[xcrysden] K-path output

Gavin Abo gsabo at crimson.ua.edu
Thu May 23 12:11:59 CEST 2019


The .kpf gives XCrySDen's general information format:

http://www.xcrysden.org/doc/kpath.html

Do you need .pwscf?

In XCrySDen 1.5.60:

1. Clicked File -> Open PWscf... -> Open PWscf Output File
2. Selected the nscf.out that you attached, then clicked OK
3. Selected "do not reduce dimensionality", then clicked OK
4. Clicked Continue
5. Clicked Tools -> k-path Selection
6. Clicked Close
7. Selected k-path points, then clicked OK
8. For "Total number of k-points along the path", put 300
9. Clicked OK
10. For "File name", used: test.pwscf
11. Clicked Save, then clicked Close
12. It gave the attached test.pwscf with 299 k-points

On 5/22/2019 10:44 AM, Hud Wahab wrote:
> Hello
>
> I am trying to run bandstructure experiment and need to extract the 
> k-path for bands.x.
>
> I opened the output of nscf.out in xcrysden ( see attached ). Chose 
> the k-path, input 300 number of points along the k-path, and saved the 
> file as xcrysden k-path file .kpf. However, the output does not show 
> 300 k-points (see attached).
>
> How do I get that output? please advise
>
> Cheers,
>
> Hud
>
> University of Wyoming
> 1000 E University Ave
> Laramie, WY 82072
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 K_POINTS crystal
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