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

[pachineela rambabu]

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.
>>
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171114/fc0269e5/attachment.html>