wave function overlap between different k points

jlcheng · Post by **jlcheng** » Tue Jul 07, 2015 12:08 am

Dear all,
I hope my question is suitable for this section, and I am appreciate any reply.

Is there an option or a way to output the matrix elements between different k points like
<n k + q | e^{i q r} | m k>.
I know there is a way to output the mmn file for wannier90 routine, but without spin included.
For a norm-conserving pseudopotentials calculation, they can be calculated by reading the WFK files. However, I have no idea how it can be done for the PAW calculation. I guess there might be an option to output it, because for a response calculation or screening calculation these quantities are involved.

Thanks!

JinLuo

jzwanzig · Post by **jzwanzig** » Sun Aug 30, 2015 5:14 pm

These matrix elements (in both NCPP and PAW) are computed in Berry's phase calculations for the ground state, with and without finite electric field. There is not currently an option to output the values (they are used to compute the berry's phase polarization). Can you tell me more about why you need them? Feel free to e-mail me off-line if you like (jzwanzig@dal.ca).

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wave function overlap between different k points

wave function overlap between different k points

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