Problem in plotting the band structure (QE)

[ntoufik32]

Hi, I'm trying to plot the band structure (QE) for Si but the plot is not the same as the reference and that is clear when elimit is bigger. I have found the same problem in the examples of Pyprocar( QE ) I think there is a problem is reading the data.

[lllangWV-zz]

Hello ntoufik32!

I am a little unclear what exactly the problem is. Do you have any pictures to make it clear? We have a new method in parsing the data directly from the xml file, but we are waiting to push it in the next version.

Logan Lang

[ntoufik32]

Hi, I hope my email finds you doing well the first picture is using pyprocar the second is plotted using gnuplot look at the differences

On Tue, 26 Oct 2021 at 21:30, lllangWV @.***> wrote:

Hello ntoufik32!

I am a little unclear what exactly the problem is. Do you have any pictures to make it clear? We have a new method in parsing the data directly from the xml file, but we are waiting to push it in the next version.

Logan Lang

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/issues/63#issuecomment-952300005, or unsubscribe https://github.com/notifications/unsubscribe-auth/AWHHD5VISF5IJURA5OM6HDLUI4FW3ANCNFSM5GYRI4BQ . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[lllangWV-zz]

I am not seeing the pictures. Did you attach them?

Logan Lang

[ahromero]

Could you also please provide more details on the calculation?... without that, it is very hard to debug the code… if you share a simple input file where we can reproduce the problem, it will be of great help.

__::::__ Prof. Aldo Humberto Romero Fellow American Physical Society Assistant Editor EPJB Section Editor Papers in Physics Member of the Editor Board of “Materials” Physics and Astronomy Department West Virginia University Phone: (304) 2936317 email: @.***

From: ntoufik32 @.> Date: Wednesday, October 27, 2021 at 6:17 AM To: romerogroup/pyprocar @.> Cc: Subscribed @.***> Subject: Re: [romerogroup/pyprocar] Problem in plotting the band structure (QE) (Issue #63) Hi, I hope my email finds you doing well the first picture is using pyprocar the second is plotted using gnuplot look at the differences

On Tue, 26 Oct 2021 at 21:30, lllangWV @.***> wrote:

Hello ntoufik32!

I am a little unclear what exactly the problem is. Do you have any pictures to make it clear? We have a new method in parsing the data directly from the xml file, but we are waiting to push it in the next version.

Logan Lang

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/romerogroup/pyprocar/issues/63#issuecomment-952300005, or unsubscribe https://github.com/notifications/unsubscribe-auth/AWHHD5VISF5IJURA5OM6HDLUI4FW3ANCNFSM5GYRI4BQ . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHubhttps://github.com/romerogroup/pyprocar/issues/63#issuecomment-952765644, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AB24DTJU5SBL5QQ27FOXO43UI7GSNANCNFSM5GYRI4BQ. Triage notifications on the go with GitHub Mobile for iOShttps://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Androidhttps://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.