[Wannier] Error while running VASP 5.4.1 with wannier90-1.2

pachineela rambabu rams.hcu at gmail.com
Mon Nov 13 13:41:57 CET 2017

   I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled
with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am
getting the following error:

 KPOINTS: Kpoints for band structure
  interpolating k-points between supplied coordinates
  k-points in reciprocal lattice
Space group operators:
 irot       det(A)        alpha          n_x          n_y
n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000
0.000000     0.000000     0.000000


|           W    W    AA    RRRRR   N    N  II  N    N   GGGG
!!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G
!!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G
!!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG
!            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G
G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG
!!!           |
|      Your generating k-point grid is not commensurate to the
symmetry       |
|      of the lattice.  This can cause   slow convergence with
respect        |
|      to k-points for HF type calculations
|      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) |

I am unable to find where the error is? Please address my problem.

*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171113/1b3fa411/attachment.html>

More information about the Wannier mailing list