SOC - Revision history

Davide: Uncommented perturbative SOC

2025-09-15T09:30:43Z

Uncommented perturbative SOC

← Older revision		Revision as of 09:30, 15 September 2025
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	You will find the two files <code>o-06_bse.exc_weights_at_#N</code> and <code>o-06_bse.exc_amplitude_at_#N</code>. In these files you will find informations on the highest strenght exciton in the E1 peak region.		You will find the two files <code>o-06_bse.exc_weights_at_#N</code> and <code>o-06_bse.exc_amplitude_at_#N</code>. In these files you will find informations on the highest strenght exciton in the E1 peak region.

	~~<!--~~
	= Perturbative SOC approach =		= Perturbative SOC approach =

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	Not converged results are presented below.		Not converged results are presented below.
	[[File:GaSb perturbative soc 1.png\|600px\|thumb\|center]]		[[File:GaSb perturbative soc 1.png\|600px\|thumb\|center]]
	~~-->~~

	= Other excercises =		= Other excercises =

Davide: /* Introduction */

2025-09-10T09:08:30Z

Introduction

← Older revision		Revision as of 09:08, 10 September 2025
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	* YAMBO - contains Example of yambo input files (Input folder) and output files (References folder)		* YAMBO - contains Example of yambo input files (Input folder) and output files (References folder)

	In the next section we show how to generate the databases running QE		In the next section we show how to generate the databases running QE. If you prefer to skip that step, you can also download pre-computed databases at the following link: [https://media.yambo-code.eu/educational/tutorials/files/GaSb_DBs.tar.gz GaSb_DBs.tar.gz]

	= DFT band structure =		= DFT band structure =

Davide at 09:06, 10 September 2025

2025-09-10T09:06:07Z

← Older revision		Revision as of 09:06, 10 September 2025
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	Image:SOC_GaSb_bands.png\|Origin in k-space of the E1 peak		Image:SOC_GaSb_bands.png\|Origin in k-space of the E1 peak
	</gallery>		</gallery>

	~~= DFT band structure =~~

	For this tutorial we provide two state (GS) databases (DBs), one contains the GS-DBs with the effect of SOC included and one without. The idea is to repeat the same calculation for both database and compare the results and the performances of the code. GaSb input files can be downloaded from the following link [https://media.yambo-code.eu/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz], and can be unarchived using the following command:		For this tutorial we provide two state (GS) databases (DBs), one contains the GS-DBs with the effect of SOC included and one without. The idea is to repeat the same calculation for both database and compare the results and the performances of the code. GaSb input files can be downloaded from the following link [https://media.yambo-code.eu/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz], and can be unarchived using the following command:
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	* YAMBO - contains Example of yambo input files (Input folder) and output files (References folder)		* YAMBO - contains Example of yambo input files (Input folder) and output files (References folder)

	To ~~start~~ the ~~tutorial~~ you must enter the Pwscf folder and generate the KS databases		In the next section we show how to generate the databases running QE

			= DFT band structure =

			To generate the KS WFs and energies databases, you must enter the Pwscf folder and generate the KS databases
	$ cd Pwscf		$ cd Pwscf
	$ pw.x < 01_scf_kx4.in > 01_scf_kx4.out		$ pw.x < 01_scf_kx4.in > 01_scf_kx4.out

Davide: /* Effect of spin-orbit interaction on the band structure of GaSb */

2025-09-10T06:14:13Z

Effect of spin-orbit interaction on the band structure of GaSb

← Older revision		Revision as of 06:14, 10 September 2025
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	= Effect of spin-orbit interaction on the band structure of GaSb =		= Effect of spin-orbit interaction on the band structure of GaSb =

	Now we will perform a G<sub>0</sub>W<sub>0</sub> calculation to correct the DFT-LDA bandstructure. We assume that you are already familiar with the concept of screening needed to build up the GW self-energy and thus the QP corrections. ~~Create~~ a local folder ''My_inputs'' and generate the input for a G<sub>0</sub>W<sub>0</sub> calculation within the plasmon-pole approximation using the following command:		Now we will perform a G<sub>0</sub>W<sub>0</sub> calculation to correct the DFT-LDA bandstructure. We assume that you are already familiar with the concept of screening needed to build up the GW self-energy and thus the QP corrections. At this stage we assume you are already inside 4x4x4_shifted+GAMMA. There, create a local folder ''My_inputs'' and generate the input for a G<sub>0</sub>W<sub>0</sub> calculation within the plasmon-pole approximation using the following command:
	~~$ cd 4x4x4_shifted+GAMMA~~
	$ mkdir My_inputs		$ mkdir My_inputs
	$ yambo -p p -g n -V RL -F My_inputs/02_GW.in		$ yambo -p p -g n -V RL -F My_inputs/02_GW.in

