Thank you very much for your suggestions! I decided to modify epsilon.f90 and print dipole(3, band1, band2) where the transition is from band1 to band2. The obtained result is: 8.695067260689045E-012 1.044954296436192E-011 1.429913106848046E-005
I want to ask about the unit of this dipole? Is it the a.u.? If so, the largest component of this dipole is ~3.63 E-5 Debye, in the z-direction. Is it pretty small? Bests, Huy On Wed, Feb 15, 2017 at 10:08 AM, Jia Chen <[email protected]> wrote: > Hi Huy Pham, > > Another option is to use epsilon.x. You can simply modify the epsilon.f90 > and print dipole(3, nbnd, nbnd) > > Cheers > > On Tue, Feb 14, 2017 at 7:19 PM, Huy Pham <[email protected]> wrote: > >> Dear QE users, >> >> I want to calculate the transition dipole moment between conduction and >> valence bands for an isolated molecule using QE. I searched the forum but >> didn't find much information. >> Can anyone give me some suggestions? >> >> Thanks, >> Huy >> >> -- >> Huy Pham, PhD >> Postdoctoral Researcher >> Department of Chemistry and Biochemistry >> University of California, San Diego >> 9500 Gilman Drive >> Urey Hall 4205 >> La Jolla, CA 92093 >> E-mail: >> [email protected] >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Huy Pham, PhD Postdoctoral Researcher Department of Chemistry and Biochemistry University of California, San Diego 9500 Gilman Drive Urey Hall 4205 La Jolla, CA 92093 E-mail: [email protected]
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