[Wannier] Error: Found a mismatch in graphene.eig

[Valerio Vitale]

Dear Ghadiyali,

You need to specify the number of bands in the Wannier90 input file, in your case num_bands = 21.
Moreover, starting with random projections could lead to a poor convergence (if any at all). 
A good place to look is example 10 in the examples directory in Wannier90 (case of graphite). I expect that you want to find the MLWFs corresponding to pz orbitals on every C atom and sp2 orbitals on every other C atom (ie, half of the 
atoms). This would give 5 MLWFs for a primitive unit cell of graphene. So you would have to modify num_wan = 5 in the Wannier90 input file.

Regards,
Valerio Vitale,
Postdoctoral research associate
Imperial College London
Exhibition road
London SW7 2AZ
and
TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge




> On 5 Feb 2018, at 12:26, Mohammed Ghadiyali <m786g at live.co.uk> wrote:
> 
> Dear All,
> 
> I 'm trying to perform wannier90 calculations to get the "wannier90_hr.dat", for graphene.
> I 'm using Quantum ESPRESSO  version 6.2 for my initial calculations and have been successfully able to perform calculations till pw2wannier.x.
> But after that I 'm having this error (from werr file):
> 
> Found a mismatch in graphene.eig
> Wanted band  : 1 found band  : 11
> Wanted kpoint: 2 found kpoint: 1
> 
> I have check my inputs, but I am not being able to identify the issue. I 'm attaching my inputs. 
> Please help me find the issue.
> 
> Regards,
> Ghadiyali Mohammed Kader
> Research Scholar
> Department of Physics
> University of Mumbai
> 
> 
> <graphene.werr><graphene.win><graphene_nscf.in><graphene_pw2wan.in><graphene_scf.in>_______________________________________________
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