Davide: /* DFT band structure */

2025-09-10T06:12:40Z

DFT band structure

← Older revision		Revision as of 06:12, 10 September 2025
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	$ tar -xzf GaSb.tar.gz		$ tar -xzf GaSb.tar.gz

	As in the other tutorials, you will find two main folders:		As in the other tutorials, you will find two main folders, Without_SOC and With_SOC.
			To avoid continuously switching between the <code>Without_SOC</code> and <code>With_SOC</code> directories, we recommend opening two terminals: keep one terminal for the without SOC case and the other for the with SOC case.
			$ cd GaSb/With_SOC # terminal 1
			$ cd GaSb/Without_SOC # terminal 2

			Inside each of the two there are two subfolders:

			* Pwscf - contains the input files and the pseudo-potentials for Quantum ESPRESSO, to generate the ground-state databases (GS-DBs) yourself.
			* YAMBO - contains Example of yambo input files (Input folder) and output files (References folder)

	* WSCF – contains the ~~input files for Quantum ESPRESSO, in case~~ you ~~prefer to~~ generate the ~~ground-state~~ databases ~~(GS-DBs) yourself~~.		To start the tutorial you must enter the Pwscf folder and generate the KS databases
	* YAMBO – contains the pre-generated GS-DBs		$ cd Pwscf
	* Input - Example of input files		$ pw.x < 01_scf_kx4.in > 01_scf_kx4.out
	* References - Example of yambo output files		$ pw.x < 02_nscf_kx4_shifted+Gamma.in > 02_nscf_kx4_shifted+Gamma.out
			$ cd GaSb.save
			$ p2y

	~~To avoid continuously switching between the <code>Without_SOC</code> and <code>With_SOC</code> directories, we recommend opening two terminals: keep one terminal~~ for the ~~without SOC case and~~ the ~~other for~~ the ~~with SOC case~~.		You just generated your SAVE folder to be used for the YAMBO tutorial. We are going to move it inside a dedicated folder under Yambo
			Let's have a look to the content of the Yambo folder.
			$ ls ../../YAMBO
			4x4x4_shifted+GAMMA 6x6x6_shifted Inputs Reference

	~~Let's have a look to the content of~~ the folders. ~~For example~~ we ~~can enter in~~ the <code>~~GaSb/With_SOC/~~</code> folder		Inside the YAMBO folder there are indeed two folders corresponding to two different k-points meshes. In this tutorial we will use the <code>4x4x4_shifted+GAMMA</code> folder for the computation of the QP corrections within the G<sub>0</sub>W<sub>0</sub> approximation. It is a k-points grid obtained as the sum of a 4x4x4 k-points grid centered in Gamma and a 4x4x4 grid shifted. Instead for the computation of the optical properties we will use the <code>6x6x6_shifted</code> folder. It is a 6x6x6 k-points grid shifted from Gamma. In the References folder yuo will find runs for the grids, <code>10x10x10_shifted</code> and <code>14x14x14_shifted</code> used to do a minimum convergence of the optical properties against the number of k-points. (pay attention that the BSE calculations with bigger grids will be very memory and time demanding!). Later, you can generate the corresponding SAVE folders as well if you wish.
	~~$ cd GaSb~~/~~With_SOC~~/~~YAMBO~~
	~~$ ls~~
	~~4x4x4_shifted+GAMMA~~ 6x6x6_shifted 10x10x10_shifted 14x14x14_shifted ~~Inputs Reference_Outputs~~

	~~Inside the YAMBO~~ folder ~~there are indeed four folders corresponding to four different k-points meshes. In this tutorial we will use the <code>~~4x4x4_shifted+GAMMA~~</code> folder for the computation of the QP corrections within the G<sub>0</sub>W<sub>0</sub> approximation~~. ~~It is a k-points grid obtained as the sum of a 4x4x4 k-points grid centered in Gamma and a 4x4x4 grid shifted~~. ~~Instead for the computation of the optical properties we will use the <code>6x6x6_shifted<~~/~~code> folder~~. ~~It is a 6x6x6 k-points grid shifted from Gamma~~. ~~The other two folders, <code>10x10x10_shifted<~~/code> and <code>14x14x14_shifted</code> can be used to do a minimum convergence of the optical properties against the number of k-points (pay attention that the BSE calculations with bigger grids will be very memory and time demanding!).		For now let's move our SAVE folder inside 4x4x4_shifted+GAMMA
			$ mv SAVE ../../YAMBO

	The first part of the tutorial is on the computation of the QP corrections. So let's enter the <code>4x4x4_shifted+GAMMA</code> grid and, as seen in other tutorials run the Initialization:		The first part of the tutorial is on the computation of the QP corrections. So let's enter the <code>4x4x4_shifted+GAMMA</code> grid and, as seen in other tutorials run the Initialization:

	$ cd 4x4x4_shifted+GAMMA/		$ cd ../../YAMBO/4x4x4_shifted+GAMMA/
	$ yambo		$ yambo
	Now compare the result of the two setup runs.		Now compare the result of the two setup runs.

