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

[Ari P Seitsonen]

Dear Pachineela,

   Well, there is an on-line copy: https://depositonce.tu-berlin.de/handle/11303/547

   A short historical note on shifting the k point mesh, Monkhorst and Pack 
published their initial algorithm to obtain the equidistant mesh, which 
avoided the Gamma; then there was a Comment (by Chadi and Cohen, if I 
remember well) on their Article pointing out the problem indeed in the 
hexagonal cell, and Monkhorst and Pack responded introducing this shift, 
which they used to shift the initial mesh so that one point is at Gamma - 
and this was introduced in the DFT codes as a general shift.

     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 Tue, 14 Nov 2017, pachineela rambabu wrote:

> Dear Sir,
>            thanks for the reply. Can I get a copy of your thesis?
> thanks,
> 
> On Tue, Nov 14, 2017 at 1:23 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> wrote:
>
>       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.
> 
> 
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> 
> 
> --
> P. Rambabu
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
> 
>