[Wien] K-points for Band structure

[Gavin Abo]

The format of the xcrysden.klist file that you attached seems not fine.  
It looks like you might have selected in the top menu of XCrySDen 
Tools->k-path Selection and saved it in .kpf format.

You need to click the " Generate k-mesh using XCrysden" button in w2web 
or select in the top menu of XCrySDen File->Open WIEN2k ...->Select 
k-path.  Then, save in .klist format.

On 7/20/2015 5:58 AM, Paresh Chandra Rout wrote:
> Dear Alpa,
> I get an error while doing bands calculation . I followed the exact 
>  step what you have mentioned. The error message is as follows
> forrtl: severe (64): input conversion error, unit 4, file 
> /home1/pcrout/WIEN2k/BFO/BFO.klist_band_1
> I am attaching the k-point file here. Kindly tell me whether the 
> generated file format is fine or not.
>
>
>
> On Mon, Jul 20, 2015 at 11:26 AM, Paresh Chandra Rout 
> <pareshchandra at iiserb.ac.in <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
>     Thanks Alpa . I will follow your suggestion and reply back to you
>      If any problem occurs .
>
>     On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora
>     <dashoralpa at gmail.com <mailto:dashoralpa at gmail.com>> wrote:
>
>         Dear Paresh,
>
>         Save the xcrysden kpoint file as xcrysden.klist. Then in
>         w2web, task section, select band structure window. In the
>         symmetry pop-up, select "from xcrysden" after that follow the
>         standard procedure as given in UG.
>
>         Best regards,
>
>         On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout
>         <pareshchandra at iiserb.ac.in
>         <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
>             Dear all,
>             I want to plot band structure for my system through some
>             high symmetry kpoint path . I have generated the k-point
>             mesh by taking the necessary symmetry points by using
>             xcrysden . But I do not how to use these generayed points
>             in wien2k for band structure calculation and the way to
>             indicate high symmetry symmetry points along with the
>             bands. Any help would be highly appreciated .
>
>
>
>             Kind Regards
>             Paresh Chandra Rout
>             Research Scholar
>             Indian Institute of Science Education and Research Bhopal
>
>
>             _______________________________________________
>             Wien mailing list
>             Wien at zeus.theochem.tuwien.ac.at
>             <mailto:Wien at zeus.theochem.tuwien.ac.at>
>             http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>             SEARCH the MAILING-LIST at:
>             http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
>         -- 
>         Alpa Dashora
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150720/518d0f60/attachment.html>