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 download or copy the relevant tarballs, and unpack.<br>
Before starting, you need to obtain the tarballs for hBN and hBN-2D. See instructions on the [[Tutorials|main tutorials page]].
* Download: follow this LINK
* CECAM students: <code>$ cp /tutoadmin/hBN.tar.gz /tutoadmin/hBN-2D.tar.gz .</code>
and unpack the files. They follow a common file structure with all Yambo tutorial files.
$ tar -zxvf hBN.tar.gz hBN-2D.tar.gz
$ cd YAMBO_TUTORIALS


The steps are the following: <!--Menu appears here-->
The steps are the following: <!--Menu appears here-->
===Step 0: Download the Files===
Follow the instructions in the [[Tutorials#Files|Tutorial Files]] to get the  <code>hBN</code> and <code>hBN-2D</code> tutorial files.


===Step 1: DFT calculation of bulk hBN and conversion to Yambo===
===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..." '''  
Follow the DFT and p2y module on '''[[Bulk material: h-BN|database generation for bulk hBN]]''' and then '''return to this tutorial "First steps..." '''  


There is no need to complete the module on 2D BN.
There is no need to complete the DFT and p2y module on '''[[2D_material:_h-BN_sheet|database generation in 2D hBN]]''', but you may do so if you wish. '''(CECAM 2021, skip this step)'''


===Step 2: Initialization of Yambo databases===
===Step 2: Initialization of Yambo databases===
Use the ''SAVE'' folders that are already provided. For the CECAM tutorial, do:
Use the ''SAVE'' folders that are already provided, rather than any ones you may have generated previously.  
$ cd YAMBO_TUTORIALS/hBN/YAMBO
 
Now follow the module on '''[[Initialization]]''', for both hBN and 2D-hBN, and '''return to this tutorial "First steps..." '''  
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===
===Step 3: Yambo's command line interface===
Yambo uses a command line interface to select tasks, generate input files, and control the runtime behaviour.  
Yambo uses a command-line interface to select tasks, generate input files, and control the runtime behavior.  


Command line options are thus divided into '''uppercase''' and '''lowercase''' options:
<!--
* Lowercase: generate input files (and launch the <code>vi</code> editor)
For Yambo 4.5: Follow the module on '''[[Input_file_generation_and_command_line_options|Input file generation and command line options (4.5)]]''' for bulk hBN and then return to this tutorial "First steps...".
* 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
For Yambo 5.0: Follow the module on '''[[Input_file_generation_and_command_line_options_5.0|Input file generation and command line options (5.0)]]''' for bulk hBN and then return to this tutorial "First steps...".
# the module on '''[[Input_file_generation|input file generation]]''' (lower case options), and then
# the module on '''[[Command_line_options|command line options]]''' (upper case options)
 
and then return to this tutorial "First steps...".


===Step 4: Optical absorption in hBN===
===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..." '''
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===
===Step 5: Optical absorption in 2D BN===
Follow the module on '''[[Local fields]]''' for 2D BN.


== Links ==
To complete the tutorial you should use the preprepared ''SAVE'' folder for 2D BN and follow the module on '''[[Local fields]]'''.
* [[Tutorials|Back to tutorials menu]]
 
<br>
<!-- {{Tutorialsmenu1|Prev=[[Tutorials]]|Now=[[Initialization]]|Next=[[Tutorials]]}} -->
 
{| style="width:100%" border="1"
|style="width:15%; text-align:left"|Prev: [[Tutorials|Tutorials Home]]
|style="width:50%; text-align:center"|Now: [[Tutorials|Tutorials Home]] --> [[First_steps:_a_walk_through_from_DFT_to_optical_properties|First steps]]  
|style="width:35%; text-align:right"|Next: If you did everything, choose another tutorial in the menu
|-
|}

Latest revision as of 14:20, 1 April 2021

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).

Atomic structure of bulk hBN Atomic structure of 2D hBN

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 0: Download the Files

Follow the instructions in the Tutorial Files to get the hBN and hBN-2D tutorial files.

Step 1: DFT calculation of bulk hBN and conversion to Yambo

Follow the DFT and p2y module on database generation for bulk hBN and then return to this tutorial "First steps..."

There is no need to complete the DFT and p2y module on database generation in 2D hBN, but you may do so if you wish. (CECAM 2021, skip this step)

Step 2: Initialization of Yambo databases

Use the SAVE folders that are already provided, rather than any ones you may have generated previously.

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 behavior.


For Yambo 5.0: Follow the module on Input file generation and command line options (5.0) for bulk hBN 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

To complete the tutorial you should use the preprepared SAVE folder for 2D BN and follow the module on Local fields.


Prev: Tutorials Home Now: Tutorials Home --> First steps Next: If you did everything, choose another tutorial in the menu
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