[Wien] Wien2kwannier with SOC (Spin-polarised case)

[Elias Assmann]

On 05/16/2016 01:13 PM, Guanxiong Qu wrote:
> I wonder if anybody could tell the correct work flow for SOC case on 
> wannier calculation through Wien2kwannier interface.

Here is the general work flow in 14.2 with so and sp; without sp, run
only one ‘x lapw1’ and leave out the ‘-up’ options everywhere.  In your
case (Fe sp), it should apply as written.

$ prepare_w2wdir W
$ init_w2w -up
...
> findbands -so -up -all -1 1 (13:30:56)

‘findbands’ should report “2*N” bands in the interval, i.e. twice as
many as you would expect in the non-so case.

> write_inwf -f W     (13:31:01)
...
> minimal and maximal band indices [Nmin Nmax]?

Name the 2N bands found above.

> next proj. (6 to go; Ctrl-D if done)? 1:dt2g

In the simplest case, you will have two identical blocks of N
projections each.

added 3 projections: 2:dxy,dxz,dyz
> next proj. (3 to go; Ctrl-D if done)? 1:dt2g
added 3 projections: 2:dxy,dxz,dyz

--> 6 bands, 6 initial projections
...
$ x lapw1 -up; and x lapw1 -dn; and x lapwso -up
$ x w2w -so -up; and x w2w -so -dn
$ x wannier90 -so

This is assuming that the initial projections for the ‘up’ and ‘dn’
parts are identical.  In 14.2, there is only one ‘case.inwf’ file by
default, so if you need ‘up’ and ‘dn’ to be different, you have to edit
‘{up,dn}w2w.def’.  The next version will have separate
‘case.inwf{up,dn}’ by default.

HTH,

	Elias

PS: I added as much to the wien2wannier wiki (our first page!):
https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC

PPS: The above is written to work in the shell that I use
<http://fishshell.com/>.  If yours is different, you may need to adapt
the ‘; and’ parts.

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