some difference in r_setup when I use the 5.0

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

some difference in r_setup when I use the 5.0

Post by Quxiao » Thu May 05, 2022 8:18 am

Dear Daniele :
When I want to know the IBZ kpoints,I find there only have 50 kpoints,and print the "Remaining 224 points informations can be written running with -fatlog".
So what should I do to solve that?please give me some help!
Best wishes
QX
Quxiao in BIT,calculate the exciton

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: some difference in r_setup when I use the 5.0

Post by Daniele Varsano » Thu May 05, 2022 8:47 am

Dear Quixao,

just append -fatlog when running yambo:

Code: Select all

yambo -F input -fatlog 
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/

Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

Re: some difference in r_setup when I use the 5.0

Post by Quxiao » Sun Jun 12, 2022 3:04 pm

Dear Daniele:
I did that with your help and got other hidden points
However,I have other question.In 5.0,I could not find the weight of the Transferred momenta grid.I need that value to analyse something.
Please give me some advice!
Thanks for your help!
Best wishes !
Quxiao
Quxiao in BIT,calculate the exciton

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: some difference in r_setup when I use the 5.0

Post by Daniele Varsano » Mon Jun 13, 2022 7:49 am

Dear Quxiao,

you can use the ypp utility.

to generate ypp input file:

Code: Select all

>ypp -k q 
uncomment ListPts

and run ypp.

You will have in the standard output the q-point list with weights.

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/

Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

Re: some difference in r_setup when I use the 5.0

Post by Quxiao » Sun Jun 19, 2022 2:10 pm

Dear Daniele:
Thanks for your reply!I have got it with your help.
Best wishes
Quxiao
BIT
Quxiao in BIT,calculate the exciton

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