[Wannier] example8

[nafise rezaei]

Dear all,

I ran example8, but I wanted to consider that generated MLWF's are real or not.
I ran as has been told in Tutorial. First I ran PWSCF: pw.x <iron.scf>
scf.out  and  pw.x <iron.nscf> nscf.out
Then I ran: wannier90.x   –pp  iron_up   and  wannier90.x   –pp  iron_dn
After these steps I changed write_unk   = .false. to write_unk  =
.true.  in iron_up.pw2wan and iron_dn.pw2wan files. Then I ran
pw2wannier90.x <iron_up.pw2wan> pw2wan_up.out  and pw2wannier90.x
<iron_dn.pw2wan> pw2wan_dn.out.
After that, I ran wannier90 to compute the MLWF: wannier90.x  iron_up
  and     wannier90.x  iron_dn .
I plotted  band structure and comparison with PWSCF band structure in
inner window.
After these steps, I added these keywords to iron_up.win file:
restart   = plot
spin       = up
wannier_plot    = true
wannier_plot_supercell  = 3
and I added these keywords to iron_dn.win file:
restart   = plot
spin       = down
wannier_plot    = true
wannier_plot_supercell  = 3
and reran wannier90: wannier90.x  iron_up    and     wannier90.x
iron_dn  . in iron_up.wout, maximum Im/Re ratio is equal 0.000001 for
all WFs(That shown MLWFs are real).But I have these numbers in
iron_dn.wout: (That shown MLWF are complex)
      Wannier Function Num:    1       Maximum Im/Re Ratio =   21.811507
      Wannier Function Num:    2       Maximum Im/Re Ratio =   22.528821
      Wannier Function Num:    3       Maximum Im/Re Ratio =   24.674769
      Wannier Function Num:    4       Maximum Im/Re Ratio =   20.282017
      Wannier Function Num:    5       Maximum Im/Re Ratio =   23.830240
      Wannier Function Num:    6       Maximum Im/Re Ratio =   21.288358
      Wannier Function Num:    7       Maximum Im/Re Ratio =   34.818570
      Wannier Function Num:    8       Maximum Im/Re Ratio =   32.058029
      Wannier Function Num:    9       Maximum Im/Re Ratio =   29.954901
Are these result reasonable? are MLWFs for spin down always complex in
magnetic systems ? my system is CrAs, and that is half metal. I could
obtain MLWF that are real for spin up .but for spin down I tested
various of trial localized orbital but I couldnot obtain MLWF that be
real.

Best regards,