Hello,
I have ran the code and created a NSCF calculation output file. While using AbinitBandStructureMaker.py, it plots the spin up band values (eigenvalues) correctly, but for the life of me, I cannot find out how to plot both the spin up and spin down bands by using AbinitBandStructureMaker.py on the same plot
This is crucial because it is a semiconductor and the spin up band is below the Fermi level while the spin down bands are above the Fermi level (or the HOMO band for spin up and down). I do not want to have to run abinit again to create the spin down, because it is all ready within the output file that has been created.
Can anyone tell me how to plot both spin up and down band structures without having to write my own script. I want them to both exist on an x y plot where you can directly see the overlap and especially the positions of each HOMO band in relation to the Fermi level
Plotting band structures for spin up and spin down
Moderators: MMNSchmitt, gonze
Re: Plotting band structures for spin up and spin down
Correction to my initial question. I am kind of stupid to not realize this, but I thought I would share just to clear up my problem. To get the plots for spin up and spin down cases, you must run a spin up calculation and get a band structure, then run a spin down bawn calculation and get the band structure. You then combine the 2 plots together to get a spin up and down band structure plot.
Re: Plotting band structures for spin up and spin down
A spin polarized calculation will provide both spin channels (2 sets of bands) at once... What you make of it with ABSmaker is something else.
Does your last post mean that the issue is resolved? Please flag it with the green tick if that is the case
Does your last post mean that the issue is resolved? Please flag it with the green tick if that is the case
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: Plotting band structures for spin up and spin down
I ended up developing my own script to deal with this particular problem. This is fairly easy because I am working with a 1-dimensional wire where the main band character lies on the z vector. The overall issue with AbinitBandStructureMaker.py has not been resolved.
My band structure is an XY plot, but if I needed an XYZ plot for a more complicated band structure, my script would have been more complicated to form. I have not yet found a way to use AbinitBandStructureMaker.py script to solve this issue for bands needing a spin up/spin down representation.
Just to be clear, the abinit package supplies spin up and spin down eigenvalues for each k point, it was just a post processing issue.
My band structure is an XY plot, but if I needed an XYZ plot for a more complicated band structure, my script would have been more complicated to form. I have not yet found a way to use AbinitBandStructureMaker.py script to solve this issue for bands needing a spin up/spin down representation.
Just to be clear, the abinit package supplies spin up and spin down eigenvalues for each k point, it was just a post processing issue.