Dear Siesta,
I tried to calculate the bands along gamma to Z (0 0 1/2). This is my setings:
%block BandLines
1 0.000 0.000 0.000 \Gamma
5 0.000 0.000 1.000 Z
%endblock BandLines
LatticeConstant 188.650178 Bohr
%block LatticeVectors
0.375 0.000 0.0000
0.000 0.375 0.0000
0.000 0.000 1.0000
%endblock LatticeVectors
However in the bands files I got
LatticeConstant 188.650178 Bohr
%block LatticeVectors
0.375 0.000 0.0000
0.000 0.375 0.0000
0.000 0.000 1.0000
%endblock LatticeVectors
k_min, k_max = 0.0000 0.0167
and the six k points are 0, 0.003331, 0.006662, 0.009993, 0.013322, 0.0016667
and actually it should be 0, 0.1, 0.2, 0.3, 0.4, 0.5 (in unit of reciprocal
vector along z: 2pi/a, a=188.65)
I wonder if anything wrong? Thanks,
Cherry
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