[Wien] Creating *.klist_band manually

[badis bennacer]

Hi,
In principle you can choose the lines on which you want to  calclculate the 
band structures.
First have a look to the points joining the lines in BZ of ypu structure to 
know their coordinates.
Make a copy of k list, edit it then add the lines manually( respecting the 
format ?,); the first colomn in case.klist is for numbering, the second, the 
third and the fourth are the coordinates of k along the line 
chosen(kx,ky,kz), be carefuul with the fifth one i think it represents the 
star of k( anyone corrects me if i'am wrong)

B. Bennecer

GPL Guelma

>From: "Rezaei Behrooz" <b.rezaei at tabrizu.ac.ir>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Creating *.klist_band manually
>Date: Fri, 23 Jul 2004 12:39:51 +0430
>
>Dear Profe. P.Blaha
>
>I have calculated band structure of GaN in wurtzite phase on following
>symmetry directions that exist in $wienroot/SRC_templates directory as
>hcpklist file:
>'Gamma - M - K - Gamma - A'
>but it is observed from pseudopotential calculations that band structure
>are usually calculated for following symmetry directions:
>' A - L - M - Gamma - A - H - K - Gamma '
>So,if it is possible please guide me,how can I change the earlier
>directions for the later one.
>Thank you very much in advance.
>best wishes
>================================================================
>Behrooz Rezaei
>Research Institute for Applied Physics and Astronomy
>Tabriz University
>Tabriz, Iran
>Tel: +98-411-3393008
>Fax: +98-411-3347050
>Email: b.rezaei at tabrizu.ac.ir
>====================================================================
>
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