Dear all,
We are doing surface calculations using dipole correction.
The system under consideration is Cu(111) plane and we have considered 4
atomic layers. I am attaching the input files with this mail.I have noticed that, for 3x3x1 unshifted k-point mesh, I get 3 k-points with no dipole correction and 5 k-points with dipole correction. I am unable to understand how dipole flag changes the number of k-points. Could you please shade some light on this? Thanks, Pooja Project Assistant, Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune, India.
with-dipole.in
Description: Binary data
without-dipole.in
Description: Binary data
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