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Dear all,<br>
<br>
I am facing a problem when using bands.x with spin_component = 2 ,
in fact, the printed values of kx are always zero whilst kx= kxmod
when spin_component = 1.<br>
In order to reproduce the problem I modified example06 in PP folder,
and then I got the same behavior:<br>
<br>
from modified example06 with spin down component:<br>
<br>
Check: negative/imaginary core charge= -0.000059 0.000000<br>
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate
0.0000<br>
high-symmetry point: 0.0000-0.3750 0.3750 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.5000-0.5000 x coordinate
0.0000<br>
high-symmetry point: -0.1250-0.1250 0.2500 x coordinate
0.0000<br>
high-symmetry point: -0.1250-0.2500 0.3750 x coordinate
0.0000<br>
high-symmetry point: -0.1250 0.6250-0.5000 x coordinate
0.0000<br>
high-symmetry point: -0.2500 0.7500-0.5000 x coordinate
0.0000<br>
high-symmetry point: -0.2500 0.6250-0.3750 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.0000 0.2500 x coordinate
0.0000<br>
high-symmetry point: 0.0000-0.2500 0.5000 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.6250-0.3750 x coordinate
0.0000<br>
high-symmetry point: -0.1250-0.1250 0.5000 x coordinate
0.0000<br>
high-symmetry point: -0.1250 0.7500-0.3750 x coordinate
0.0000<br>
high-symmetry point: -0.2500 0.2500 0.2500 x coordinate
0.0000<br>
high-symmetry point: -0.2500 0.7500-0.2500 x coordinate
0.0000<br>
high-symmetry point: 0.6250-0.6250 0.2500 x coordinate
0.0000<br>
high-symmetry point: 0.5000-0.5000 0.2500 x coordinate
0.0000<br>
high-symmetry point: 0.5000-0.6250 0.3750 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.0000 0.5000 x coordinate
0.0000<br>
high-symmetry point: 0.0000-0.1250 0.6250 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.7500-0.2500 x coordinate
0.0000<br>
high-symmetry point: -0.1250 0.8750-0.2500 x coordinate
0.0000<br>
high-symmetry point: 0.5000-0.5000 0.5000 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.0000 0.7500 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.8750-0.1250 x coordinate
0.0000<br>
high-symmetry point: 0.0000 0.0000-1.0000 x coordinate
0.0000<br>
<br>
<br>
from modified example06 with spin up component:<br>
<br>
Check: negative/imaginary core charge= -0.000059 0.000000<br>
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate
0.0000<br>
high-symmetry point: 0.0000-0.3750 0.3750 x coordinate
0.5303<br>
high-symmetry point: 0.0000 0.5000-0.5000 x coordinate
0.5303<br>
high-symmetry point: -0.1250-0.1250 0.2500 x coordinate
0.5303<br>
high-symmetry point: -0.1250-0.2500 0.3750 x coordinate
0.7071<br>
high-symmetry point: -0.1250 0.6250-0.5000 x coordinate
0.7071<br>
high-symmetry point: -0.2500 0.7500-0.5000 x coordinate
0.8839<br>
high-symmetry point: -0.2500 0.6250-0.3750 x coordinate
1.0607<br>
high-symmetry point: 0.0000 0.0000 0.2500 x coordinate
1.0607<br>
high-symmetry point: 0.0000-0.2500 0.5000 x coordinate
1.4142<br>
high-symmetry point: 0.0000 0.6250-0.3750 x coordinate
1.4142<br>
high-symmetry point: -0.1250-0.1250 0.5000 x coordinate
1.4142<br>
high-symmetry point: -0.1250 0.7500-0.3750 x coordinate
1.4142<br>
high-symmetry point: -0.2500 0.2500 0.2500 x coordinate
2.2243<br>
high-symmetry point: -0.2500 0.7500-0.2500 x coordinate
2.9314<br>
high-symmetry point: 0.6250-0.6250 0.2500 x coordinate
4.6362<br>
high-symmetry point: 0.5000-0.5000 0.2500 x coordinate
4.8130<br>
high-symmetry point: 0.5000-0.6250 0.3750 x coordinate
4.9897<br>
high-symmetry point: 0.0000 0.0000 0.5000 x coordinate
5.7998<br>
high-symmetry point: 0.0000-0.1250 0.6250 x coordinate
5.9766<br>
high-symmetry point: 0.0000 0.7500-0.2500 x coordinate
5.9766<br>
high-symmetry point: -0.1250 0.8750-0.2500 x coordinate
6.1534<br>
high-symmetry point: 0.5000-0.5000 0.5000 x coordinate
6.1534<br>
high-symmetry point: 0.0000 0.0000 0.7500 x coordinate
6.9034<br>
high-symmetry point: 0.0000 0.8750-0.1250 x coordinate
8.1408<br>
high-symmetry point: 0.0000 0.0000-1.0000 x coordinate
9.3783<br>
<br>
<br>
<br>
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