Abort on BSkernel calculation: Using screening with less G than Weh interaction yambo

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Post Reply
Shixuan
Posts: 7
Joined: Tue Nov 29, 2022 6:08 am
Location: Hong Kong

Abort on BSkernel calculation: Using screening with less G than Weh interaction yambo

Post by Shixuan » Tue Nov 29, 2022 8:26 am

Dear users and developers,

I'm a freshman in Yambo and I am trying to complete Bethe-Salpeter kernel runlevel test in WS2 system. After convert single-electron wavefunction from PWSCF format (Pseudopotential: ONCV with fully-relativistic) to Yambo format and finish static screening calculation, there are some warring terms occur in Bethe-Salpeter kernel runlevel and then calculation stop. You can see errors as follows:

*****************************************************************
[WARNING] Using screening with less G than Weh interaction

[WARNING]Missing all or part of PP/Em1s DB

[WARNING]Bethe Salpter section skipped. Impossible to build the kernel.

[07] Timing Overview
*****************************************************************

And the input/output files of static screening calculation and Bethe-Salpeter kernel runlevel are shown as attached files.

All the best,
Shixuan

Department of PHY,
City University of Hong Kong,
Hong Kong SAR
You do not have the required permissions to view the files attached to this post.

Shixuan
Posts: 7
Joined: Tue Nov 29, 2022 6:08 am
Location: Hong Kong

Re: Abort on BSkernel calculation: Using screening with less G than Weh interaction yambo

Post by Shixuan » Fri Dec 02, 2022 2:15 pm

Dear all,

Thank you for your patience and I believe that must be some of you guys try to reproduce and solve this problem but also find nothing. Just because this is a problem "not that smart". The output data of static screening was put in a wrong file such that yambo cannot find it. Now I have complete the BSkernel computing by changing the file.

Aoplogize for my careless and hope find you all well!

All the best,
Shixuan
Departmet of PHY,
City University of Hong Kong,
Hong Kong, SAR

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

Re: Abort on BSkernel calculation: Using screening with less G than Weh interaction yambo

Post by Daniele Varsano » Wed Dec 07, 2022 10:47 am

Dear Shixuan,

great, you solved the problem.

Please note, you can use the -J option, e.g.

Code: Select all

yambo -G input -J Screen
in this way, Yambo search for the needed database in the SAVE and Screen directory.

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/

Post Reply