[Wannier] spin polarized GW0 band structure calculation with VASP and wannier90

[Jonathan Yates]

On 4 Dec 2013, at 08:46, 康利静 <hslk77 at hotmail.com> wrote:

> Dear all,
>  
> I'm new with wannier90. Now I'm trying to get the band structure from a spin polarized GW0 calculation by wannier90.
> By setting LWANNIER90=T, I got the wannier90 files as: wannier90.win, wannier90.wout, wannier90.up.mmn, wannier90.dn.mmn, wannier90.up.eig, wannier90.dn.eig. Now I want to ask how to run wannier90 to get the band structure? If I simply type: "wannier90.x wannier90.win", I get the error message as: "Error: Problem opening input file wannier90.mmn". Could anyone kindly tell me how to do this?

Wannier expects to find a set of files of the form <seedname>.win <seedname>.amn <seedname>.mmn <seedname>.eig 
 So you need to rename the files slightly to conform to this pattern. One option is

cp wannier90.win wannier90.up.win
wannier90.x wannier90.up

 You will then get output files wannier90.up.wout etc.

Jonathan


-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/