How to calculate dipole matrix element in VASP

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elzaf
Posts: 1
Joined: Sat Jun 13, 2015 7:58 am

How to calculate dipole matrix element in VASP

Post by elzaf » Sat Jun 13, 2015 8:05 am

Hello I am newbie in VASP
I would like to investigate the optical properties of material using dipole matrix elements, how to calculate it in VASP precisely?
Thanks

William_VRiley
Posts: 1
Joined: Tue Jul 18, 2017 11:16 am

Re: How to calculate dipole matrix element in VASP

Post by William_VRiley » Tue Jul 18, 2017 11:22 am

I had been searching for this and I think I found the appropriate response in the code (v 5.3.5), so presenting it here on confirm and for others reference if redress.

The components are composed in double configuration to the WAVEDER document (and can be composed in content arrangement by uncommenting a line in linear_optics.F that calls a capacity to compose the organized WAVEDERF record)

zhibin
Posts: 4
Joined: Fri Sep 08, 2017 1:49 am

Re: How to calculate dipole matrix element in VASP

Post by zhibin » Wed Sep 20, 2017 1:17 am

I have a similar question, how to calculate dipole moment in VASP? Could you give me some suggestions?
Thanks!

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