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
<pareshchan...@iiserb.ac.in <mailto:pareshchan...@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
<dashora...@gmail.com <mailto:dashora...@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
<pareshchan...@iiserb.ac.in
<mailto:pareshchan...@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
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