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

[Giuseppe Mattioli]

Wrong mailing list? :-DDDD
Best
Giuseppe

Quoting pachineela rambabu <rams.hcu at gmail.com>:

> 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.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>