Second-harmonic generation of 2D-hBN - Revision history

Attacc: /* Step 2: Independent-particle approximation */

2024-02-22T11:05:56Z

Step 2: Independent-particle approximation

← Older revision		Revision as of 11:05, 22 February 2024
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	#EvalCurrent # [NL] Evaluate the current		#EvalCurrent # [NL] Evaluate the current
	#FrPolPerdic # [DIP] Force periodicity of polarization respect to the external field		#FrPolPerdic # [DIP] Force periodicity of polarization respect to the external field
	~~HARRLvcs= <span style="color:red">1000 mHa</span> # [HA] Hartree RL components~~
	~~EXXRLvcs= <span style="color:red">1000 mHa</span> # [XX] Exchange RL components~~
	% Field1_Freq		% Field1_Freq
	0.100000 \| 0.100000 \| eV # [RT Field1] Frequency		0.100000 \| 0.100000 \| eV # [RT Field1] Frequency

2023-05-25T14:23:14Z

Run the simulation

← Older revision		Revision as of 14:23, 25 May 2023
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	1.000000 \| 1.000000 \| 0.000000 \| # [RT Field1] Versor		1.000000 \| 1.000000 \| 0.000000 \| # [RT Field1] Versor
	%		%
			HARRLvcs= 1000 mHa # [HA] Hartree RL components
			EXXRLvcs= 1000 mHa # [XX] Exchange RL components

	Then run the simulation using e.g. mpi and 4 cores:		Then run the simulation using e.g. mpi and 4 cores:

2023-05-25T13:31:44Z

Output post-processing: the dielectric function

← Older revision		Revision as of 13:31, 25 May 2023
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	To run the post-processing, use the command:		To run the post-processing, use the command:
	ypp_nl -F 02_SHG_ip_pp.in -J 01_SHG_ip -C 01_SHG_ip_files.		ypp_nl -F 02_SHG_ip_pp.in -J 01_SHG_ip -C 01_SHG_ip_files

	In <code>01_SHG_ip_files</code> the following files were generated		In <code>01_SHG_ip_files</code> the following files were generated

2023-05-25T13:23:43Z

Output post-processing: the dielectric function

← Older revision		Revision as of 13:23, 25 May 2023
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	To run the post-processing, use the command:		To run the post-processing, use the command:
	ypp_nl -F ~~Inputs_shg/ypp_shg~~.in -J ~~TD-IP_nl~~ -C ~~TD-IP_nl~~.		ypp_nl -F 02_SHG_ip_pp.in -J 01_SHG_ip -C 01_SHG_ip_files.

	In <code>01_SHG_ip_files</code> the following files were generated		In <code>01_SHG_ip_files</code> the following files were generated

2023-05-25T13:21:52Z

Output post-processing: the dielectric function

← Older revision		Revision as of 13:21, 25 May 2023
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	nonlinear # [R] Non-linear response analysis		nonlinear # [R] Non-linear response analysis
	<span style="color:red"Xorder= 4</span> # Max order of the response/exc functions		<span style="color:red">Xorder= 4</span> # Max order of the response/exc functions
	% TimeRange		% TimeRange
	-1.000000 \|-1.000000 \| fs # Time-window where processing is done		-1.000000 \|-1.000000 \| fs # Time-window where processing is done

2023-05-25T12:22:26Z

Step 2: Independent-particle approximation

2023-05-25T12:21:50Z

Step 2: Independent-particle approximation

2023-05-25T12:21:35Z

Step 1: Prerequisites

← Older revision		Revision as of 12:21, 25 May 2023
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	Then run the pre-processing job:		Then run the pre-processing job:
	ypp_nl -F 00_removesym.in ~~J 00_removesym~~		ypp_nl -F 00_removesym.in
	This creates the directory <code>FixSymm</code>. Change directory to <code>FixSymm</code>. This contains the <code>SAVE</code> directory with reduced symmetries, compatible with the direction of the field. Now run the setup again (<code>yambo_nl -nompi</code>).		This creates the directory <code>FixSymm</code>. Change directory to <code>FixSymm</code>. This contains the <code>SAVE</code> directory with reduced symmetries, compatible with the direction of the field. Now run the setup again (<code>yambo_nl -nompi</code>).

2023-05-25T12:20:26Z

Step 1: Prerequisites

← Older revision		Revision as of 12:20, 25 May 2023
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	You should be in the folder <code>YAMBO_TUTORIALS/hBN-2D/YAMBO/</code>.		You should be in the folder <code>YAMBO_TUTORIALS/hBN-2D/YAMBO/</code>.
	In this example, we will consider a single layer of hexagonal boron nitride (hBN).		In this example, we will consider a single layer of hexagonal boron nitride (hBN).
	Execute the ~~command~~		Execute the commands (remember to ad -nompi if you run on marconi100)
			yambo_nl
	ypp_nl -fixsym -F 00_removesym.in		ypp_nl -fixsym -F 00_removesym.in
	to create the input, to remove the symmetries which are not compatible with the field:		to create the input, to remove the symmetries which are not compatible with the field:

2023-05-25T12:16:23Z

Step 1: Prerequisites

← Older revision		Revision as of 12:16, 25 May 2023
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	= Step 1: Prerequisites =		= Step 1: Prerequisites =
	You should be in the folder <code>YAMBO_TUTORIALS/hBN-2D/YAMBO/</code>.		You should be in the folder <code>YAMBO_TUTORIALS/hBN-2D/YAMBO/</code>.
	In this example, we will consider a single layer of hexagonal boron nitride (hBN). Before running real time simulations to compute the SHG in <code>yambo</code> you need to download input files and Yambo databases for this tutorial here: [[wget https://media.yambo-code.eu/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]].		In this example, we will consider a single layer of hexagonal boron nitride (hBN).
	~~Unzip the tarball and change directory to <code>YAMBO</code> and run the setup (<code>yambo_nl -nompi</code>~~).
	Execute the command		Execute the command
	ypp_nl -fixsym -F 00_removesym.in		ypp_nl -fixsym -F 00_removesym.in