[Wien] Bug: w2web runs instgen_lapw automatically with default options

[Stefan Löffler]

Hi,

I recently came across the following issue:
1) I defined a struct file with low symmetry
2) I ran through the w2web initialization routine. After "view outputnn"
I was asked if I wanted to use the new struct file. I said yes.
3) the "instgen_lapw" button disappeared and was replaced by "x lstart".

Since I intended to spin-polarized calculations, I was confused.
The same happened if accepting the struct file proposed by sgroup.

As it turns out, w2web runs instgen without parameters if accepting
either struct file (SRC_w2web/htdocs/exec/initlapw.pl, lines 159 and
221: $dum = qx(cd $DIR; echo y | instgen);). This behavior differs from
the "normal" behavior if no problem with the struct file is found, in
which case w2web requires the user to run instgen_lapw with the
possibility to define the spins manually. As such, I would consider this
a bug.

I would propose to do the opposite: if a proposed struct file is
accepted, any existing case.inst file should me renamed (or removed), as
it might include spin configurations for atoms that are no longer part
of the struct file (e.g., due to changed equivalencies).

Kind regards,
Stefan Löffler

-- 

Stefan Löffler                                                         USTEM
Vienna University of Technology                         T: +43 1 58801-45226
Wiedner Hauptstraße 8-10/E052 / A-1040 Wien             F: +43 1 58801-13899
http://tinyurl.com/njcu47                                       DVR: 0005886