Difference between revisions of "First steps: a walk through from DFT to optical properties"
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[[File:HBN2.png|x200px|Atomic structure of 2D hBN]] | [[File:HBN2.png|x200px|Atomic structure of 2D hBN]] | ||
Before starting, you need to | Before starting, you need to obtain the tarballs for hBN and hBN-2D. See instructions on the [[Tutorials|main tutorials page]]. | ||
The steps are the following: <!--Menu appears here--> | The steps are the following: <!--Menu appears here--> |
Revision as of 13:17, 3 April 2017
In this tutorial you will learn how to calculate optical spectra using Yambo, starting from a DFT calculation and ending with a look at local field effects in the optical response.
We will use a 3D system (bulk hBN) and a 2D system (hBN sheet).
Before starting, you need to obtain the tarballs for hBN and hBN-2D. See instructions on the main tutorials page.
The steps are the following:
Step 1: DFT calculation of bulk hBN and conversion to Yambo
Follow the module on Bulk material: h-BN and then return to this tutorial "First steps..."
There is no need to complete the module on 2D BN.
Step 2: Initialization of Yambo databases
Use the SAVE folders that are already provided. For the CECAM tutorial, do:
$ cd YAMBO_TUTORIALS/hBN/YAMBO
Now follow the module on Initialization, for both hBN and 2D-hBN, and return to this tutorial "First steps..."
Step 3: Yambo's command line interface
Yambo uses a command line interface to select tasks, generate input files, and control the runtime behaviour.
Command line options are thus divided into uppercase and lowercase options:
- Lowercase: generate input files (and launch the
vi
editor) - Uppercase: modify Yambo's default settings, at run time and when generating input files
Lowercase and uppercase options can be used together.
Starting from the hBN/YAMBO folder, follow
- the module on input file generation (lower case options), and then
- the module on command line options (upper case options)
and then return to this tutorial "First steps...".
Step 4: Optical absorption in hBN
Follow the module on Optics at the independent particle level for bulk hBN and return to this tutorial "First steps..."
Step 5: Optical absorption in 2D BN
Follow the module on Local fields for 2D BN.