[Wien] GGA+SO for AFM NiO

[Lyudmila Dobysheva]

On 8 Feb 2012 10:40:01 bruce.tian wrote:
> SO. everything is ok. Then I ran SCF with SO and I got error message
...
> forrtl: severe (64): input conversion error, unit 5, file
> /home/lapw/NiO-test1/NiO-test1.inso
From here you can see that an error is in the file case.inso.
Namely:
>  NX                           number of atoms for which RLO is added
>  NX1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX
NX is zero, I guess, in your case. The next line should be repeated zero 
times. So your file has to look like:
 WFFIL
  4  1  0                      llmax,ipr,kpot
  -10.0000   1.50000           emin,emax (output energy window)
 0.  0.  1.                 direction of magnetization (lattice vectors)
 0    NX                           number of atoms for which RLO is added
 0 0 0 0 0                    number of atoms for which SO is switch

The rest of your letter is not clear for me, especially
> If one does more iterations Energy will be a minus value

Best wishes
  Lyudmila Dobysheva 
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