[Wannier] DOS plot with siesta+wannier90

[Giovanni Pizzi]

Dear Uthpala,
The dos module is in the postw90.x module (indeed, it’s documented in part III of the guide).
So, after running and converging the MLWF, please run postw90.x on the same input file, with the DOS flags you mention.
This will generate the dos files.

HTH,
Giovanni
--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi


On 1 Sep 2018, at 17:21, Uthpala Herath <ukh0001 at mix.wvu.edu<mailto:ukh0001 at mix.wvu.edu>> wrote:

Dear wannier90 users,

I am trying to plot DOS with siesta and wannier90 v 2.1.0. I am able to plot bands after adding the following to the .win file and specifying the kpath with the begin kpoint_path block.

bands_plot = true
bands_num_points 40
bands_plot_format gnuplot xmgrace

This gives me a xx_band.gnu file which can be used to plot the bands.

I read in the tutorial that if I add this to the file:

dos = true
dos_kmesh = 25

I should get xx_dos.gnu to plot the DOS.
However, I cannot get this file. Can someone tell me if I am missing something?

I am attaching the .fdf and .win files here as well.

Thank you,

Best Regards,
Uthpala Herath
--
Uthpala Herath
Graduate Research Assistant
Department of Physics and Astronomy
West Virginia University
Morgantown, WV 26505

Email: ukh0001 at mix.wvu.edu<mailto:ukherathmudiyanselag at mix.wvu.edu>


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