Difference between revisions of "Yambopy tutorial: band structures"

Revision as of 14:21, 4 April 2022

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

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.

Plot atomic orbital projected Band structure

@@ Line 5: / Line 5: @@
   $cd databases_qepy
-==Tutorial 1==
+==Tutorial 1. BN (semiconductor). Band structure==
-'''Tutorial 1. BN (semiconductor). Band structure'''
+The qepy classes are useful not only to execute Quantum Espresso but also to analyze the results.
-The classes hosted in the qepy folder are useful not only to execute Quantum Espresso but also to analyze the results.
+'''Plot Band structure'''
-'''Plot Band structure'''
+The class '''PwXML''' reads the data file generated by Quantum Espresso and post-process the data. The class is initiated doing:
+$xml = PwXML(prefix='bn', path='bands')
-The class '''PwXML''' reads the data file generated by Quantum Espresso and post-process the data.
+The variable prefix corresponds to the same variable of the QE input. The folder location is indicated by variable path.