Bandsdosplot error

[Juo-kim]

Hi, I would like to plot the bandsdosplot by pyprocar. So I followed the tutorial of the pyprocar github, but I couldn't get a bandstructure and dos becuase of this error. Is there something wrong that I did?

[uthpalaherath]

What does your KPOINTS file look like?

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On Wed, Jan 18, 2023 at 11:15 AM Juo-kim ***@***.***> wrote: Hi, I would like to plot the bandsdosplot by pyprocar. So I followed the tutorial of the pyprocar github, but I couldn't get a bandstructure and dos becuase of this error. Is there something wrong that I did? [image: 스크린샷 2023-01-19 오전 1 14 59] <https://user-images.githubusercontent.com/91384235/213230955-438e45a1-57e8-4e78-923f-c8b40b78841d.png> [image: 스크린샷 2023-01-19 오전 1 15 07] <https://user-images.githubusercontent.com/91384235/213230990-a2790b0b-91d8-4a8d-ae00-c70e3ff9b6e1.png> — Reply to this email directly, view it on GitHub <#93>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AG3ZXMNDLK5F6MIRJOOIIMTWTAJLRANCNFSM6AAAAAAT7IZH4M> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

-- Uthpala Herath Postdoctoral Associate Department of Mechanical Engineering and Materials Science Duke University Durham, NC Tel. (304) 216-2535 Email: ***@***.*** Website: https://uthpalaherath.github.io/

[Juo-kim]

Thank you for reply.
This is my KPOINTS file. It was created by VASPKIT tools

[uthpalaherath]

Ah I see. You need to add the high symmetry points name as a comment. 0.0 0.0 0.0 ! Gamma etc.

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On Wed, Jan 18, 2023 at 7:10 PM Juo-kim ***@***.***> wrote: [image: 스크린샷 2023-01-19 오전 9 07 53] <https://user-images.githubusercontent.com/91384235/213324983-f543fb23-435c-41de-ab7d-767cd4802b37.png> Thank you for reply. This is my KPOINTS file. It was created by VASPKIT tools — Reply to this email directly, view it on GitHub <#93 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AG3ZXMK4D57N5JJ5FRMGWJDWTCA55ANCNFSM6AAAAAAT7IZH4M> . You are receiving this because you commented.Message ID: ***@***.***>

-- Uthpala Herath Postdoctoral Associate Department of Mechanical Engineering and Materials Science Duke University Durham, NC Tel. (304) 216-2535 Email: ***@***.*** Website: https://uthpalaherath.github.io/

[Juo-kim]

Oh, I got it.

Then I will do the calculate again with a comment.
Thank you!!

[Maruf001]

Hi Uthpala,

I got similar error, but I think KPOINTS is correct. I wonder if you could please point out where the problem is. Thanks!

pyprocar.bandsdosplot(bands_file='PROCAR',
outcar='OUTCAR',
dos_file='vasprun.xml',
bands_mode='plain',
dos_mode='plain',
dos_labels=[r'$\uparrow$',r'$\downarrow$'],
elimit=[-6,6],
kpointsfile='KPOINTS')

[wladerer]

I had the same issue

Line_mode KPOINTS file
40
Line_mode
Reciprocal
0.0 0.0 0.0 ! \Gamma
0.5 0.0 0.0 ! L

0.5 0.0 0.0 ! L
0.6617635079093097 0.3382364920906903 0.0 ! Q

0.6617635079093097 0.3382364920906903 0.0 ! Q
0.5 0.5 0.0 ! F

0.5 0.5 0.0 ! F
0.0 0.0 0.0 ! \Gamma

0.0 0.0 0.0 ! \Gamma
0.6617635079093097 0.3382364920906903 0.0 ! Q

0.6617635079093097 0.3382364920906903 0.0 ! Q
0.0 0.0 0.0 ! \Gamma

Python 3.6.8
RHEL