[Wien] dosplot2_lapw and DOS in interstitial space

[Peter Blaha]

Thank's for the report and fix.

Ulrich Wedig schrieb:
> 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
>