As mentioned previously, initso_lapw of w2web is not so user friendly
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10519.html].
If you run initso_lapw in a terminal, it will try to 'automatically'
create the case.inso file for you. However, as you have seen in w2web,
you have to edit the case.inso file 'manually'. Of course, the program
will not run with a "input conversion error" if you used the h5.inso
that you reported, because the Xs in "NX" and "NX1" have to be replaced
by numbers or you have to remove those lines
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03402.html].
I got initialization of spin-orbit calculations page.
*--edit h5.inso* (Select magnetization direction, RLOs, SO on/off)
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
NX number of atoms for which RLO is added
NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat
NX times
0 0 0 0 0 number of atoms for which SO is switch
off; atoms
_______________________________________________
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