[Wannier] benzene.mmn has not the right number of bands

[Jerome Jackson]

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, wangzongyi at 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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