Silicon - Revision history

Daniele: /* K-points convergence */

2025-01-17T11:45:20Z

K-points convergence

← Older revision		Revision as of 11:45, 17 January 2025
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	The file we are most interested in is the output file, <code>o-01HF_corrections.hf</code>. This file contains several columns. The fourth, labelled with <code>Ehf</code> represents the Hartree-Fock energy. This is the quantity we have to look at.		The file we are most interested in is the output file, <code>o-01HF_corrections.hf</code>. This file contains several columns. The fourth, labelled with <code>Ehf</code> represents the Hartree-Fock energy. This is the quantity we have to look at.

	Use the [[Bash_scripts\|parse_gap_hf.sh]] to parse the output files and adapt the gnuplot script provided earlier to print the values by using gnuplot		Use the [[Bash_scripts\|parse_gap_hf.sh]] to parse the output files and adapt the gnuplot script provided earlier to print the values by using gnuplot. CAUTION: the provided bash script has been prepared for an old version of Yambo, most probably you need to update to the format of the Yambo version you are using.

	> cd ../		> cd ../

Daniele: /* K-points convergence */

2025-01-17T11:28:41Z

K-points convergence

← Older revision		Revision as of 11:28, 17 January 2025
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	> yambo -F Inputs/02Cohsex -J Cohsex_HF7Ry_X0Ry-nb10		> yambo -F Inputs/02Cohsex -J Cohsex_HF7Ry_X0Ry-nb10

	Adapt the shell script provided earlier to plot the direct gap dependence on the k-points grid		Adapt the shell script provided earlier to plot the direct gap dependence on the k-points grid.
			Please note at difference of the HF case, in the output is reported the COHSEX correction and not the COHSEX queasiparticle energy.

	[[File:Cohsex_HF7Ry_X0Ry-nb10_gap_vs_kpoints.png]]		[[File:Cohsex_HF7Ry_X0Ry-nb10_gap_vs_kpoints.png]]

Daniele: /* G-vectors convergence */

2025-01-17T11:27:01Z

G-vectors convergence

← Older revision		Revision as of 11:27, 17 January 2025
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	Now edit the <code>01HF_corrections</code> file changing the field <code>EXXRLvcs=</code>3,6,7 and 15 Ry. For each case run		Now edit the <code>01HF_corrections</code> file changing the field <code>EXXRLvcs=</code>3,6,7 and 15 Ry. For each case run

	> yambo -F Inputs/01HF_corrections -J ~~HF_???Ry~~		> yambo -F Inputs/01HF_corrections -J HF_XXRy

			<code>XX=</code>3,6,7 and 15 Ry

	Now plot the HF corrections by using the [[Gnuplot_scripts\|hf_vs_cutoff.gnuplot]] script. Launch it via		Now plot the HF corrections by using the [[Gnuplot_scripts\|hf_vs_cutoff.gnuplot]] script. Launch it via

Daniele: /* G-vectors convergence */

2025-01-17T11:25:44Z

G-vectors convergence

← Older revision		Revision as of 11:25, 17 January 2025
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	> yambo -F Inputs/01HF_corrections -J HF_???Ry		> yambo -F Inputs/01HF_corrections -J HF_???Ry

	~~with <code>???</code>=3,6,7 and 15~~

	Now plot the HF corrections by using the [[Gnuplot_scripts\|hf_vs_cutoff.gnuplot]] script. Launch it via		Now plot the HF corrections by using the [[Gnuplot_scripts\|hf_vs_cutoff.gnuplot]] script. Launch it via

Davide: /* W bands */

2024-11-20T15:36:11Z

W bands

← Older revision		Revision as of 15:36, 20 November 2024
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	Open your input file and change only the input variable <code>NGsBlkXs=1 Ry</code>. Then change		Open your input file and change only the input variable <code>NGsBlkXs=1 Ry</code>. Then change

	%BndsRnXs 1 \| 20 \| # [Xs] Polarization function bands		% BndsRnXs
			1 \| 20 \| # [Xs] Polarization function bands
			%
	and run <code>yambo -F Inputs/02Cohsex -J Cohsex_HF7Ry_X1Ry-nb20</code>.		and run <code>yambo -F Inputs/02Cohsex -J Cohsex_HF7Ry_X1Ry-nb20</code>.
	Repeat the calculations using 30 and 40 bands changing <code>nb???</code> in the job string identifier. Finally check how the Chosex Direct and Indirect band gap behave as a function of the number of bands in the screening.		Repeat the calculations using 30 and 40 bands changing <code>nb???</code> in the job string identifier. Finally check how the Chosex Direct and Indirect band gap behave as a function of the number of bands in the screening.

