Interpolating Band Structures

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tom
Posts: 8
Joined: Thu Oct 31, 2024 2:41 am

Interpolating Band Structures

Post by tom » Wed Nov 27, 2024 3:53 pm

Hello YAMBO developers and users
When I used yambo to calculate the energy band, BOLTZ interpolation method was used in the input file, but NN was displayed at the end of the output file, which definitely affected the generated energy band gap. I wanted to use BOLTZ method to change the temperature at this step in order to obtain the energy band value at different temperatures, but such changes would always occur. Need your help! Hope to reply soon! thank you。
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Last edited by tom on Mon Jan 20, 2025 8:38 am, edited 1 time in total.

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Nicola Spallanzani
Posts: 93
Joined: Thu Nov 21, 2019 10:15 am

Re: QP database mergering

Post by Nicola Spallanzani » Fri Nov 29, 2024 10:22 am

Dear Tom,
please sign your post with your full name and affiliation, this is a rule of the forum. You can do once all by filling your signature in the user profile.
Also, I'm moving this post in the "technical issues" section that is more indicated for the topic of this post.

Best,
Nicola
Nicola Spallanzani, PhD
S3 Centre, Istituto Nanoscienze CNR and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu

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Daniele Varsano
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Re: QP database mergering

Post by Daniele Varsano » Fri Nov 29, 2024 10:50 am

Dear Tom,

you can have a look to yambopy platform and use the mergeqp command.
https://wiki.yambo-code.eu/wiki/index.p ... _databases

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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