[Wien] Re: [Wien] How to make case.klist_band

[wangguo]

Thank You very much. That helps me very much.

>The most convenient way is to use the program XCrysDen
>http://www.xcrysden.org. It can be interfaced with Wien and is very useful
>if you want to calculate the band structure along high symmetry directions
>in some Brillouin zone because it generates the klist in terms of your
>reciprocal lattice vectors.
>The line
>
>W            40   20    0   40  2.0-0.5 1.5       Template for fcc
structure
>
>means that you calculate your eigenvalues at point W, which is at (1,0.5,0)
>you specify it with a denominator 40 :=   (40,20,0). So first three numbers
>are kx,ky,kz then the denominator. The weight of the kpoint 2.0 is only
>important for scf cycles, in your case for bandstructurs you can ignore it.
>The energy window in which the kpoints are searched is given by -0.5 to 1.5
>Ry. If you dont specify something else, the other kpoints are treated with
>the same energy window.
>
>
>Best Regards
>
>Christian Koitzsch
>University of Neuchatel
>Dep. of Physics
>Switzerland
>
>PS.: Take a look on the mailing list archives on the wien2k web site, other
>people have already responded to that question in the past.
>
>
>
>> Dear,
>> I am trying to calculate the band structure of some materials.
>> But only fcc.klist hcp.klist and simple_cubic.klist can be found in
>> SRC_templates.
>> How can I make such klist for other space groups, such as 14_P21/c,
>62_Pnma?
>> Further more, what does the figure mean in the klist?
>>
>> W            40   20    0   40  2.0-0.5 1.5       Template for fcc
>structure
>>
>> Thank You Very Much For Your Replying!
>>
>>
>>
>>
>>
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