I am certainly not an expert in w2w, but I noticed some "NaN" in the
kpoint_path. This is usually not a good sign. Is it normal?
Oleg
On 12/06/2013 6:09 AM, wasim raja Mondal wrote:
Dear experts
I have written wien2wannier mail. But I didnot get any reply. So
I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I
want to construct 9 wannier function for 3 O p orbital. I am getting the
following error:
Wannier90: Execution started on 12Jun2013 at 20:46:02
Exiting.......
No subdir.eig file found. Needed for interpolation
Below I am giving the win file.
iprint = 3
num_bands = 9
num_wann = 9
num_iter = 1000
num_print_cycles =100
!conv_window = 20
!conv_tol = 0.0001
!conv_noise_amp = 1
!conv_noise_num = 3
!dis_froz_min = 7.
!dis_froz_max = 9.
dis_mix_ratio = 0.5
write_proj = .true.
write_xyz = .true.
translate_home_cell = .true.
!SYSTEM
begin unit_cell_cart
ang
7.5674680 0.0000000 0.0000000
0.0000000 7.5674680 0.0000000
0.0000000 0.0000000 7.5674680
end unit_cell_cart
begin atoms_cart
Ba 0.00000 0.00000 0.00000
Ti 2.00227 2.00227 2.00227
O 2.00227 0.00000 2.00227
O 0.00000 2.00227 2.00227
O 2.00227 2.00227 0.00000
end atoms_cart
begin projections
end projections
begin kpoint_path
R 0.50 NaN NaN LAM 0.28 0.28 0.28
LAM 0.28 0.28 0.28 GAM 0.00 0.00 0.00
GAM 0.00 0.00 0.00 DEL 0.25 0.00 0.00
DEL 0.25 0.00 0.00 X 0.50 0.00 0.00
X 0.50 0.00 0.00 Z 0.50 0.25 0.00
Z 0.50 0.25 0.00 M 0.50 0.50 0.00
M 0.50 0.50 0.00 SIG 0.25 0.25 0.00
SIG 0.25 0.25 0.00 GAM 0.00 0.00 0.00
GAM 0.00 0.00 0.00 END NaN NaN NaN
end kpoint_path
bands_plot = .true.
bands_num_points = 9
!bands_plot_mode = cut
!bands_plot_project = 1
! wannier_plot = .false.
!restart = plot
! hr_plot = .true.
!dist_cutoff = 10
kmesh_tol = 0.0001
! KPOINTS
mp_grid : 4 4 4
begin kpoints
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.250000000
0.000000000 0.000000000 0.500000000
0.000000000 0.250000000 0.250000000
0.000000000 0.250000000 0.500000000
0.000000000 0.500000000 0.500000000
0.250000000 0.250000000 0.250000000
0.250000000 0.250000000 0.500000000
0.250000000 0.500000000 0.500000000
0.500000000 0.500000000 0.500000000
end kpoints
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