Dear Zongyi Wang,
for whatever reason, the num_bands is commented out in this example; wannier90
will default to num_bands = num_wann, which is then inconsistent with the value
defining the contents of (and written at the top of) the .mmn file.
I guess that if you uncomment num_bands, the case should work. We will update
the tutorial accordingly for the future.
Yours, Jerome
On 19/06/24 22:03:58, wangzon...@mail.ustc.edu.cn wrote:
Dear expert
I am following tutorial12 from Wannier90 website, while I have meet
some problem. This is my .win file
num_wann = 15
####################
## Valence + conduction states ##
#num_wann = 18
#num_bands = 90
#dis_froz_max = -6.0
#dis_win_max = 4.0
#dis_num_iter = 100
#################################
num_iter = 100
conv_tol = 1e-10
conv_window = 5
translate_home_cell=true
guiding_centres = true
iprint = 2
## Plotting #################
#restart = plot
#wannier_plot = true
#wannier_plot_format = cube
#wannier_plot_list = 1,7,13
#############################
mp_grid : 1 1 1
gamma_only = true
begin kpoints
0.0000 0.0000 0.0000
end kpoints
begin atoms_cart
Bohr
C 15.628439779 15.000000000 15.00
C 14.309410418 17.284679795 15.00
C 11.671351697 17.284679795 15.00
C 10.352322336 15.000000000 15.00
C 11.671351697 12.715320205 15.00
C 14.309410418 12.715320205 15.00
H 17.675013988 15.000000000 15.00
H 15.333642386 19.057243606 15.00
H 10.647119729 19.057243606 15.00
H 8.305748128 15.000000000 15.00
H 10.647119729 10.942756393 15.00
H 15.333642386 10.942756393 15.00
end atoms_cart
## Valence states ##
begin projections
random
end projections
####################
## Valence + conduction states ##
#begin projections
#Bohr
#H:s
#c= 13.0, 12.7, 15.0 : s
#c= 13.0, 17.3, 15.0 : s
#c= 11.0, 16.1, 15.0 : s
#c= 11.0, 13.9, 15.0 : s
#c= 15.0, 13.9, 15.0 : s
#c= 15.0, 16.1, 15.0 : s
#C:pz
#end projections
#################################
begin unit_cell_cart
bohr
30.000 0.0000000 0.000
0.000 30.0000000 0.000
0.000 0.0000000 30.000
end_unit_cell_cart
however, when I run wannier90.x ,after the scf , nscf, wannier90.x -pp
and pw2wannier.x command is finished. it shows the error:
benzene.mmn has not the right number of bands
Where should I change my code? Could you please help me?
Thank you very much!
Zongyi Wang
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