Dear Youssef Aharbil,
you are right. there is a small bug in the treatment of
spin_component=2 in band.x
in routine punch_plottable_bands the variable dxmod_save was
incorrectly computed if nks1tot
is not 1 (that happens in the nspin_component=2 case)
the correct test should read
!
! save the typical length of dk
!
IF (n==nks1tot+1) dxmod_save = sqrt( k1(1)**2 + k1(2)**2 +
k1(3)**2)
Thank you for reporting.
It has been fixed in the SVN version
stefano
On 23/01/2016 18:16, Youssef wrote:
Dear all,
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.
In order to reproduce the problem I modified example06 in PP folder,
and then I got the same behavior:
from modified example06 with spin down component:
Check: negative/imaginary core charge= -0.000059 0.000000
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.0000-0.3750 0.3750 x coordinate 0.0000
high-symmetry point: 0.0000 0.5000-0.5000 x coordinate 0.0000
high-symmetry point: -0.1250-0.1250 0.2500 x coordinate 0.0000
high-symmetry point: -0.1250-0.2500 0.3750 x coordinate 0.0000
high-symmetry point: -0.1250 0.6250-0.5000 x coordinate 0.0000
high-symmetry point: -0.2500 0.7500-0.5000 x coordinate 0.0000
high-symmetry point: -0.2500 0.6250-0.3750 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000 0.2500 x coordinate 0.0000
high-symmetry point: 0.0000-0.2500 0.5000 x coordinate 0.0000
high-symmetry point: 0.0000 0.6250-0.3750 x coordinate 0.0000
high-symmetry point: -0.1250-0.1250 0.5000 x coordinate 0.0000
high-symmetry point: -0.1250 0.7500-0.3750 x coordinate 0.0000
high-symmetry point: -0.2500 0.2500 0.2500 x coordinate 0.0000
high-symmetry point: -0.2500 0.7500-0.2500 x coordinate 0.0000
high-symmetry point: 0.6250-0.6250 0.2500 x coordinate 0.0000
high-symmetry point: 0.5000-0.5000 0.2500 x coordinate 0.0000
high-symmetry point: 0.5000-0.6250 0.3750 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000 0.5000 x coordinate 0.0000
high-symmetry point: 0.0000-0.1250 0.6250 x coordinate 0.0000
high-symmetry point: 0.0000 0.7500-0.2500 x coordinate 0.0000
high-symmetry point: -0.1250 0.8750-0.2500 x coordinate 0.0000
high-symmetry point: 0.5000-0.5000 0.5000 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000 0.7500 x coordinate 0.0000
high-symmetry point: 0.0000 0.8750-0.1250 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000-1.0000 x coordinate 0.0000
from modified example06 with spin up component:
Check: negative/imaginary core charge= -0.000059 0.000000
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.0000-0.3750 0.3750 x coordinate 0.5303
high-symmetry point: 0.0000 0.5000-0.5000 x coordinate 0.5303
high-symmetry point: -0.1250-0.1250 0.2500 x coordinate 0.5303
high-symmetry point: -0.1250-0.2500 0.3750 x coordinate 0.7071
high-symmetry point: -0.1250 0.6250-0.5000 x coordinate 0.7071
high-symmetry point: -0.2500 0.7500-0.5000 x coordinate 0.8839
high-symmetry point: -0.2500 0.6250-0.3750 x coordinate 1.0607
high-symmetry point: 0.0000 0.0000 0.2500 x coordinate 1.0607
high-symmetry point: 0.0000-0.2500 0.5000 x coordinate 1.4142
high-symmetry point: 0.0000 0.6250-0.3750 x coordinate 1.4142
high-symmetry point: -0.1250-0.1250 0.5000 x coordinate 1.4142
high-symmetry point: -0.1250 0.7500-0.3750 x coordinate 1.4142
high-symmetry point: -0.2500 0.2500 0.2500 x coordinate 2.2243
high-symmetry point: -0.2500 0.7500-0.2500 x coordinate 2.9314
high-symmetry point: 0.6250-0.6250 0.2500 x coordinate 4.6362
high-symmetry point: 0.5000-0.5000 0.2500 x coordinate 4.8130
high-symmetry point: 0.5000-0.6250 0.3750 x coordinate 4.9897
high-symmetry point: 0.0000 0.0000 0.5000 x coordinate 5.7998
high-symmetry point: 0.0000-0.1250 0.6250 x coordinate 5.9766
high-symmetry point: 0.0000 0.7500-0.2500 x coordinate 5.9766
high-symmetry point: -0.1250 0.8750-0.2500 x coordinate 6.1534
high-symmetry point: 0.5000-0.5000 0.5000 x coordinate 6.1534
high-symmetry point: 0.0000 0.0000 0.7500 x coordinate 6.9034
high-symmetry point: 0.0000 0.8750-0.1250 x coordinate 8.1408
high-symmetry point: 0.0000 0.0000-1.0000 x coordinate 9.3783
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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