[Wannier] Wannier90 calculation related issue

Lorenzo Paulatto paulatz at gmail.com
Fri Jun 1 13:49:21 CEST 2018

On 05/31/2018 06:50 PM, Anindya Bose wrote:
> Dear All,
> I have uploaded all my files with this mail.Please help me to resolve 
> this error.

Hello Anindya,
in the Graphene.win file you specified the lattice as
Begin Unit_Cell_Cart
    0.995667546   0.000007454   0.000000000
   -0.497827317   0.862270235   0.000000000
    0.000000000   0.000000000  20.613414634
End Unit_Cell_Cart

Which, according to wannieir90 default is in Angstrom units, which is 
not correct, because they are actually in units of "alat", which is the 
value of celldm(1) in the pw.x input, in your case
   alat=4.6487262664 bohr

If you multiply the axis by 4.6487262664 you will have them in bohr 
units. Wannier90 will be able to understand this, if you specify:
Begin Unit_Cell_Cart
  ... <-- the values multiplied by 4.6487262664
End Unit_Cell_Cart


Lorenzo Paulatto - Paris

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