[Wien] ERROR in Spin Polarized Calculation with Spin-Orbit

[Gavin Abo]

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
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