[QE-users] dipole correction with assume isolated ESM

[Lucian D. Filip]

Hello all,

Is it possible to use the " assume_isolated='esm' ", with the " 
esm_bc='bc2' " flag for a slab geometry and perform the dipole 
correction? I have tried with 'esm_field=0' but it doesn't seem to 
enforce the 0 field in vacuum. Rather it just performs a regular scf 
calculation with no applied field.

I know about the '2D' option but that adds other complications because 
if I increase the slab thickness, the vacuum region becomes really big 
in order to ensure that the Coulombian cutoff is not too close to the 
slab to influence the slab.

Is there a way to enforce a zero field  in the vacuum region with ESM?


Regards,


Lucian

-- 
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.filip at infim.ro
Website: https://lucianfilip.wordpress.com/