SHG calculation about symmetry group

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

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AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

SHG calculation about symmetry group

Post by AmberLee123 » Thu Sep 14, 2023 4:07 pm

Hi,
I meet a problem about symmetry group on SHG calculation.
1. When I generate the FixSymm folder using "RmTimeRev # Remove Time Reversal" as before, the report file stops by reporting
"

[05] NL Initialization
======================


[ERROR] STOP signal received while in[05] NL Initialization

[ERROR] Use ypp -y to repair the symmetry group and restart Yambo
"

2. but if I use "RmAllSymm # Remove all symmetries
RmTimeRev # Remove Time Reversal"
to generate the FixSymm folder, the calculation is totally OK, ie. I can get the SHG result.

As "RmAllSymm" really gives many more k-point than "RmTimeRev". Would you please help me to see what the problem is~

Many thanks~
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Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Re: SHG calculation about symmetry group

Post by AmberLee123 » Thu Sep 14, 2023 4:10 pm

other attachemnts
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Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Re: SHG calculation about symmetry group

Post by AmberLee123 » Thu Sep 14, 2023 4:11 pm

attachemts 02
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Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Re: SHG calculation about symmetry group

Post by AmberLee123 » Thu Sep 14, 2023 4:13 pm

attachemt 03
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Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Re: SHG calculation about symmetry group

Post by AmberLee123 » Thu Sep 14, 2023 4:13 pm

attachemnt 04 (end)
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Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

AmberLee123
Posts: 34
Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Re: SHG calculation about symmetry group

Post by AmberLee123 » Mon Sep 18, 2023 4:51 am

viewtopic.php?t=2464
Davide Sangalli wrote: Wed Jul 19, 2023 10:28 am Please check that the direction of the electric field(s) selected in the input file for yambo_nl is consistent with the direction used in the input file for ypp.

This should be the reason for your warning message.

Best,
D.

the problem has been solved .
Dr. Guoyu Yang
School of Science, Jimei University, Xiamen, Fujian, China

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