[Pw_forum] wannier function

[wumindt2]

Hi Stefano,

I want to plot the unoccupied state in an energy window, so it can be finite. Because i'm calculating the X-ray absorbtion
spectra of SiO2. This is the reason i need the wannier function plotted in an energy window above the Fermi level.

Cheers,

Wu Min
2010-11-25

>From: Stefano Baroni <baroni at sissa.it>
>Reply-To: 
>To: wumindt2 <wumindt2 at zju.edu.cn>,PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] wannier function
>Date: Fri, 26 Nov 2010 08:18:48 +0530
>
Not sure i understand what you mean, but the "unoccupied charge density" (i.e. the sum of the squared moduli of the unoccupied orbitals is infinite, for whatever reason you may need it). Or you rather mean the squared modulus of a specific Wannier function obtained from specific energy bands above the Fermi energy? SB


On Nov 26, 2010, at 5:35 AM, wumindt2 wrote:


Dear All,

I have a problem using the wannier90.x.
Does the wannier90.x can plot the wannier function above the fermi level, i.e. the unocuppied charge density?

Thanks!

Min Wu
2010-11-25
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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