Projection information in FullBandStructure calculation

baohh

In the conventional calculation of band structure, it provides the projection informations by using the following options:
calculation.bandStructure.isProjected = true
calculation.bandStructure.spinPolarization = true
How can I do it for fullBandStructure calculation?

Aldilene

Hello baohh . Thanks a lot for using NanoDCAL.

Once a self-consistent calculation has been performed, the band structure can be calculated using the flags below:

system.object = NanodcalObject.mat
calculation.name = bandstructure
calculation.bandStructure.symmetryKPoints = {'L','G','X'}
%calculation.bandStructure.coordinatesOfTheSymmetryKPoints = [0.5 0.5 0.5;0 0 0;0.5 0 0.5]'
calculation.bandStructure.numberOfKPoints = 400
calculation.control.xml = true

The keywords specify the following:

calculation.bandStructure.symmetryKPoints The k-space fractional coordinates of those high symmetry k-points listed in symmetryKPoints, each column corresponds to one of them.
calculation.bandStructure.coordinatesOfTheSymmetryKPoints If an integer, it is the total number of K-points used to represent the entire band structure. If an integer array, the number of k-points represents each section of the band structure between those high symmetry points.
calculation.bandStructure.plot If true, a plot will be given after the calculation.
calculation.control.xml If true, a data file will be given after the calculation.

[For more information, you can also see: https://docs.nanoacademic.com/nanodcal/spin-devices/sd_cl_spin_4ZGNR/](https://)

baohh

Thanks for your rapid reply! But my question is that how can I obtained the projections information (orbitals and spins) for FullBandStructure calculation in NanoDCAL? I would like to calculate spin textures at Fermin energy for a 2D material. It would be something like the following figure, where the x-axis and y-axis are kx and ky in Brillouin zone, respectively.

nanoadmin

Hi Baohh,

We have this feature in our todo list. We already calculate the data needed to generate the plot but do not have a function to make the plot. I will try to put together a python script shortly for you to generate it while we work on our official solution.

Thank you for your patience,

Guillaume

baohh

Hi Guillaume,

Thanks! I already found my way to simply implement this function. It would be better to adopt the official solution into NanoDCAL in the future.