[Wien] K-points for Band structure

[Paresh Chandra Rout]

Thank you very much ..I got it.

On Mon, Jul 20, 2015 at 11:29 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  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> 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>
>> 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> 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
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>>
>>>>
>>>
>>>
>>>  --
>>> Alpa Dashora
>>>
>>
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