Dear Mohammed,
Have you computed your force constants for a supercell or are you
inter/extrapolating q≠Gamma from the --dim=“1 1 1” force constants? If it’s 1 1
1, try to make a supercell that will give you access to the zone-boundary
points so that your interpolation becomes better.
Best
Dear Fataneh,
When I did this a while ago I found it easiest to let emc.py generate the
stencil grid and copy the relevant part of the KPOINTS file into a pw.x nscf
file. After running the nscf you can extract the eigenvalues back into an
EIGENVAL formatted file for analysis by emc.py. This
Dear Elliot,
If I understand your question correctly, then plot_num=11 (electrostatic
potential) with pp.x should give you that information. If you do a 1D plot
along the surface normal and the potential does not become flat in the vacuum
region, then there is a net dipole.
Best regards,
-uli
