Dear all,
I am trying to perform a calculation of the macroscopic polarization with the PEAD routines (LCALCPOL = .TRUE.) for a hexagonal lattice. I want to skip the Gamma point in the k-mesh so it is not included in the integration. When I do that, VASP complains about the symmetry of the k-mesh and skips the calculation of the polarization.
Is there any way to perform this calculation? Will I be able to carry it out if I choose an orthorhombic-equivalent supercell instead of the hexagonal unit cell?
Thanks,
Miguel
PEAD routines and k-mesh symmetry
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PEAD routines and k-mesh symmetry
Last edited by hipertrofia on Mon Apr 08, 2013 5:18 pm, edited 1 time in total.
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- Newbie
- Posts: 27
- Joined: Mon Mar 07, 2011 5:24 pm
- License Nr.: 5-216
- Location: Espoo, Finland
PEAD routines and k-mesh symmetry
I have actually managed to do the calculation with an orthorhombic cell which allows me to skip gamma. However, I'm still interested in a way to do it maintaining the original hexagonal symmetry, if anyone has the solution.
Last edited by hipertrofia on Tue Apr 09, 2013 1:23 am, edited 1 time in total.