[xcrysden] K-path output

[Hud Wahab]

Argh. I thought I did try both kpf and pwscf. Ok, that works thanks!

Hud
On 5/23/2019 4:12:06 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
The .kpf gives XCrySDen's general information format:

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