Bands sift in PyProcar and quantum espresso

[abdelghany0]

I recently installed PyProcal (Version 5.6.6 created on March 6th, 2022) on google colab. Using the same Quantum Espresso inputs, I re-implemented the band structure calculations, then I used the same command:

import pyprocar
pyprocar.bandsplot(code='qe',mode='plain', elimit=[-18,-8])

hoping to get the same results but I got:

Which is clearly different from the original one.

It seems to me that the bands have been sifted by 2E_F. Is there any explanation?

Edit: here are the QE input and output files that I used with PyProcal.

[lllangWV-zz]

Hey abdelghany0,

sorry you are having issues. I think I remember this issue, and I fixed it on Github. How did you install pyprocar? Did you do it through pip or did you clone the repository on Github?

Logan Lang

[abdelghany0]

Hi Logan

Thank you for your reply. I installed it using pip.

Ragab

On Tue, Aug 23, 2022 at 12:47 AM lllangWV @.***> wrote:

Hey abdelghany0,

sorry you are having issues. I think I remember this issue, and I fixed it on Github. How did you install pyprocar? Did you do it through pip or did you clone the repository on Github?

Logan Lang

— Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/issues/82#issuecomment-1222626184, or unsubscribe https://github.com/notifications/unsubscribe-auth/A2A6YDXFV2F5LQ42XNKHGLDV2OVLNANCNFSM57GUI6EQ . You are receiving this because you authored the thread.Message ID: @.***>

[ahromero]

Can you be a bit more specific?

Which Python version, numpy, etc?... this is useful as we want to replicate your problem and see if the problem comes from our side or it is something specific to you set up.

__::::__ Prof. Aldo Humberto Romero Director Research Computing, West Virginia University Eberly Family Distinguished Professor Fellow American Physical Society Assistant Editor EPJB Section Editor Papers in Physics Member of the Editorial Board of “Materials” and “Symmetry Physics”

Physics and Astronomy Department West Virginia University 135 Willey Street, PO Box 6315 111 White Hall Morgantown, WV 26506 Phone: 304-293-6317 Fax: 304-293-5732 email: @.***

From: abdelghany0 @.> Date: Monday, August 22, 2022 at 12:50 PM To: romerogroup/pyprocar @.> Cc: Subscribed @.***> Subject: Re: [romerogroup/pyprocar] Bands sift in PyProcar and quantum espresso (Issue #82) Hi Logan

Thank you for your reply. I installed it using pip.

Ragab

On Tue, Aug 23, 2022 at 12:47 AM lllangWV @.***> wrote:

Hey abdelghany0,

sorry you are having issues. I think I remember this issue, and I fixed it on Github. How did you install pyprocar? Did you do it through pip or did you clone the repository on Github?

Logan Lang

— Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/issues/82#issuecomment-1222626184, or unsubscribe https://github.com/notifications/unsubscribe-auth/A2A6YDXFV2F5LQ42XNKHGLDV2OVLNANCNFSM57GUI6EQ . You are receiving this because you authored the thread.Message ID: @.***>

— Reply to this email directly, view it on GitHubhttps://github.com/romerogroup/pyprocar/issues/82#issuecomment-1222629165, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AB24DTNMSLYNA4CD35MQUATV2OVVHANCNFSM57GUI6EQ. You are receiving this because you are subscribed to this thread.Message ID: @.***>

[lllangWV-zz]

Also, tell us what Aldo asked for. The more updated pyprocaar-quantum espresso version is on github, could you try clone from github? Then "pip install ." inside the pyprocar directory where you cloned it to

[abdelghany0]

I installed PyProcar on google colab using pip install pyprocar

!python --version Python 3.6.9

[lllangWV-zz]

Did you try cloning the repository from GitHub?

[abdelghany0]

No, not yet

On Wed, Aug 24, 2022 at 12:41 AM lllangWV @.***> wrote:

Did you try cloning the repository from GitHub?

— Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/issues/82#issuecomment-1224326397, or unsubscribe https://github.com/notifications/unsubscribe-auth/A2A6YDQ6YTCVLUC425DL2RTV2T5MJANCNFSM57GUI6EQ . You are receiving this because you authored the thread.Message ID: @.***>