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.fi...@infim.ro
Website: https://lucianfilip.wordpress.com/
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