bugfix had been posted on the mainlinglist by Jeff 
Spriko, but it seems this was not included in the W2k05.03 update.

The original message is attached below.  Setrmt_lapw with the changes 
implemented is also attached.

Regards
Enrico

--
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
0003 UNISA
South Africa
Tel: +27 (0)12 429-8027
Fax: +27 (0)12 429-3643
e-mail: lombaeb at science.unisa.ac.za

----------------------------------------
<>From: Jeff Spirko <spirko at lehigh.edu>
To: Wien Mailing List <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] setrmt_lapw bug (with fix)
Date: Fri, 18 Feb 2005 16:21:33 -0500

Sometimes the new perl program setrmt_lapw changes the format of the
struct file. By making the following change, this can be prevented.

Around line 112, remove the two lines:
($pip2,$rmtold) = unpack("A43 A7",$pip);
$pip =~ (s/$rmtold/$rmt[$nat] /);
And replace them with the three lines:
$rmtold = substr($pip, 43, 7);
$rmt[$nat] = sprintf("%-7s", $rmt[$nat]);
$pip =~ (s/$rmtold/$rmt[$nat]/);

Best regards,
-- 
Jeff Spirko spirko at lehigh.edu spirko at yahoo.com WD3V |=>

The study of non-linear physics is like the study of non-elephant biology.

All theoretical chemistry is really physics;
and all theoretical chemists know it. -- Richard P. Feynman

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