[Wannier] output wannier90_hr.dat after using scissors operator in postw90

Giovanni Pizzi giovanni.pizzi at epfl.ch
Fri Oct 13 17:38:29 CEST 2017


Hi,
Which input flag are you using for the scissors operator?
There are two currently.

- scissors_shift: this is deprecated, but does what you want, i.e. applies the shift BEFORE interpolation, and it works also beyond BoltzWann. Note however that also the interpolated bands might potentially change.
- boltz_bandshift_firstband & boltz_bandshift_energyshift: these work only in BoltzWann, they apply a shift only AFTER the interpolation (but this is rigid, no change in the quality of interpolation); so the Hamiltonian will stay the same.

I guess you are interested in trying out the first?

Best,
Giovanni


--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 13 Oct 2017, at 15:19, lukas.linhart at tuwien.ac.at<mailto:lukas.linhart at tuwien.ac.at> wrote:

Dear Wannier developers,

Thank you for the nice tool you provided.

When using your post processing tool to apply the scissors operator (e.g. increasing the bandgap in a semiconductor) to calculate Boltzmann transport properties it works perfectly fine.

However I would like to write out the real space Hamiltonian (as provided in the seedname_hr.dat file), but after the scissors operator was applied.

As this Hamiltonian should be calculated in the routine anyway, I was wondering if it would be possible to output it easily. (or maybe it is even there and I just did not find the correct option.)


Thank you for your kind help already in advance,

Best regards,


Lukas Linhart

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