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").
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
