[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

[Stefaan Cottenier]

> while running  the calculation of S-o with the command  r un_lapw- so  
> the cycle of EnE calculation does not converge,
>
Does it converge without spin-orbit? Test that first.

> I follows you the file case.inso which I use, 
>
> WFFIL
>
>  4  1  0                      llmax,ipr,kpot
>
>  -10.0000   1.50000           emin,emax (output energy window)
>
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>
>  3                            number of atoms for which RLO is added
>
>  1     -4.97      0.005       atom number,e-lo,de (case.in1), repeat 
> NX times
>
>  2     -4.97      0.005       atom number,e-lo,de (case.in1), repeat 
> NX times
>
>  3     -4.97      0.005       atom number,e-lo,de (case.in1), repeat 
> NX times
>
Any special reason to include relativistic local orbitals? If not, 
remove them.
>
>  3 0 0 0 0                    number of atoms for which SO is switch off;
>
You switch off spin-orbit for 3 atoms but do not specify which ones. 
Probably it's harmless and nothing is switched off at all, but check.

Stefaan


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