[Wannier] wrong number of k points

[wangzongyi at mail.ustc.edu.cn]

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 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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