[QE-users] pw2wannier90 issue

[박민규]

Dear Mayuri,

Please try to use the tool ibrav2cell.x to convert the structure used in QE to that of Wannier90.
You can find it from /PW/tools/

HTH,
==================================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
==================================================

On 1 Jun 2021, at 7:05 PM, Bikash Patra <bikash.patra at niser.ac.in<mailto:bikash.patra at niser.ac.in>> wrote:

Dear Mayuri,

The error means the lattice parameter you are using in your quantum espresso scf or nscf file is
not the same as that of your .win file. Check also the unit whether you are using Bohr or Angstrom.


Bikash Patra,
NISER, Bhubaneswar.

On Tue, Jun 1, 2021 at 3:20 PM Mayuri Bora <mayu219 at tezu.ernet.in<mailto:mayu219 at tezu.ernet.in>> wrote:
I am still waiting for the reply.

Thank You


> Dear QE user
>
> I am trying to interface wannier and QE with pw2wannier90.x. I am getting
> continuous error in direct lattice mismatch. The output as shown below-
>
>   Spin CASE ( non-collinear )
>
>   Wannier mode is: standalone
>
>   -----------------
>   *** Reading nnkp
>   -----------------
>
>   Checking info from wannier.nnkp file
>
>   Something wrong!
>   rlatt(i,j) =  8.335061334110377E-002  at(i,j)=   1.00000000000000
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine pw2wannier90 (4):
>      Direct lattice mismatch
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> I will be thankful if i get some help in this regard.
>
> regards
> Mayuri
>
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
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Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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