Hi, everyone.
I am using QE6.1. I found the high symmetry point in the output of bands.x is not right.
Take copper as an example, set k path as below in bands calcuation
K_POINTS tpiba_b
2
gG 20
X 1
a possible X coordinate should be "0.5 0.5 0". However, the output of bands.x is
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.0000
"0 1 0" is definitely not right for X point.
The reason I want to use high symmetry point information is that I want to write an automatic k path transformation tool from PW to wannier90 input win file.
below are input files for test
---------------------------------------
copper.scf.in
----------------------------------
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/mnt/e/DFT_code/QE/pseudo',
outdir='./'
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,
ecutwfc = 30.0
occupations='smearing', smearing='cold', degauss=0.02
/
&electrons
/
ATOMIC_SPECIES
Cu 63.546 Cu.pz-n-van_ak.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0
----------------------------------------------
copper.bands.in
-------------------------------------------
&control
calculation='bands'
restart_mode='from_scratch',
pseudo_dir = '/mnt/e/DFT_code/QE/pseudo',
outdir='./'
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,
ecutwfc = 30.0
occupations='smearing', smearing='cold', degauss=0.02
nbnd=12
/
&electrons
/
ATOMIC_SPECIES
Cu 55.85 Cu.pz-n-van_ak.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS tpiba_b
2
gG 20
X 1
----------------------------------
bands.x.in
--------------------------------
&bands
outdir='./',
prefix='cu',
filband='bands.dat',
/
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