[Wien] Bandstructure calculation

[ChiYung, Yam]

Thank you for your help.

In the case of band structure calculation from GAMMA to X for a simple cubic
unit cell. From the templates,

GAMMA         0    0    0   40 12.0
              1    0    0   20 12.0
              2    0    0   20  6.0
              3    0    0   20  8.0
              4    0    0   20 24.0
DELTA         5    0    0   20 12.0
              6    0    0   20 24.0
              7    0    0   20 12.0
              8    0    0   20 12.0
              9    0    0   20  6.0
X            10    0    0   20  8.0

if I want to change to 60 points, how should I change the weight of each point?
Would you give me some examples? Thank you.

Best regards,
ChiYung, Yam

On Thu, 19 Feb 2004, Stefaan Cottenier wrote:

> NOTE FOR THE AUTHORS: a description of case.klist seems to be absent in the
> UG. Maybe something to add to section 6.5 ?
> 
> And now to your question:
> 
> > I use the following klist in job.in1 for calculating bandstructure. what
> > is the meaning for each column? If I want to change from 20 points to 60
> > points for the same range, how should I change the klist ?
> >
> > R             0    0   20   40  8.0 -0.5  1.5      simple cubic  template
> >               0    0   19   40 24.0
> >               0    0   18   40 24.0
> >               0    0   17   40 12.0
> 
> first column: proportional to the k_x component (must be integer)
> second column: proportional to the k_y component (integer)
> third column: proportional to the k_z component (integer)
> fourth column: the proportionality constant (integer, divide the preceding
> three numbers by this one)
> 
> Hence, your second line '0 0 19 40' means a k-vector with components (0/40,
> 0/40, 19/40).
> 
> fourth column: the weight of this point (depends on the point symmetry at
> that point in the BZ).
> 
> To insert more points for the same range, you can
> 
> 1) either use Xcrysden (most straightforward)
> 2) add additional points according to the recipy given above [(0/80, 0/80,
> 39/80) etc.], but you have to care about the weights.
> 
> Stefaan
> 
> 
> 
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