[QE-users] Error in routine fill_fs_grid (30):

[wangzongyi at mail.ustc.edu.cn]

Dear all

   I am facing an error when dealing with the Fermi surface.

   I followed QE's tutorial and calculate as in the following procedure.




mpirun -np 32 pw.x < scf.in > scf.out

mpirun -np 32 pw.x < bands.in > bands.out

mpirun -np 4 fs.x < map.in > map.out




   My scf calculation file scf.in reads:

   

&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 =   2.8000000000d+02

  ecutwfc =   3.5000000000d+01

  ibrav = 0

  nat = 3

  nosym = .false.

  ntyp = 2

  occupations = 'smearing'

  smearing = 'mp'

  nbnd=18

/

&ELECTRONS

  conv_thr =   6.0000000000d-10

  electron_maxstep = 80

  mixing_beta =   4.0000000000d-01

/

ATOMIC_SPECIES

Se     78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF

V      50.9415 V.pbe-spnl-kjpaw_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 automatic

12 12 6 0 0 0

CELL_PARAMETERS angstrom

      3.2400000000       0.0000000000       0.0000000000

     -1.6200000000       2.8059223083       0.0000000000

      0.0000000000       0.0000000000       6.1200000000




My bands calculation file bands.in reads:

&CONTROL

  calculation = 'bands'

  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 =   2.8000000000d+02

  ecutwfc =   3.5000000000d+01

  ibrav = 0

  nat = 3

  nosym = .false.

  ntyp = 2

  occupations = 'smearing'

  smearing = 'mp'

  nbnd=18

/

&ELECTRONS

  conv_thr =   6.0000000000d-10

  electron_maxstep = 80

  mixing_beta =   4.0000000000d-01

/

ATOMIC_SPECIES

Se     78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF

V      50.9415 V.pbe-spnl-kjpaw_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 automatic

36 36 18 0 0 0

CELL_PARAMETERS angstrom

      3.2400000000       0.0000000000       0.0000000000

     -1.6200000000       2.8059223083       0.0000000000

      0.0000000000       0.0000000000       6.1200000000




After these two steps, all of my output files scf.out and bands.out looks normal. However when I start to do my Fermi surface calculation, something went wrong.




My input file map.in for Fermi surface reads:




&fermi

  outdir = "./out/"

  prefix = "VSe2"

/




The error QE feedback to me is




 Error in routine fill_fs_grid (30):

     cannot locate  k point

I don't where had I went wrong? Could you please help me?




Thank you very much!




Zongyi Wang
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