[QE-users] Puzzle in calculate bandstructure

[wangzongyi at mail.ustc.edu.cn]

Dear all 

  I am trying to calculate the band structure of Bi2Se3 in the procession below:

1.mpirun -np $SLURM_NTASKS pw.x < scf.in > scf.out

2.mpirun -np $SLURM_NTASKS pw.x < bands.in > bands.out

3.mpirun -np $SLURM_NTASKS bands.x < pp.bands.in > pp.bands.out




However, after I finished this procession, the pp.bands.out file showed me the following information:




     high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000

     high-symmetry point:  0.0000 0.0000 0.2167   x coordinate   0.2167

     high-symmetry point:  0.0000-0.5774 0.1445   x coordinate   0.2167

     high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.8119

     high-symmetry point: -0.5000-0.2887 0.0722   x coordinate   1.3937


It is difficult for me to understand why the x coordinate of the second point and the third point turned out to be same. I am wondering whether I have made any error in my bands.in file . The bands.in file is shown in the following lines. It is worth to mention that even if I change the number before !L from 20 to 1, the second and the third coordinate are still the same.  







&CONTROL

  calculation = 'bands'

  etot_conv_thr =   5.0000000000d-05

  forc_conv_thr =   1.0000000000d-04

  outdir = './out/'

  prefix = 'Bi2Se3'

  pseudo_dir = '../pseudo/'

  tprnfor = .true.

  tstress = .true.

  verbosity = 'high'

/

&SYSTEM

  degauss =   1.4699723600d-02

  ecutrho =   3.6000000000d+02

  ecutwfc =   4.5000000000d+01

  ibrav = 0

  nat = 5

  nosym = .true.

  ntyp = 2

  nbnd = 120

  occupations = 'smearing'

  smearing = 'cold'

  noncolin = .true.

  lspinorb = .true.

  starting_magnetization(1) =   0.0d0

  starting_magnetization(2) =   0.0d0

/

&ELECTRONS

  conv_thr =   1.0000000000d-09

  electron_maxstep = 80

  mixing_beta =   4.0000000000d-01

/

ATOMIC_SPECIES

Bi     208.9804 Bi.NC.FR.PBEsol.stringent.UPF

Se     78.96 Se.NC.FR.PBEsol.stringent.UPF

ATOMIC_POSITIONS crystal

Bi           0.3990000000       0.3990000000       0.6970000000 

Bi           0.6010000000       0.6010000000       0.3030000000 

Se          -0.0000000000      -0.0000000000       0.5000000000 

Se           0.2060000000       0.2060000000       0.1180000000 

Se           0.7940000000       0.7940000000       0.8820000000 

K_POINTS crystal_b

5

0.00000 0.00000 0.0000 50 !G

0.00000 0.00000 0.5000 20 !Z

0.50000 0.50000 0.0000 50 !F

0.00000 0.00000 0.0000 50 !G

0.50000 0.00000 0.0000 20 !L

CELL_PARAMETERS angstrom

     -2.0690000000      -3.5836140000       0.0000000000

      2.0690000000      -3.5836140000       0.0000000000

      0.0000000000       2.3890750000       9.5466670000




And my pp.bands.in file is in the following lines, I wish you could look through it, too.




&BANDS

  outdir = './out'

  prefix = 'Bi2Se3'

  filband = 'Bi2Se3_prim.dat'

/




I don't know what problem lead to this error coordinate. Could you please help me?




Thank you very much!




Zongyi Wang
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