Davide: /* COHSEX with empty bands */

2024-11-20T15:32:49Z

COHSEX with empty bands

← Older revision		Revision as of 15:32, 20 November 2024
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	Now we avoid the use of this relation in such a way to have a self-energy that depends from the conduction bands too. This can be done uncommenting flags <code>UseEbands</code> and setting the number of bands in the Green's function:		Now we avoid the use of this relation in such a way to have a self-energy that depends from the conduction bands too. This can be done uncommenting flags <code>UseEbands</code> and setting the number of bands in the Green's function:

	% GbndRnge 1 \| 10 \| # [GW] G[W] bands range		UseEbands
			% GbndRnge
			1 \| 10 \| # [GW] G[W] bands range
			%
	Repeat the previous calculations with different <code>GbndRnge</code> for instance, 10 20 30 40, and check how the COHSEX direct and indirect band gap behave as a function of the number of bands in the Green's function.		Repeat the previous calculations with different <code>GbndRnge</code> for instance, 10 20 30 40, and check how the COHSEX direct and indirect band gap behave as a function of the number of bands in the Green's function.

Davide: Saving local changes

2024-11-13T13:38:15Z

Saving local changes

← Older revision		Revision as of 13:38, 13 November 2024
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	= The material: Silicon =		= The material: Silicon =
			[[File:si_banddiagram.gif\|thumb\|x400px\|Silicon Band Structure]]

	* [http://cst-www.nrl.navy.mil/lattice/struk/a1.html FCC] lattice		* [http://cst-www.nrl.navy.mil/lattice/struk/a1.html FCC] lattice
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	* Lattice constant 10.183 [a.u.]		* Lattice constant 10.183 [a.u.]
	* Plane waves cutoff 15 Rydberg		* Plane waves cutoff 15 Rydberg
			* Direct gap 3.4 eV at Gamma
			* Indirect gap 1.1 eV between Gamma= (0 0 0) and a point X',

	=~~==Band gap===~~		= Tutorial files and Tutorial structure =

	*Direct gap 3.4 eV at Gamma
	*Indirect gap 1.1 eV betweeb Gamma and X'
	*Gamma= (0 0 0)
	*X' is a point close to X=(0 1 0)

	~~[[File:si_banddiagram.gif\|thumb\|x400px\|Silicon Band Structure]]~~

	~~= The~~ Tutorial ~~files~~ =
	Follow the instructions in [[Tutorials#Files]] and download/unpack the <code>Silicon.tar.gz</code>.		Follow the instructions in [[Tutorials#Files]] and download/unpack the <code>Silicon.tar.gz</code>.

	~~= The Tutorial structure =~~


	Once the tutorial archive file is unzipped the following folder structure will appear		Once the tutorial archive file is unzipped the following folder structure will appear

Attacc: /* Advanced GW features */

2024-02-15T14:00:45Z

Advanced GW features

← Older revision		Revision as of 14:00, 15 February 2024
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	= Advanced GW features =		= Advanced GW features =
	Some additional advanced GW features are possible with Yambo:		Some additional advanced GW features are possible with Yambo:
	* Taking into account the material anisotropy, see [https://www.yambo-code.eu/wiki/index.php/How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN#Step_7:_Taking_into_account_the_material_anisotropy \| Taking into account the material anisotropy]		* Taking into account the material anisotropy, see [https://www.yambo-code.eu/wiki/index.php/How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN#Step_7:_Taking_into_account_the_material_anisotropy Taking into account the material anisotropy]
	* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]		* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]

Attacc: /* Advanced GW features */

2024-02-15T14:00:30Z

Advanced GW features

← Older revision		Revision as of 14:00, 15 February 2024
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	= Advanced GW features =		= Advanced GW features =
	Some additional advanced GW features are possible with Yambo:		Some additional advanced GW features are possible with Yambo:
	* Taking into account the material anisotropy, see [[https://www.yambo-code.eu/wiki/index.php/How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN#Step_7:_Taking_into_account_the_material_anisotropy \| Taking into account the material anisotropy]]		* Taking into account the material anisotropy, see [https://www.yambo-code.eu/wiki/index.php/How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN#Step_7:_Taking_into_account_the_material_anisotropy \| Taking into account the material anisotropy]
	* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]		* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]

Attacc: /* Advanced GW features */

2024-02-15T14:00:19Z

Advanced GW features

← Older revision		Revision as of 14:00, 15 February 2024
Line 270:		Line 270:
	= Advanced GW features =		= Advanced GW features =
	Some additional advanced GW features are possible with Yambo:		Some additional advanced GW features are possible with Yambo:
	* Taking into account the material anisotropy, see [[~~How to obtain the quasi~~-~~particle band structure of a bulk material~~\|Taking into account the material anisotropy]]		* Taking into account the material anisotropy, see [[https://www.yambo-code.eu/wiki/index.php/How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN#Step_7:_Taking_into_account_the_material_anisotropy \| Taking into account the material anisotropy]]
	* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]		* Self consistency in G or GW in the eigenvalues, see [[Self-consistent GW on eigenvalues only]]