Davide: /* RPA-IP absorption */

2025-09-09T15:39:37Z

RPA-IP absorption

← Older revision		Revision as of 15:39, 9 September 2025
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	[[File:SOC_GaSb_absorption_RPA.jpg\|600px\|center\|GaSb absorption RPA]]		[[File:SOC_GaSb_absorption_RPA.jpg\|600px\|center\|GaSb absorption RPA]]
	If you wish to obtain a reasonable spectrum however the 6x6x6 kpts grid is not enough. In order to check the convergence with the number of k-points you should ~~run the same kind of calculations on other~~ k-points meshes~~, either using the ones we provided ot creating new ones~~ using the input files in the Pwscf folder (see section [[more.php\|More on GaSb]] for more advanced calculations).		If you wish to obtain a reasonable spectrum however the 6x6x6 kpts grid is not enough. In order to check the convergence with the number of k-points you should generate denser k-points meshes using the input files provided in the Pwscf folder.
			<!-- (see section [[more.php\|More on GaSb]] for more advanced calculations).-->

	In the directories Reference_Outputs several RPA dielectric functions are saved with the dielectric function calculated with the 10x10x10 and the 14x14x14 k-grid. You will learn that within RPA spectra the lowest energy peak is under-estimated. Also the spectra with and without SOC look very similar and the SO splitting is almost not present. This is clearly due to the excitonic nature of the E1 peak which can be correctly described only including the electron-hole interaction.		In the directories Reference_Outputs several RPA dielectric functions are saved with the dielectric function calculated with the 10x10x10 and the 14x14x14 k-grid. You will learn that within RPA spectra the lowest energy peak is under-estimated. Also the spectra with and without SOC look very similar and the SO splitting is almost not present. This is clearly due to the excitonic nature of the E1 peak which can be correctly described only including the electron-hole interaction.

Davide: Commented part on perturbative SOC. To check

2025-09-08T09:37:05Z

Commented part on perturbative SOC. To check

← Older revision		Revision as of 09:37, 8 September 2025
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	You will find the two files <code>o-06_bse.exc_weights_at_#N</code> and <code>o-06_bse.exc_amplitude_at_#N</code>. In these files you will find informations on the highest strenght exciton in the E1 peak region.		You will find the two files <code>o-06_bse.exc_weights_at_#N</code> and <code>o-06_bse.exc_amplitude_at_#N</code>. In these files you will find informations on the highest strenght exciton in the E1 peak region.

			<!--
	= Perturbative SOC approach =		= Perturbative SOC approach =

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	Not converged results are presented below.		Not converged results are presented below.
	[[File:GaSb perturbative soc 1.png\|600px\|thumb\|center]]		[[File:GaSb perturbative soc 1.png\|600px\|thumb\|center]]
			-->

	= Other excercises =		= Other excercises =

Davide: /* RPA absorption with local fieldds */

2025-09-08T09:04:30Z

RPA absorption with local fieldds

← Older revision		Revision as of 09:04, 8 September 2025
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	[[File:SOC_GaSb_absorption_RPA.png\|600px\|center\|GaSb absorption RPA]]		[[File:SOC_GaSb_absorption_RPA.png\|600px\|center\|GaSb absorption RPA]]

	== RPA absorption with local ~~fieldds~~ ==		== RPA absorption with local fields ==

	To also include the local fields effect you can generate the input with the command:		To also include the local fields effect you can generate the input with the command:

Petru Milev: /* Perturbative SOC approach */

2025-09-03T14:21:16Z

Perturbative SOC approach

← Older revision		Revision as of 14:21, 3 September 2025
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	SOC_splitting= 0.01 eV # SOC splitting between the levels		SOC_splitting= 0.01 eV # SOC splitting between the levels
	% bands_to_map		% bands_to_map
	7 \| 12 \| # Number of bands to map		5 \| 12 \| # Number of bands to map
	%		%
	bands_buffer=1		bands_buffer=1

Petru Milev: /* Using Static Screening without SOC, for the SOC case */

2025-09-03T14:16:41Z

Using Static Screening without SOC, for the SOC case

← Older revision		Revision as of 14:16, 3 September 2025
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	[[File:GaSb screening w and wo soc second.png\|600px\|frameless\|center]]		[[File:GaSb screening w and wo soc second.png\|600px\|frameless\|center]]
	~~.png\|600px\|thumb\|center]]~~

	= Exciton analysis =		= Exciton analysis =