The band output result can be the same as the DOS output result, the s d f track is marked with different colored lines

I use this script to draw pictures, but it can only display the specific gravity of a certain orbit of one kind of atom at a time. How should I modify it to display the specific gravity of all atomic orbitals in different colors at the same time ？

from masci_tools.io.parsers.hdf5 import HDF5Reader
from masci_tools.io.parsers.hdf5.recipes import FleurBands

from masci_tools.vis.fleur import plot_fleur_bands

filepath='banddos.hdf'

with HDF5Reader(filepath) as h5reader:
data, attributes = h5reader.read(recipe=FleurBands)

# We are interested in each state's d-projection in the MT sphere of the 1st atom type.
weightName = "MT:1d"
# Some other weights:
# weightName = "MT:1s" # s-projection in the 1st atom type's MT sphere.
# weightName = "MT:1p" # p-projection in the 1st atom type's MT sphere.
# weightName = "MT:1f" # f-projection in the 1st atom type's MT sphere.
# weightName = "MT:2s" # s-projection in the 2nd atom type's MT sphere (if available).

# Plot the bandstructure and save to a file bandstructure.png
# If we just want a unweighted bandstrcture, we can omitt the weight argument here
plot_fleur_bands(data, attributes,
weight=weightName,
limits={'y': (-10, 5)},
show=False, save_plots=True)

###########################################
# Alternatively show the plot in a window #
###########################################
#plot_fleur_bands(data, attributes, weight=weightName, show=True)

Hi,
If I understand correctly, you complain that the default colors of the DOS plot and Band structure plot are not consistent and that only one weight is visualized at a time and the default color is a blue color map.

For the plot source code look at (remove spaces):
(https:// github.com/JuDFTteam/masci-tools/blob/291bbbdedd3d99d4eeda2a92c000d3d7e178f626/masci_tools/vis/fleur.py
and https:// github.com/JuDFTteam/masci-tools/blob/291bbbdedd3d99d4eeda2a92c000d3d7e178f626/masci_tools/vis/plot_methods.py#L1769
)
From the source code I get that there is a 'cmap' key you can provide, which you can try but it looks pretty hard coded to me.
If this does not work open an issue on the masci-tools repo.
Also plotting several weights in one go may be a good feature request.

So far you might be able to do it like this:
All plot function (at least the static ones without bokeh) return an axis and take an axis as input so that one can plot further plots in them.
So to plot several you can do the following (I have not tried it):

from masci_tools.io.parsers.hdf5 import HDF5Reader
from masci_tools.io.parsers.hdf5.recipes import FleurBands

from masci_tools.vis.fleur import plot_fleur_bands

filepath='banddos.hdf'

with HDF5Reader(filepath) as h5reader:
data, attributes = h5reader.read(recipe=FleurBands)

# We are interested in each state's d-projection in the MT sphere of the 1st atom type.
weightName = "MT:1d"
# Some other weights:
weightName1 = "MT:1s" # s-projection in the 1st atom type's MT sphere.
weightName2 = "MT:1p" # p-projection in the 1st atom type's MT sphere.
weightName3 = "MT:1f" # f-projection in the 1st atom type's MT sphere.
weightName4 = "MT:2s" # s-projection in the 2nd atom type's MT sphere (if available).

# Plot the bandstructure and save to a file bandstructure.png
# If we just want a unweighted bandstrcture, we can omitt the weight argument here
ax = plot_fleur_bands(data, attributes, weight=weightName, limits={'y': (-10, 5)}, show=False, save_plots=True)# cmap='blues'
ax = plot_fleur_bands(data, attributes, weight=weightName1, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True)# cmap='reds'
ax = plot_fleur_bands(data, attributes, weight=weightName2, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True)# cmap='greens'
ax = plot_fleur_bands(data, attributes, weight=weightName3, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True)# cmap='blues'
plot_fleur_bands(data, attributes, weight=weightName4, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True)# cmap='blues'

I just saw that this is indeed part of an open issue: https:// github.com/JuDFTteam/masci-tools/issues/32
Feel free to contribute :-)

It does not work properly, only one picture can be saved at a time, and it will only continue to overwrite the previous picture, instead of displaying different colors on one picture

I checked for a test bandstructure of Fe it works, see attached files:


from masci_tools.io.parsers.hdf5 import HDF5Reader
from masci_tools.io.parsers.hdf5.recipes import FleurBands

from masci_tools.vis.fleur import plot_fleur_bands

filepath='banddos.hdf'

with HDF5Reader(filepath) as h5reader:
data, attributes = h5reader.read(recipe=FleurBands)

# We are interested in each state's d-projection in the MT sphere of the 1st atom type.
weightName = "MT:1d"
# Some other weights:
weightName1 = "MT:1s" # s-projection in the 1st atom type's MT sphere.
weightName2 = "MT:1p" # p-projection in the 1st atom type's MT sphere.


# Plot the bandstructure and save to a file bandstructure.png
# If we just want a unweighted bandstrcture, we can omitt the weight argument here
ax = plot_fleur_bands(data, attributes, weight=weightName, limits={'y': (-10, 5)}, show=False, save_plots=True, saveas='bandstr1', cmap='Blues')
ax = plot_fleur_bands(data, attributes, weight=weightName1, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True, saveas='bandstr2', cmap='Reds')
ax = plot_fleur_bands(data, attributes, weight=weightName2, limits={'y': (-10, 5)}, axis=ax, show=False, save_plots=True, saveas='bandstr3', cmap='Greens')


since you get a matplotlib axis back, you can add text, or legends to it. you can also save it again. To get the same colors as the DOS, you may want to define the coloring of the DOS plot and make this in accordance of the color maps you use. If you type in a wrong color map or color, you will get an error message showing you all supported color maps. You could also define your own I assume.

@gregor: it only makes sense if you have large differences in weights. Also maybe you want to highlight a defect state or something else.

To modify the plot you can also play with

markersize_min (default 0.5)
markersize_scaling (default 5.0)
alpha (default 1.0)?

Hi,

Just to add to this discussion. I now implemented a plotting routine for bandstructures, which is close to what you are looking for I think. If I understand you correctly you want a bandstructure plot, where each band is colored according to the dominant band character (has the largest weight) at that point. The following code block shows this for highlighting the characters of the first atom. You'll need the newest available version of the masci-tools package for this

from masci_tools.io.parsers.hdf5 import HDF5Reader
from masci_tools.io.parsers.hdf5.recipes import FleurBands
 
from masci_tools.vis.fleur import plot_fleur_bands_characterize
 
filepath='banddos.hdf'
 
with HDF5Reader(filepath) as h5reader:
   data, attributes = h5reader.read(recipe=FleurBands)
 
# We need to define the weights we want to highlight and their associated color
weightNames = ["MT:1s","MT:1p","MT:1d","MT:1f"]
weightColors = ["blue","green","red","yellow"]
 
# Plot the bandstructure and save to a file bandstructure.png
ax = plot_fleur_bands_characterize(data, attributes, weightName, weightColors, limits={'y': (-10, 5)}, show=False, save_plots=True)
 
 

Note that this routine is by no means finished (for example points where none of the selected characters are dominant can be colored inconsitently) and feedback is welcome

Henning

@Gregor At the moment this routine uses a rather naive approach, the color is based on which of the specified weights is largest at each eigenvalue. I implemented this mainly because someone approached me about doing such a plot for the orbital decomposition. So for example distinguishing px,py and pz by color. I'm sure there is a better way to decide the dominant character, but as a first step I was happy with it.