[Wannier] pw2wannier90.x error

[Jonathan Yates]

On 1 Dec 2010, at 13:46, Elie Moujaes wrote:

> Dear all,
>  
> I am applying the pw2wannier90.x executable to bilayer graphene but I am getting the very famous error:
>  
> Checking info from wannier.nnkp file
> 
>   Something wrong! 
>   rlatt(i,j) = 4.536660026280493  at(i,j)= 5.3304100000000005
>  
> I am using the version v3.2.3 of wannier90 so the precision to which the lattice vectors are written should be fine. The strange thing is that the values are not that close to each other. You will find attcahed the scf and the win files.

Elie,

 The cell in your wannier90 input file has a different 'c' length to the PWSCF input. So pw2wannier90 is right to complain.

>From the pwscf output we find

crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = ( -0.500000  0.866025  0.000000 )  
               a(3) = (  0.000000  0.000000  5.330410 )  
lattice parameter (a_0)   =       4.6087  a.u.

So the correct Wannier90 cell is

Begin Unit_Cell_cart
bohr
 4.608737  0.0000000  0.000000
-2.304368  3.9912833  0.000000
0.0000000  0.0000000 24.566261
End Unit_Cell_cart

 (as compared to 20.90827280 in the file you sent).


 Jonathan





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