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calculating band structure under electric field
Posted: Wed May 29, 2013 10:45 pm
by piquini
I have made a slab calculation using an external electric field. Should I use the flags
EFIELD, LDIPOL and IDIPOL in the INCAR when calculating the band structure?
calculating band structure under electric field
Posted: Sat Aug 17, 2013 3:21 pm
by bkiefer
I have a similar question. I applied an electric field to a 3-d insulator using VASP 5.2.12, following the recipe in the manual for LiF. The computation completed without problems. As expected I saw changes to the electronic density of states. I would like to investigate the changes further by looking at the bandstructure under applied electric field.
As usual, I added ICHARG = 11 to the INCAR file and started from the previously generated CHGCAR file. VASP 5.2.12 stopped with the comment:
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This does not sit well in combination with the |
| PEAD routines, sorry ... |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice)
this is certainly correct since the electrical field breaks the symmetry.
Hence my question: has anyone found a solution to this question
or more precisely what is the correct input format for the KPOINTS file for the computations?