Ypp for 5.2.0

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

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sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Ypp for 5.2.0

Post by sdwang » Thu Oct 05, 2023 10:41 am

Dear developers,
To inperpolate the GW bands, I used ypp -y of v-5.2.0 first to remove the symmetry, but it stops with the error:

Code: Select all

[ERROR] STOP signal received while in[04] K-point grid
[ERROR] Error reading K-point grid, please run setup again!
However the v-5.1.1 is OK.
What it could be?

Best

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Davide Sangalli
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Re: Ypp for 5.2.0

Post by Davide Sangalli » Thu Oct 05, 2023 10:48 am

The error usually means that you first need to run the setup, e.g. yambo without any input file.
After that you should be able to run ypp.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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Daniele Varsano
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Re: Ypp for 5.2.0

Post by Daniele Varsano » Thu Oct 05, 2023 10:51 am

Dear Shudong,

this means that something happened when reading the ndb.kindx file. Is it present in your SAVE database?
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/

sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Re: Ypp for 5.2.0

Post by sdwang » Thu Oct 05, 2023 10:54 am

Dear Daniele,
Yes, the ndb.kindx file is in the SAVE dir.! When I move to v-5.1.1 in the same directory, it works but 5.2.0 does not!
Best
Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Davide Sangalli
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Re: Ypp for 5.2.0

Post by Davide Sangalli » Thu Oct 05, 2023 11:06 am

If you have nbb.kindx generated with 5.1 it maybe not accepted by 5.2
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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