[Pw_forum] Possible Bugs in bands.x

[stefano de gironcoli]

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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