[Wien] dosplot2_lapw and DOS in interstitial space

[Ulrich Wedig]

With the release of WIEN2k 9.1 I took the opportunity to update my old
WIEN installation. I managed to install the new version on my system
(openSUSE 10.2, Intel-Compiler 11.0, MKL 10.1) without any problems,
considering the recommendations given in the emails of Peter Blaha (5
Feb 2009) and Jean-Claude le Bossé (10 Feb 2009) in this mailing list.

Thanks a lot to all the WIEN2k developers for their work.

Concerning the dosplot2_lapw script I have a remark: The partial DOS of
the interstitial space is not notified and labeled correctly. I have
modified $WIENROOT/dosplot2_lapw and also
$WIENROOT/SRC_w2web/htdocs/exec/extract-dos-cases_lapw (in order to be
effective also in w2web) as follows (lines with <===== added):

.
.
printlineint:
if ( $numdos > 0)then
  @ grepline = $grepline + 3
  set atom = `head -$grepline <$file.int|tail -1|awk '{print $1}'`
  set qtl  = `head -$grepline <$file.int|tail -1|awk '{print $2}'`
  set atomname = `grep Z: $file.struct|head -$atom|tail -1|cut -f1 -d" " `
  set nat = `grep Z: $file.struct| wc -l `        <======
  if ($atom == 0) then
    set label = "total DOS"
    set natom = $file
  else if ($atom > $nat) then                     <======
    set label = "interstitial"                    <======
    set natom = $file                             <======
    set atomname = ""                             <======
  else
.
.

With these modifications the scripts work fine for me.

Best regards

Ulrich Wedig

-- 
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Dr. Ulrich Wedig                              Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart                               U.Wedig at fkf.mpg.de
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