Zero eps results

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

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

Zero eps results

Post by sdwang » Sat Sep 10, 2022 12:45 am

Dear all,
I have found the results of eps and alpha are zero in my system, but the jdos has finite value as attached. I used both 5.0.4 and 5.1.0 but the problem is still there. The version is OK for other systems. Attached are the report, eps, and alpha results.
Thanks!

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

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Daniele Varsano
Posts: 3816
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Zero eps results

Post by Daniele Varsano » Sun Sep 11, 2022 7:21 am

Dear Shudong,
please have a look at this post:
viewtopic.php?p=12126#p12126

the problem it seems related to the dipoles and triggered by the use of Xterm.
In general, if really not needed, I tend to discourage the use of Xterm, it is memory intensive and the time-to-solution gain is limited.

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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