[Pw_forum] Possible Bugs in bands.x

[Youssef]

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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