Question about fat bands calculation

Asked by Jinye Lv on 2020-09-05

I want to do some fat bands calculations about my structure.I have compiled fat.But when I finishing my structure optimization and copying some file to do fat bands cal ,it cannot to output results effectively.Here is my result:

Reading wf file: MX_MoS2.WFSX
Minimum/Maximum number of wfs per k-point: 23 23
Min_eigval, max_eigval on WFS file: -19.5639 -9.6388
Min_eigval, max_eigval in band set : -19.5639 -9.6388
Band set used: (min, max): 1 23
MX_MoS2.HSX nnao, no_s, nspin, nh: 151 0 0 0
nnao, no_s...

then it runs over,I want to know whether there is a problem with my input file?

Hope to get your reply!

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
No assignee Edit question
Last query:
2020-09-05
Last reply:
2020-09-05
Alberto Garcia (albertog) said : #1

You hope for a reply, but it is not possible to tell you anything relevant without more information.

----- El 5 de Septiembre de 2020, a las 04:30, Jinye Lv <email address hidden> escribió:

| New question #692758 on Siesta:
| https://answers.launchpad.net/siesta/+question/692758
|
| I want to do some fat bands calculations about my structure.I have compiled
| fat.But when I finishing my structure optimization and copying some file to do
| fat bands cal ,it cannot to output results effectively.Here is my result:
|
| Reading wf file: MX_MoS2.WFSX
| Minimum/Maximum number of wfs per k-point: 23 23
| Min_eigval, max_eigval on WFS file: -19.5639 -9.6388
| Min_eigval, max_eigval in band set : -19.5639 -9.6388
| Band set used: (min, max): 1 23
| MX_MoS2.HSX nnao, no_s, nspin, nh: 151 0 0
| 0
| nnao, no_s...
|
| then it runs over,I want to know whether there is a problem with my input file?
|
| Hope to get your reply!
|
| --
| You received this question notification because you are an answer
| contact for Siesta.

Can you help with this problem?

Provide an answer of your own, or ask Jinye Lv for more information if necessary.

To post a message you must log in.