[Wien] Reg: Error in running of wannier90 with AFM+SOC+U

[Gavin Abo]

See the documentation at the two links:

https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/wien2wannier_userguide.pdf 
(page 5 of section "2.1 w2w — compute overlaps")

 From that documentation, it looks like you may need to use "x wannier90 
-so" instead of "x wannier90 -up -so".

Below, you have:

(x) w2w -up -so -p -> Believe this creates case.amnup
(x) w2w -dn -so -p -> Believe this creates case.amndn

(x) wannier90 -so -> Believe this combines case.amnup and case.amndn 
into case.amn

(x) wannier90 -up -so -> Perhaps the -up here tells the program to only 
use case.amnup giving the "not the right number of Wannier functions" 
since it would be missing the data from case.amndn.

On 3/26/2019 2:56 AM, Peram sreenivasa reddy wrote:
> Dear Wien2k,
>
> I have successfully completed scf, band and dos calculations with 
> AFM+SOC+U.
> The flow of commands to initiate the wannier90 calculations are
> >  (init_w2w) options: -up -so
> > (x) kgen -fbz
> > (x) wannier90 -pp
> > (x) lapw1 -up -orb -p
> > (x) lapw1 -dn -orb -p
> > (x) lapwso -up -orb -p
> > (x) w2w -up -so -p
> > (x) w2w -dn -so -p
> > (x) wannier90 -up -so
> > (x) -f super w2waddsp
> All the steps went fine except (x) wannier90 -up -so, where got
> "Exiting.......
>  super.amn has not the right number of Wannier functions"
>
> error in case.wout file.
>
> Please let me know the flow of commands  for AFM+SOC+U case. I am 
> thinking the commands flow may be wrong.
>
> Thanking you.
>
>
> -- 
> /P.V.SREENIVASA REDDY/
> /Post Doctoral Research Fellow/
> /Department of Physics, /
> /Physics Building 2,/
> /NCKU, Tainan, Taiwan/
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