Minimization of wannier functions spread

[Gautam Sharma Monty]

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?

[hpaudya1]

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

[Gautam Sharma Monty]

Thank you for the information.