Yambopy tutorial: band structures

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The full tutorial, including the Quantum espresso and Yambo databases that we will read, can be downloaded and extracted from the yambo website: 

$wget www.yambo-code.org/educational/tutorials/files/databases_qepy.tar
$tar -xvf databases_qepy.tar
$cd databases_qepy

Tutorial 1. BN (semiconductor). Band structure

The qepy classes are useful not only to execute Quantum Espresso but also to analyze the results.

Plot Band structure

The class PwXML reads the data file generated by Quantum Espresso and post-process the data. The class is initiated doing:

$xml = PwXML(prefix='bn', path='bands')

The variable prefix corresponds to the same variable of the QE input. The folder location is indicated by variable path.


Band structure of BN calculated at the level of DFT-LDA


Plot atomic orbital projected Band structure

Atomic orbital projected band structure of monolayer BN

Tutorial 2

Spin polarized band structure of iron calculated by DFT


Iron band structure. Size is proportional to the weights of the projection on atomic d-orbitals. Red (blue) is up (down) spin polarization.
Figure 5-iron-bands-colormap.png

Tutorial 3

Figure 6-slope-scissor.png
Figure 7-GW-band-structure-non-interpolated.png
Figure 8-GW-band-structure-interpolated.png
Figure 8-GW-band-structure-comparison.png

Links

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