2d-cutoff

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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sunxl
Posts: 38
Joined: Wed Aug 14, 2024 8:05 am
Location: China

2d-cutoff

Post by sunxl » Fri Jan 31, 2025 4:22 pm

Dear all,

When I use TD-BSE method to calculate shg, it is divided into three steps. The first step is to remove symmetry, the second step is to calculate collision, and the third step is to calculate shg. When I calculate two-dimensional system, I need to add "-r" to the input file in the step of collision calculation. Do I need to add "-r" to generate the input file when calculating shg in step 3? If only the shg of IPA for two-dimensional materials is calculated, does it not need to add "-r"?

I appreciate any guidance and tutorial on that!

Best,
sunxl
Dr. sunxl
Beijing Computing Science Research Center, China.

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: 2d-cutoff

Post by Daniele Varsano » Fri Jan 31, 2025 4:47 pm

Dear Sunxl,
you can add the "-r" flag in all the runs.

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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