[Wien] Bug report configure_int_lapw

[Hugo Strand]

Dear Wien2k developers,

I think I have found a bug in the setup script for the partial density of
states calculation.

I am studying a tetragonal system with f-orbitals, and the "qtl" name for
them contains brakets. The brakets break the configure_int_lapw script
which exits prematurely.

To reproduce the error please use the provided struct file and do

init -b -numk 500
run_lapw
x qtl
configure_int_lapw -b total 1 tot 2 s,p,dz2,d\(x2-y2\),d\(yz+xz\),dxy 3 tot
4 tot  end
x tetra

My current workaround consists of manually editing the case.qtl file, and
remove all brackets in the f-orbital names.

Best regards,
Hugo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170925/9d745f50/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LaNiO3_tet.struct
Type: application/octet-stream
Size: 2693 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170925/9d745f50/attachment.obj>