The number of k points is determined by the symmetry and the presence of a finite dipole reduces the symmetry of your cell.
stefano (sent from my phone) > On 19 Nov 2014, at 09:59, Pooja Dhorge <[email protected]> wrote: > > 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> > <without-dipole.in> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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