[Wannier] Wannier functions' spreads increasing

[Giovanni Pizzi]

Dear Aron,
as a first preliminary suggestion, I think that you need to make sure 
the convergence criterion for disentanglement is well satisfied - I have 
the feeling that you behavior may also be linked to the fact that you 
did not finish the convergence of the disentanglement, even if I have to 
admit I have never seen before such a behavior for my systems.

Giovanni




On 11/12/2015 01:06 PM, szaboa wrote:
> Dear Wannier90 experts,
>
> I'm facing an issue I don't understand, so I would appreciate any 
> help. My projections produce very well localized initial states (<2 
> A^2 for each state), but after one iteration many of the Wannier 
> functions' spreads become huge (>1000). Those are states whose centers 
> are also translated to a periodic replica of the unit cell after one 
> step. I'm using guiding centres, but it does not help.
> It is a supercell of a 2D heterostructure (435 atoms), with a 
> hexagonal lattice, and a large out-of plane vacuum region. I'm using a 
> 3x3x1 K point grid, but I've got the same problem with a 2x2x1 grid 
> too, except that it was not the same set of Wannier functions that 
> exhibited that weird behavior. In one case I've used 50 
> disentanglement steps, but it did not change anything compared to only 
> 10 steps.
> I'm attaching the win and wout files. I would be grateful for any 
> hints on what might cause this problem or how to circumvent it.
>
> Best regards,
> Aron Szabo
> IIS, ETH Zurich
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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