NaN in the output file of BSE calculations o-2D.eps_q1_diago_bse

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

NaN in the output file of BSE calculations o-2D.eps_q1_diago_bse

Post by Dean » Mon Jul 27, 2020 5:41 am

Dear all,
After the BSE calculation of 2D material, I find the real part and imaginary of dielectric function shows "NaN".
How to fix this problem? Thanks, a lot.
# E/ev[1] EPS-Im[2] EPS-Re[3] EPSo-Im[4] EPSo-Re[5]
#
0.000000 NaN NaN 0.000000 1.044225
0.5025E-1 NaN NaN 0.1218E-4 1.044
0.1005 NaN NaN 0.2437E-4 1.044
0.1508 NaN NaN 0.3657E-4 1.044
0.2010 NaN NaN 0.4879E-4 1.044
0.2513 NaN NaN 0.6102E-4 1.044
0.3015 NaN NaN 0.7329E-4 1.044
0.3518 NaN NaN 0.8559E-4 1.044
0.4020 NaN NaN 0.9793E-4 1.044
0.4523 NaN NaN 0.1103E-3 1.044
0.5025 NaN NaN 0.1227E-3 1.044
0.5528 NaN NaN 0.1352E-3 1.044
0.6030 NaN NaN 0.1478E-3 1.044
0.6533 NaN NaN 0.1604E-3 1.044
0.7035 NaN NaN 0.1731E-3 1.045
0.7538 NaN NaN 0.1859E-3 1.045
0.8040 NaN NaN 0.1987E-3 1.045
0.8543 NaN NaN 0.2117E-3 1.045
0.9045 NaN NaN 0.2248E-3 1.045
0.9548 NaN NaN 0.2379E-3 1.045
1.005 NaN NaN 0.2512E-3 1.045
1.055 NaN NaN 0.2646E-3 1.045
1.106 NaN NaN 0.2781E-3 1.045
1.156 NaN NaN 0.2918E-3 1.045
Dr. Yimin Ding
Soochow University, China.

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Daniele Varsano
Posts: 2605
Joined: Tue Mar 17, 2009 2:23 pm
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Re: NaN in the output file of BSE calculations o-2D.eps_q1_diago_bse

Post by Daniele Varsano » Mon Jul 27, 2020 11:30 am

Dear Yimin,
Can you please post your input and report file?
In order to attach you need to zip or rename the files with an allowed suffix e.g. .txt

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/

Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

Re: NaN in the output file of BSE calculations o-2D.eps_q1_diago_bse

Post by Dean » Tue Jul 28, 2020 1:47 am

Thanks for your reply.
I have fixed the problem.
Dr. Yimin Ding
Soochow University, China.

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