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

[Ari P Seitsonen]

1) rm -rf ${VASP_DIR}
2) wget qe-6.2.tar.gz
3) Compile and compute

  ;)

   Well, my guess is that this is a cell - for example hexagonal - where 
the k point grid better contain the Gamma point (or at least [0,0,k_z] 
laterally), because otherwise the initial Monkhorst-Pack grid of k points 
has a lower symmetry than the cell; further explanation for example in the 
Appendix of my PhD thesis.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Mon, 13 Nov 2017, pachineela rambabu wrote:

> Hi,
>    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.
> 
> thanks,
> --
> P. Rambabu
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
> 
>