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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