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Minimization of wannier functions spread 
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Joined: Mon Oct 22, 2018 10:31 am
Posts: 18
University: IISER-Pune
Post Minimization of wannier functions spread
Dear Sir,

I am dealing with a Type-II heterostructure system for which I am supposed to find electron-phonon scattering rates @PBE+vdW+SOC. There are two major problems seems to be on the way :
1) Spreads of wannier functions are quite large ~10-15 Ang2. Is there any hard and fast rule to minimize the spreads of Wannier funtions?
Secondly, since I am using SOC in my system, so calculations are very time consuming and exceed the Wall time of clusters.
2) Can we restart an EPW calculations, when it is calculating dvscf for all the star q-points?


Wed Nov 20, 2019 11:45 am
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Joined: Tue Mar 21, 2017 7:11 pm
Posts: 22
University: BinghamtonUniversity
Post Re: Minimization of wannier functions spread
Hi Gautam,

1. It depends on a)the window which includes frozen states (dis_froz_min, dis_froz_max) b) initial projections used in the Wannier90 calculation. Working with this parameters might help you.
2. We can not restart without "prefix.epbXX" files.

Best,
Hari Paudyal
SUNY Binghamton


Wed Nov 20, 2019 10:02 pm
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Joined: Mon Oct 22, 2018 10:31 am
Posts: 18
University: IISER-Pune
Post Re: Minimization of wannier functions spread
Thank you for the information.


Fri Nov 22, 2019 11:11 am
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