Hello. After running a band calculation for Bismuth Selenide, I encountered a problem with the high symmetry points: two distinct high symmetry points, K and \Gamma, have the same x-coordinate value (i.e. the value on the horizontal axis on bandstructure plot) :
[image: image.png] The k-space path I used was Γ→A→Γ→K→M. I have the band input here: *&control* * calculation = 'bands',* * restart_mode = 'from_scratch',* * pseudo_dir = '/home/passias2/qe-6.3/pseudo/',* */* *&system* * ibrav = 4,* * celldm(1) = 7.81969,* * celldm(3) = 6.92122,* * nat = 15,* * ntyp = 2,* * ecutwfc = 300.0,* * ecutrho = 1200.0,* * nbnd = 130* */* *&electrons* * conv_thr = 1.0d-8,* * mixing_beta = 0.1* */* *ATOMIC_SPECIES* * Bi 208.980 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF* * Se 78.971 Se.pbe-n-kjpaw_psl.0.2.UPF* *ATOMIC_POSITIONS crystal* * Se 0.00 0.00 0.00* * Bi 0.333333 0.666667 0.066* * Se 0.666667 0.333333 0.127* * Se 0.00 0.00 0.206* * Bi 0.333333 0.666667 0.267* * Se 0.666667 0.333333 0.333* * Bi 0.00 0.00 0.399* * Se 0.333333 0.666667 0.46* * Se 0.666667 0.333333 0.539* * Bi 0.00 0.00 0.6* * Se 0.333333 0.666667 0.666* * Bi 0.666667 0.333333 0.732* * Se 0.00 0.00 0.793* * Se 0.333333 0.666667 0.872* * Bi 0.666667 0.333333 0.933* *K_POINTS crystal_b* * 5* * 0.0 0.0 0.0 30* * 0.0 0.0 0.5 30* * 0.0 0.0 0.0 30* * 0.66667 -0.3333 0.0 30* * 0.5 0.0 0.0 30* Could this error be from choosing a point outside of the irreducible Brillouin zone? Thank you for your time.
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