[Wannier] the MLWFs of graphene

[Giovanni Pizzi]

Dear Janyang Xi,
what do you mean with 'The 5th band of graphene along Gamma-K-M-Gamma is 
unsatisfactory compared with pwscf calculation'?

In your calculation, you set the frozen window to 3eV; you cannot thus 
expect that the bands at higher energy resemble the ab-initio calculated 
ones. Note also that for most purposes, one is only interested at what 
happens near the Fermi energy. So as far as the bands near the Fermi 
energy (and possibly a few eV above it) are correctly reproduced, the 
results shouldn't be affected.

If instead the bands are not correctly reproduced below 3eV, it is 
possible that you didn't reach convergence yet, or that you found a 
local minimum for the spread instead of the global minimum.

Best,
Giovanni Pizzi



On 07/05/2012 09:02 AM, ??? wrote:
> Dear all,
>      I've just used the wannier90 code with the pwscf interface to calculate the electronic structure of graphene for practice.But I have some problems:
>      I use 5 MLWFs for a primitive unit cell of graphene:  pz orbitals on every atom and sp2 orbitals on 'every other' atom. But the final spread(Ang^2) is still large(about 6.86). The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation.
>      The inputs: xx.scf,xx.nscf,xx.pw2wan and xx.win; The outputs:xx.wout and band.JPG are in the attachments.
>      Thanke you!
>      Best wishes
>
>    Jinyang Xi
>
>
>
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159

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