[Wien] Bandstructure calculation

[Xavier Rocquefelte]

Dear Stefaan,

Such information is already present in the UG, but in the lapw1 section 
(7.3 line 6).
But it could be interesting to add a comment in section 6.5 in order to 
indicate the place of this information.

Regards,

Xavier

Xavier Rocquefelte
Institut des Matériaux Jean Rouxel
Nantes (France)

Stefaan Cottenier a écrit:

>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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