[Wien] write_win mistake
葛志启
gzqdyouxiang at 163.com
Mon Jul 11 03:13:09 CEST 2011
Dear Wien2k users,
Recently,I begin learn how to use wien2wannier, but there are some problems I met.
when I run wannier90.x -pp srvo3 after write_win, an error is shown as, 'wannier90 error: examine the output/error file for details', but when I copy debug.win in templates file to srvo3.win, it can run normally. The case.werr and case.win are shown as following:
THE case.werr is
Wannier90: Execution started on 10Jul2011 at 17:30:36
Exiting.......
Error: Wrong number of lines in block kpoints
AND THE case.win is
iprint = 3
num_bands = 3
num_wann = 3
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 = .false.
!SYSTEM
begin unit_cell_cart
bohr
7.2613000 0.0000000 0.0000000
0.0000000 7.2613000 0.0000000
0.0000000 0.0000000 7.2613000
end unit_cell_cart
begin atoms_cart
Sr 0.00000 0.00000 0.00000
V 1.92126 1.92126 1.92126
O 0.00000 1.92126 1.92126
O 1.92126 0.00000 1.92126
O 1.92126 1.92126 0.00000
end atoms_cart
begin projections
end projections
begin kpoint_path
GAM 0.00 0.00 0.00 M 0.50 0.00 0.50
M 0.50 0.00 0.50 R 0.50 0.50 0.50
R 0.50 0.50 0.50 GAM 0.00 0.00 0.00
GAM 0.00 0.00 0.00 X 0.00 0.00 0.50
X 0.00 0.00 0.50 M 0.00 0.50 0.50
end kpoint_path
bands_plot = .true.
bands_num_points = 23
!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 : 8 8 8
begin kpoints
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end kpoints
Would you please help me solving this problem? If I should give more
information tell me please.
Thanks in advance
Ge Zhi-qi
Physics Department, hebei University, China
Email: gzqdyouxiang at 163.com
Tel/Fax Office: +86-5079560
Tel Lab.: +86-5079560
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