[Wannier] Calculation of kslice for example 17

[氏家勇]

Dear All,

I am using Quantum ESPRESSO v.6.4.1 and Wannier90 v.3.0.0.

I am now attempting to calculate the expected value of the spin on the
Fermi surface of a material called phosphorene.
I found a module kslice that might be useful to calculate it, so I decided
to run example 17 first.
The calculation seemed to run fine, but when I looked at the output
'Fe-kslice-fermi_spn.dat', it was a completely empty file.
What is the problem with this?
If anyone knows, please answer.

By the way, I was able to run the kpath module successfully.

I'm attaching the input and output file.

##################################
Isamu Ujiie

Graduate School of Engineering
Hokkaido University
##################################


Fe.pw2wan

&inputpp
   outdir = './work'
   prefix = 'Fe'
   seedname = 'Fe'
   write_mmn = .true.
   write_amn = .true.
   write_spn = .true.
   write_unk = .false.
/

Fe.win

num_bands         =   28
num_wann          =   18

dis_win_min       = -8.0d0
dis_win_max       = 70.0d0
dis_froz_min      = -8.0d0
dis_froz_max      =  30.0d0
dis_num_iter      =  500

num_iter          = 200
dis_mix_ratio = 1.0

spinors = true
begin projections
Fe: sp3d2;dxy;dxz;dyz
end projections

kpath = false
kpath_task = bands
kpath_bands_colour = spin
kpath_num_points=500
begin kpoint_path
G 0.0000 0.0000 0.0000   H 0.500 -0.5000 -0.5000
H 0.500 -0.5000 -0.5000  P 0.7500 0.2500 -0.2500
P 0.7500 0.2500 -0.2500  N 0.5000 0.0000 -0.5000
N 0.5000 0.0000 -0.5000  G 0.0000 0.0000 0.000
G 0.0000 0.0000 0.000    H 0.5 0.5 0.5
H 0.5 0.5 0.5            N 0.5 0.0 0.0
N 0.5 0.0 0.0            G 0.0 0.0 0.0
G 0.0 0.0 0.0            P 0.75 0.25 -0.25
P 0.75 0.25 -0.25        N 0.5 0.0 0.0
end kpoint_path

kslice = true
kslice_task = fermi_lines
kslice_fermi_lines_colour = spin
fermi_energy = 12.6178
kslice_2dkmesh = 200 200
kslice_corner = 0.0  0.0  0.0
kslice_b1 =     0.5 -0.5 -0.5
kslice_b2 =     0.5  0.5  0.5

begin unit_cell_cart
bohr
 2.71175  2.71175 2.71175
-2.71175  2.71175 2.71175
-2.71175 -2.71175 2.71175
end unit_cell_cart

begin atoms_frac
Fe  0.000  0.000  0.000
end atoms_frac

mp_grid           = 8 8 8

begin kpoints
  0.00000000  0.00000000  0.00000000  1.953125e-03
  0.00000000  0.00000000  0.12500000  1.953125e-03
                                           ・
                                           ・
                                           ・
  0.87500000  0.87500000  0.62500000  1.953125e-03
  0.87500000  0.87500000  0.75000000  1.953125e-03
  0.87500000  0.87500000  0.87500000  1.953125e-03
end kpoints

Fe.wpout

 ---------                     |
 |             1         0.000000   -0.273659    0.273659
  |
 |             2        -0.273659    0.273659    0.000000
  |
 |             3        -0.273659    0.000000    0.273659
  |
 |             4         0.273659    0.000000    0.273659
  |
 |             5         0.000000    0.273659    0.273659
  |
 |             6         0.273659    0.273659    0.000000
  |
 +----------------------------------------------------------------------------+

 Time to get kmesh              0.251 (sec)
 Reading restart information from file Fe.chk :
 written on  8Jul2021 at 14:53:06 ... done


 Time to read and process       0.034 (sec)


 Properties calculated in module  k s l i c e
 --------------------------------------------

   * Fermi lines coloured by spin

       (Fermi level:    12.6178 eV)

 Reading spin matrices from Fe.spn in get_SS_R : Created on  8Jul2021 at
14:52:30


 Output files:

   Fe-kslice-fermi-spn.dat

   Fe-kslice-fermi_lines.gnu

   Fe-kslice-fermi_lines.py


 Total Execution Time        3427.632 (sec)

 *===========================================================================*
 |                             TIMING INFORMATION
 |
 *===========================================================================*
 |    Tag                                                Ncalls      Time
(s)|
 |---------------------------------------------------------------------------|
 |kmesh: get                                        :         1
0.251|
 *---------------------------------------------------------------------------*


 All done: postw90 exiting
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20210708/8db593b2/attachment.html>