[Wannier] wrong number of k points

[Vahid Askarpour]

I am no expert but try nosym=.true.

Cheers,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS
CANADA

> On Sep 28, 2024, at 9:26 AM, wangzongyi at mail.ustc.edu.cn wrote:
> 
> Dear experts
>   I am using QE to generate .nnkp file for Wannier90 calculation. However, I met some problem.
>   I did my calculation in the following procedures
>   
>   mpirun -np 32 pw.x < scf.in > scf.out
>   mpirun -np 32 pw.x < nscf.in > nscf.out
>   srun --mpi=pmi2 wannier90.x -pp VSe2
>   mpirun -np 1 pw2wannier90.x < pw2wan.in > pw2wan.out
> 
>   When I finished the forth step, the program shows the following error:
> 
> Something wrong! 
> 
>   numk=         864  iknum=        3558
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      Error in routine pw2wannier90 (864):
> 
>      Wrong number of k-points
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>    I don't know what happened , my nscf.in file is shown in the following lines
> 
> &CONTROL
>   calculation = 'scf'
>   etot_conv_thr =   3.0000000000d-05
>   forc_conv_thr =   1.0000000000d-04
>   outdir = './out/'
>   prefix = 'VSe2'
>   pseudo_dir = '../pseudo/'
>   tprnfor = .true.
>   tstress = .true.
>   verbosity = 'high'
> /
> &SYSTEM
>   degauss =   1.4699723600d-02
>   ecutrho =   4.8000000000d+02
>   ecutwfc =   5.5000000000d+01
>   ibrav = 0
>   nat = 3
>   nbnd=50
>   nosym = .false.
>   ntyp = 2
>   occupations = 'smearing'
>   smearing = 'cold'
> /
> &ELECTRONS
>   conv_thr =   6.0000000000d-10
>   electron_maxstep = 80
>   mixing_beta =   4.0000000000d-01
> /
> ATOMIC_SPECIES
> Se     78.96 Se.pbe-dn-rrkjus_psl.1.0.0.UPF
> V      50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> V            0.0000000000       0.0000000000       0.0000000000 
> Se           0.6666700000       0.3333300000       0.74836601 
> Se           0.3333300000       0.6666700000       0.25163399 
> K_POINTS crystal
> 864
>   0.00000000  0.00000000  0.00000000  1.157407e-03
>   (the following lines about K points is hidden since it is wordy)
> CELL_PARAMETERS angstrom
>       3.2400000000       0.0000000000       0.0000000000
>      -1.6200000000       2.8059223083       0.0000000000
>       0.0000000000       0.0000000000       6.1200000000
> 
>   and my VSe2.win <http://vse2.win/> file is written as:
> 
> 
> num_wann = 11
> num_bands = 50
> 
> dis_num_iter=1000
> num_iter=0
> iprint=2
> 
> !min of outer window
> dis_win_min = 5
> dis_win_max = 15
> 
> !inner -
> dis_froz_min = 5
> dis_froz_max = 15
> !hr_plot =.true.
> write_hr=.true.
> 
> begin atoms_frac
> V            0.0000000000       0.0000000000       0.0000000000 
> Se           0.6666700000       0.3333300000       0.74836601 
> Se           0.3333300000       0.6666700000       0.25163399 
> end atoms_frac
> 
> guiding_centres = .true.
> 
> begin projections
> V : d
> Se : p
> end projections
> 
> bands_plot = .true.
> 
> Begin Kpoint_Path
> G 0.00000    0.00000    0.00000 M 0.00000    0.50000    0.00000
> M 0.00000    0.50000    0.00000 K -0.33333   0.66667    0.00000
> K -0.33333   0.66667    0.00000 G 0.00000    0.00000    0.00000
> G 0.00000    0.00000    0.00000 A 0.00000    0.00000    0.50000
> A 0.00000    0.00000    0.50000 L 0.00000    0.50000    0.50000
> L 0.00000    0.50000    0.50000 H -0.33333   0.66667    0.50000
> H -0.33333   0.66667    0.50000 A 0.00000    0.00000    0.50000
> End Kpoint_Path
> 
> begin unit_cell_cart
>       3.2400000000       0.0000000000       0.0000000000
>      -1.6200000000       2.8059223083       0.0000000000
>       0.0000000000       0.0000000000       6.1200000000
> end unit_cell_cart
> 
> mp_grid : 12 12 6
> 
> begin kpoints
>   0.00000000  0.00000000  0.00000000
>   (I omitted the following k points since it occupied too many place)
> end kpoints
> 
>   Which parameter(s) is wrong? Could you please tell me where should I adjust?
> 
> Thank you very much!
> 
> Zongyi Wang
> 
> 
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