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In this tutorial you will learn how to calculate optical spectra at the RPA level for bulk hBN including local field effects by solving the Dyson equation for Χ or X. | |||
Blah | Blah | ||
[[File:Yambo-CH5.png|x40px|Yambo tutorial image]] | [[File:Yambo-CH5.png|x40px|Yambo tutorial image]] | ||
[[File:Yambo-CH6.png|x60px|Yambo tutorial image]] | [[File:Yambo-CH6.png|x60px|Yambo tutorial image]] | ||
[[File:Yambo-CH7.png|x60px|Yambo tutorial image]] | [[File:Yambo-CH7.png|x60px|Yambo tutorial image]] | ||
== Prerequisites == | |||
* You must first complete the "How to use Yambo" tutorial | |||
'''You will need''': | |||
* The <code>SAVE</code> databases for bulk hBN | |||
* The <code>yambo</code> executable | |||
* <code>gnuplot</code>, for plotting spectra | |||
== Choosing input parameters == | |||
Enter the folder for bulk hBN that contains the SAVE directory, and generate the input file. From <code>yambo -H</code> you should understand that the correct option is <code>yambo -o c</code>. Let's add some command line options: | |||
<!--If you have already worked in this folder, you might like to clean up any old files, and run the initialization again: | |||
cd YAMBO_TUTORIALS/hBN/YAMBO | |||
rm yambo.in SAVE/ndb.* | |||
yambo | |||
Take care to '''not''' delete the <code>ns.*</code> files. --> | |||
$ cd YAMBO_TUTORIALS/hBN/YAMBO | |||
$ yambo -o c -F yambo.in_IP -J Full | |||
This corresponds to optical properties in G-space at the independent particle level (<code>Chimod= "IP"</code>). | |||
====Summary==== | |||
From this tutorial you've learned: | |||
* How to compute a simple optical spectrum | |||
* How to reduce the computational load through reducing the G-vector/energy cut off and removing the Vnl term | |||
* How to plot different components of the dielectric tensor | |||
* How to use the <code>-J</code> option to neatly label and organise files and databases | |||
== Links == | |||
* [[RPA-LF|Local fields]] | |||
* [[Tutorials|Back to tutorials menu]] | |||
Revision as of 15:55, 28 March 2017
In this tutorial you will learn how to calculate optical spectra at the RPA level for bulk hBN including local field effects by solving the Dyson equation for Χ or X.
Blah
Prerequisites
- You must first complete the "How to use Yambo" tutorial
You will need:
- The
SAVEdatabases for bulk hBN - The
yamboexecutable gnuplot, for plotting spectra
Choosing input parameters
Enter the folder for bulk hBN that contains the SAVE directory, and generate the input file. From yambo -H you should understand that the correct option is yambo -o c. Let's add some command line options:
$ cd YAMBO_TUTORIALS/hBN/YAMBO $ yambo -o c -F yambo.in_IP -J Full
This corresponds to optical properties in G-space at the independent particle level (Chimod= "IP").
Summary
From this tutorial you've learned:
- How to compute a simple optical spectrum
- How to reduce the computational load through reducing the G-vector/energy cut off and removing the Vnl term
- How to plot different components of the dielectric tensor
- How to use the
-Joption to neatly label and organise files and databases