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FATBANDS.nc file¶
The FATBANDS.nc file contains the projection of the KS wavefunctions onto atom-centered
functions with given angular momentum $l$.
The file is generated by using the prtdos variable either in a SCF or NSCF run.
One can use the abiopen function provided by abilab to open the file and generate an instance of FatbandsFile.
Alternatively, use the abiopen.py script to open the file inside the shell with the syntax:
abiopen.py out_FATBANDS.nc
This command will start the ipython interpreter so that one can interact directly
with the FatbandFile object (named abifile inside ipython).
To generate a jupyter notebook use:
abiopen.py out_FATBANDS.nc -nb
For a quick visualization of the data, use:
abiopen.py out_FATBANDS.nc -e# Use this at the beginning of your script so that your code will be compatible with python3
from __future__ import print_function, division, unicode_literals
import warnings
warnings.filterwarnings("ignore") # Ignore warnings
from abipy import abilab
abilab.enable_notebook() # This line tells AbiPy we are running inside a notebook
import abipy.data as abidata
# This line configures matplotlib to show figures embedded in the notebook.
# Replace `inline` with `notebook` in classic notebook
%matplotlib inline
# Option available in jupyterlab. See https://github.com/matplotlib/jupyter-matplotlib
#%matplotlib widget
# This fatbands file has been produced on a k-path so it is not suitable for DOS calculations.
fbnc_kpath = abilab.abiopen(abidata.ref_file("mgb2_kpath_FATBANDS.nc"))
To print file info i.e., dimensions, variables, etc. (note that prtdos = 3, so LM decomposition is not available)
print(fbnc_kpath)
fbnc_kpath.structure.plot();
To plot the k-points belonging to the path:
fbnc_kpath.ebands.kpoints.plot();
To plot the electronic fatbands grouped by atomic type:
fbnc_kpath.plot_fatbands_typeview(tight_layout=True);
To plot the electronic fatbands grouped by $l$:
fbnc_kpath.plot_fatbands_lview(tight_layout=True);
Now we read another FATBANDS.nc file produced on 18x18x18 k-mesh
fbnc_kmesh = abilab.abiopen(abidata.ref_file("mgb2_kmesh181818_FATBANDS.nc"))
print(fbnc_kpath)
and plot the $l$-PJDOS grouped by atomic type:
fbnc_kmesh.plot_pjdos_typeview(tight_layout=True);
Plot the L-PJDOS grouped by L:
fbnc_kmesh.plot_pjdos_lview(tight_layout=True);
Now we use the two netcdf files to produce plots with fatbands + PJDOSEs. The data for the DOS is taken from pjdosfile.
fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, view="type", tight_layout=True);
fatbands + PJDOS grouped by L:
fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, view="lview", tight_layout=True);
fbnc_kpath.close()
fbnc_kmesh.close()
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