I don't think this is an error. The routine writes the coordinates of the points when a) the path changes direction or b) the small point group of k changes
None of the above occurs at N along the path gS-N-gS1, so the code assumes this is one line gS-gS1, not two. It is the same thing for an fcc lattice at the K point along the path gG-K (3/4,3/4,0) -X (1,1,0). K is not considered a high symmetry point and only one line from gG to X is found, not two. In the second case for the path gG-N-gS at N there is a change of the path direction and the point is written on output. HTH, Andrea On Wed, 2017-05-17 at 09:45 +0800, balabi wrote: > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
