[Pw_forum] troubles in list of k-points for Wannier90 runs

[Gianluca Giovannetti]

Dear All,

i`m performing nscf calculations with quantum espresso.
these runs are given to Wannier90 to produce Wannier functions.
Here the input file (used after the scf run):

 &control
    calculation     =  'nscf'
!    restart_mode    =  'from_scratch'
    prefix          =  'fese'
    tprnfor         =  .true.
    pseudo_dir      =  './'
    outdir          =  './'
    iprint          =   2
    wf_collect = .true.
/
 &system
    ibrav           =  8
    celldm(1)       =  10.0733642480265
    celldm(2)       =  1.00000000000000
    celldm(3)       =  1.0291721306383
    nat             =  8
    ntyp            =  5
    ecutwfc         =  25.0
    ecutrho         =  300.0
    nbnd            =  60
    occupations     =  'smearing'
    smearing        =  'methfessel-paxton'
    degauss         =  0.01
    nspin = 2
    starting_magnetization(1) =  1.0
    starting_magnetization(2) =  1.0
    starting_magnetization(3) = -1.0
    starting_magnetization(4) = -1.0
    starting_magnetization(5) =  0.0
    lda_plus_u      =.true.
    Hubbard_U(1)    =  1.d-8
    Hubbard_U(2)    =  1.d-8
    Hubbard_U(3)    =  1.d-8
    Hubbard_U(4)    =  1.d-8
    Hubbard_alpha(1) = 1.d-8
    Hubbard_alpha(2) = 1.d-8
    Hubbard_alpha(3) = 1.d-8
    Hubbard_alpha(4) = 1.d-8
    nosym=.true.
!    noinv=.true.
/
 &electrons
    conv_thr        =   1.0d-8
    diagonalization =  'cg'
/
ATOMIC_SPECIES
 [.....]
ATOMIC_POSITIONS { angstrom }
[......]
K_POINTS crystal
1152
  0.00000000  0.00000000  0.00000000  8.680556e-04
  0.00000000  0.00000000  0.12500000  8.680556e-04
  0.00000000  0.00000000  0.25000000  8.680556e-04
  0.00000000  0.00000000  0.37500000  8.680556e-04
  0.00000000  0.00000000  0.50000000  8.680556e-04
  0.00000000  0.00000000  0.62500000  8.680556e-04
  0.00000000  0.00000000  0.75000000  8.680556e-04
  0.00000000  0.00000000  0.87500000  8.680556e-04
[....]


first problem.
in output file i get double number of points:

[....]
        k( 2298) = (   0.9166667   0.9166667   0.1214568), wk =   0.0008681
        k( 2299) = (   0.9166667   0.9166667   0.2429137), wk =   0.0008681
        k( 2300) = (   0.9166667   0.9166667   0.3643705), wk =   0.0008681
        k( 2301) = (   0.9166667   0.9166667   0.4858274), wk =   0.0008681
        k( 2302) = (   0.9166667   0.9166667   0.6072842), wk =   0.0008681
        k( 2303) = (   0.9166667   0.9166667   0.7287411), wk =   0.0008681
        k( 2304) = (   0.9166667   0.9166667   0.8501979), wk =   0.0008681

is this becasue spin polarized are treated with separated in k-points?

Once the QE nscf run is finished i start with Wannier90 but i get troubles
as i should have 1152 k-points.

The file.pw2wan in Wannier90 looks like:

&inputpp
   outdir = './'
   prefix = 'fese'
   seedname = 'FeSe'
   spin_component = 'up'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .true.
/

The file.win in Wannier90 looks like:

num_wann        = 20
num_iter        = 500

dis_num_iter    =  500

iprint = 3

!here we exclude all bands except the O2p bands
exclude_bands : 1-32,53-60

write_r2mn=.true.
hr_plot=.true.

kmesh_tol=0.00001

begin atoms_cart
ang
[.....]
[.....]
end atoms_cart

begin kpoint_path
[......]
end kpoint_path
bands_plot =T

!fermi_surface_plot = .true.

!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
!restart = plot

guiding_centres = T

begin projections
Fe:dxy;dxz;dyz;dx2-y2;dz2
end projections

begin unit_cell_cart
bohr
10.0733642480265 0.0000 0.0000
0.0000 10.0733642480265 0.0000
0.0000 0.0000   10.3672257458371
end unit_cell_cart

mp_grid : 12 12 8

begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.37500000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.62500000
0.00000000 0.00000000 0.75000000
[.... here there are the same 1152 k-point of the nscf run]

Can you help to find out the problem?
If i do unpolarized spin calculations all is working fine.

thank you.

cheers

Gianluca
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