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<div class="moz-cite-prefix">Dear Youssef Aharbil, <br>
you are right. there is a small bug in the treatment of
spin_component=2 in band.x<br>
<br>
in routine punch_plottable_bands the variable dxmod_save was
incorrectly computed if nks1tot <br>
is not 1 (that happens in the nspin_component=2 case) <br>
the correct test should read<br>
<br>
!<br>
! save the typical length of dk<br>
!<br>
IF (n==nks1tot+1) dxmod_save = sqrt( k1(1)**2 + k1(2)**2 +
k1(3)**2)<br>
<br>
<br>
Thank you for reporting. <br>
It has been fixed in the SVN version<br>
<br>
stefano<br>
<br>
On 23/01/2016 18:16, Youssef wrote:<br>
</div>
<blockquote cite="mid:56A3B56A.60408@gmail.com" type="cite">
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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>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34);background-color:transparent">Youssef Aharbil, </span></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Laboratory of Physics and Chemistry of Materials</span></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Faculty of sciences Ben msik, Casablanca</span></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Morocco</span></pre>
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