Crete-school

This repository contains the input files of Quantum Espresso (6.41) and Yambo (4.4) of the following tutorials:

• Basics with QE
• Ground State
• Optical Properties
• Real Time simulations

In each tutorial we have employed the following materials:

• Silicon (a bulk)
• Hexagonal Boron Nitride (a 2D material)
• SiH4 (a molecule)

To run the SiH4 yambo tutorial:

1. enter the folder tutorials tutorial-ground_state/sih4

2. run

   pw.x < sih4.scf > sih4.scf.out

3. run

   pw.x < sih4.nscf > sih4.nscf.out

4. enter pw.save folder

   cd pw.save

5. run p2y

   p2y

   which generates the SAVE folder

6. move the SAVE folder

   mv SAVE ../../../tutorial-real_time/sih4

7. enter sih4 folder

   cd ../../../tutorial-real_time/sih4

8. run yambo initialization

   yambo -F inputs/00-init

9. run yambo to compute IP optical properties

   yambo -F inputs/01-ip-reference -C 01-ip-reference

   Have a look to the input file and the output with gnuplot

Now we are ready for the real time simulations

10. remove the symmetries

ypp_rt -F inputs/02-break-sym_ypp

This will create a FixSymm folder with a new SAVE. enter it.

cd FixSymm

11. run initialization again

    yambo_rt -F ../inputs/03_init

12. run yambo_rt to perform a TD-IP simulation

yambo_rt -F ../inputs/04-ip-dynamics-delta -J delta1 -C delta1

This will create a delta1 folder with results from the real time simulation.

You can plot the polarization / current / external field

13. finally you can process the polarization to get the dielectric function

    ypp_rt -F ../inputs/05-response_ypp -J delta1 -C delta1

    The results to be plotted are again in delta1

The slides of the lectures and tutorials can be downloaded from:

https://www.dropbox.com/sh/z7i2z20pwvp4igz/AABIvpHuY1e0GNWyUI4QpwvWa?dl=0