Dear Minoru,
Thank you very much for this clarification! I finally understand it now!
I have now tested my example and saw that there is no difference between
a 10 angstrom vacuum region and a 20 vacuum region on either side of my
slab. This is good news for me for my future calculations!
Dear Lucian,
By using esm_bc=bc1, you can obtain the desired results. In this case, dipole
correction is not necessary.
If you are calculating a system with no net dipole, the electrostatic potential
on both sides will be flat and at the same level. On the other hand, if the
system has a net d
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
