Re: [Wien] Wien2kwannier with SOC (Spin-polarised case)
On 05/26/2016 02:14 AM, Guanxiong Qu wrote: > I successfully projected the orbit following your suggestion. > However, I was a little confused that I didn’t turn on the “Spinnor” > option in the Case.win file. All the ‘spinors’ option does is set the number of electrons per state to 1 rather than 2 (W90 UG 2.4.8). I am not sure where exactly that setting becomes relevant; in some of the postprocessing tools, I am sure. For the Wannier projection itself, the occupation is irrelevant. > Why didn`t I need to turn on the Spinor option in Wien2kwannier? Let me emphasize that ‘spinors’ is an option of Wannier90 (in the ‘.win’ file, as you said) and has no effect on wien2wannier itself. > As was said in wannier tutorial, the wannier function should be > spinors, when projecting spin-orbit coupled orbits. Further, > without case.spn file (companied with spinors projection), I can not > plot the band structure in spin colors. We do not have ‘.spn’ files in Wien2k (yet), so spinor projections, spin-projected band structure, an so on are out of reach for now. However, I think it would not be too hard to construct it. For the record, this is a separate issue from the ‘spinors’ option. Elias signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2kwannier with SOC (Spin-polarised case)
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
[Wien] Wien2kwannier with SOC (Spin-polarised case)
Dear Sir or Madam, I am trying to conduct wannier function projection on magnetic (spin-polarized) system with spin orbit coupling using Wien2kwannier, as I calculated the system on Wien2k. I tried first on the Fe case. I could converge a calculation on Wien2k, while I am confused with the wannier calculation through Wien2kwannier interface with SOC. I wonder if anybody could tell the correct work flow for SOC case on wannier calculation through Wien2kwannier interface. Best Regards, Guanxiong Qu ■ 独立行政法人 物質・材料研究機構 ■ National Institute for Materials Science(NIMS) Magnetic Materials Unit NAG Guanxiong Qu 〒305-0047 茨城県つくば市千現1-2-1 磁性材料ユニット 研究本館居室棟720 Mobile: 080-5656-9920 EXT.2793 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
