Dear developers:
I am using QE6.1 and calculating TaAs right now. TaAs belongs to ibrav 7. According to "Points inside the Brillouin zone" pdf. I choosed gG-gS-N-gS1 path. But I found the output of bands.x contains only three high-symmetry points. The N point is missing
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5435 0.0000 0.0000 x coordinate 0.5435
high-symmetry point: 0.4565 0.0000 0.2951 x coordinate 0.8512
I tried several cases, and found as soon as I put gS right before N, the high-symmetry point number is wrong. For example, gG-N-gS-gS1 will give 4 symmetry point correctly.
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5000 0.0000 0.1475 x coordinate 0.5213
high-symmetry point: 0.5435 0.0000 0.0000 x coordinate 0.6751
high-symmetry point: 0.4565 0.0000 0.2951 x coordinate 0.9828
below is my scf file
---------------------------------
&CONTROL
prefix='TaAs',
calculation='bands',
restart_mode='from_scratch',
wf_collect=.true.,
verbosity='high',
outdir='./qe_tmpdir',
pseudo_dir='./pseudo',
/
&SYSTEM
ibrav = 7,celldm(1) = 6.490830825570885,celldm(3)=3.389134738558286,nat = 4,ntyp = 2,
ecutwfc = 50,ecutrho = 450,
/
&ELECTRONS
conv_thr = 1.0d-10,
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.921595 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
As 0.5000 0.1670 0.6670
As 0.0000 0.4170 0.4170
Ta 0.5000 0.7500 0.2500
Ta 0.0000 0.0000 0.0000
K_POINTS tpiba_b
4
gG 6
gS 6
N 6
gS1 1
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