Nonlinear optic calculation

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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Yunfan
Posts: 1
Joined: Sat Jun 12, 2021 8:12 am

Nonlinear optic calculation

Post by Yunfan » Sun Jun 13, 2021 10:24 pm

Hello everyone
I am a beginner of the ABINIT code and I am trying to repeat the calculation in the article 'https://doi.org/10.1080/14786435.2015.1118573'. I am using the same type of pseudopotentials, structure, k-mesh, and cut-off energy as in the article, but my X(2) vs photon figure is different from Fig 6(left) in the article. The attachment is my input files and the X(2) image. Could you please give me some suggestions?

Best regards,

Yunfan
Attachments
Abs X(2).png
AlBiO3.in
Calculation of WFK and DDK files
(3.09 KiB) Downloaded 125 times
NlOptic.in
Nonlinear optical calculation
(517 Bytes) Downloaded 111 times

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