[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Peter Blaha]

Thanks for the report.

Not the most elegant fix, but most simple:

Replace

set atoms=`grep RMT $file.struct|cut -c1-5`

by

set atoms=`grep RMT $file.struct|cut -c1-5|cut -f1 -d' '`

This way you "loose" the info "O 1", instead only O is printed.


Am 27.04.2020 um 18:14 schrieb Luc Fruchter:
> Sorry to be back with this again, but it seems that lines for the 
> corrected init_orb_lapw script:
> 
>     set atoms=`grep RMT $file.struct|cut -c1-5`
>     set nat=$#atoms
> 
> will count two atoms instead of one, each time the atom symbol is only 
> one character long (because of space between atom and index in the 
> array. Like "O 1" vs "Rh1").
> 
> 
> 
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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