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How to calculate dipole matrix element in VASP
Posted: Sat Jun 13, 2015 8:05 am
by elzaf
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
Re: How to calculate dipole matrix element in VASP
Posted: Tue Jul 18, 2017 11:22 am
by William_VRiley
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)
Re: How to calculate dipole matrix element in VASP
Posted: Wed Sep 20, 2017 1:17 am
by zhibin
I have a similar question, how to calculate dipole moment in VASP? Could you give me some suggestions?
Thanks!