Dielectric function from Bloch-states dynamics - Revision history

Davide: /* Run the simulations */

2023-05-25T13:31:42Z

Run the simulations

← Older revision		Revision as of 13:31, 25 May 2023
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	Run the calculation:		Run the calculation:

	nohup yambo_nl -F Inputs_nl/~~04_td_sex~~.in -J "TD-SEX_nl,COLL_HSEX" -C TD-SEX_nl		nohup yambo_nl -F Inputs_nl/04_td-sex.in -J "TD-SEX_nl,COLL_HSEX" -C TD-SEX_nl

	== Output postprocessing: dielectric function ==		== Output postprocessing: dielectric function ==

Davide: /* Run the simulations */

2023-05-25T12:55:43Z

Run the simulations

← Older revision		Revision as of 12:55, 25 May 2023
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	and then monitor the progress with		and then monitor the progress with
	tail -f TD-IP_nl/o-TD-IP_nl.polarization_F1		tail -f TD-IP_nl/o-TD-IP_nl.polarization_F1
			ctrl+C

	The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.		The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.

Davide: /* Run the simulations */

2023-05-25T12:48:38Z

Run the simulations

← Older revision		Revision as of 12:48, 25 May 2023
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	Now run		Now run
	nohup yambo_nl -nompi ~~-nl n~~ -F Inputs_nl/01_td_ip.in -J TD-IP_nl -C TD-IP_nl &		nohup yambo_nl -nompi -F Inputs_nl/01_td_ip.in -J TD-IP_nl -C TD-IP_nl &
	and then monitor the progress with		and then monitor the progress with
	tail -f TD-IP_nl/o-TD-IP_nl.polarization_F1		tail -f TD-IP_nl/o-TD-IP_nl.polarization_F1

Davide: /* Output postprocessing: the dielectric function */

2023-05-25T12:04:35Z

Output postprocessing: the dielectric function

← Older revision		Revision as of 12:04, 25 May 2023
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	Plot the dielectric constant and compare it with the linear response and the density-matrix formalism (available from the [[Real time approach to linear response]] tutorial):		Plot the dielectric constant and compare it with the linear response and the density-matrix formalism (available from the [[Real time approach to linear response]] tutorial):
	gnuplot		gnuplot
	plot "CHI_IP/o-CHI_IP.eps_q1_ip" u 1:2 w l		plot "../CHI_IP/o-CHI_IP.eps_q1_ip" u 1:2 w l
	rep "TD-IP_rt/o-TD-IP_rt.YPP-eps_along_E" u 1:2 w l		rep "TD-IP_rt/o-TD-IP_rt.YPP-eps_along_E" u 1:2 w l
	rep "TD-IP_nl/o-TD-IP_nl.YPP-eps_along_E" u 1:2 w l		rep "TD-IP_nl/o-TD-IP_nl.YPP-eps_along_E" u 1:2 w l

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

2023-05-25T12:02:45Z

Step 2: Independent-particle approximation

← Older revision		Revision as of 12:02, 25 May 2023
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	Plot the third column of <code>o-TD-IP_nl.polarization_F1</code> versus the first one (time-variable) to get the time-dependent polarization along the y-direction:		Plot the third column of <code>o-TD-IP_nl.polarization_F1</code> versus the first one (time-variable) to get the time-dependent polarization along the y-direction:
	gnuplot> p 'TD-IP_nl/o-TD-IP_nl.polarization_F1' u 1:3 w l		gnuplot> p 'TD-IP_nl/o-TD-IP_nl.polarization_F1' u 1:3 w l
			gnuplot> rep 'TD-IP_rt/o-TD-IP_rt.polarization' u 1:3 w p

	[[File:Bn polarization.png\|thumb\|center\|900px\|Real-time polarization in the y-direction]]		[[File:Bn polarization.png\|thumb\|center\|900px\|Real-time polarization in the y-direction]]

Davide: /* Run the simulations */

2023-05-25T11:54:57Z

Run the simulations

← Older revision		Revision as of 11:54, 25 May 2023
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	The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.		The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.
	The simulation takes longer than the density-matrix counterpart. This is the price to pay for computing the polarization as a Berry Phase. While there is no gain for calculating the linear response, this allows computing nonlinear coefficients, which cannot be obtained within the density based approach. Have a look at the time profile of the run towards the end of the <code>r_optics_nloptics</code> (absolute time may differ):		The simulation takes longer than the density-matrix counterpart. This is the price to pay for computing the polarization as a Berry Phase. While there is no gain for calculating the linear response, this allows computing nonlinear coefficients, which cannot be obtained within the density based approach. Have a look at the time profile of the run towards the end of the <code>r_optics_nloptics</code> (absolute time may differ):
	NL ~~Berry Pol NEQ~~ : 2.~~2409s~~ CPU ( ~~5502~~ calls, 0.~~000~~ sec avg)		DIPOLE_buil_covariants : 2.9848s CPU
	~~io_WF~~ : 3.~~8788s~~ CPU ( ~~757~~ calls, 0.~~005~~ sec avg)		NL Integrator : 3.9656s CPU ( 5501 calls, 0.001 sec avg)
	~~DIPOLE_overlaps~~ : 4.~~1834s~~ CPU		Dipoles : 5.3532s CPU
	~~DIPOLE_buil_covariants : 5~~.~~5611s CPU~~		NL Hamiltonian : 23.7586s CPU (11002 calls, 0.002 sec avg)
	~~Dipoles : 7.3264s CPU~~		NL Berry Pol NEQ : 24.1255s CPU ( 5502 calls, 0.004 sec avg)
	Most of the time is spent computing the covariant dipoles and the non-equilibrium Berry Polarization, which involves the inversion of small matrices via the Lapack inversion routine.		Most of the time is spent computing the covariant dipoles and the non-equilibrium Berry Polarization, which involves the inversion of small matrices via the Lapack inversion routine.
	Some time is also required by the integrator <code>NL_Integrator</code> of the equation of motion inversion, which is coded via the solution of a linear system of equations as implemented in the Lapack library. This integrator is more accurate than the Runge-Kutta 2nd order employed for the corresponding calculation within the density matrix formalism.		Some time is also required by the integrator <code>NL_Integrator</code> of the equation of motion inversion, which is coded via the solution of a linear system of equations as implemented in the Lapack library. This integrator is more accurate than the Runge-Kutta 2nd order employed for the corresponding calculation within the density matrix formalism.

Davide: /* Run the simulations */

2023-05-25T11:53:46Z

Run the simulations

← Older revision		Revision as of 11:53, 25 May 2023
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	== Run the simulations ==		== Run the simulations ==
	You should now be inside the folder <code>YAMBO_TUTORIALS/hBN-2D-RT/YAMBO/FixSymm</code>		You should now be inside the folder <code>YAMBO_TUTORIALS/hBN-2D-RT/YAMBO/FixSymm</code>.
	First of all, create a directory for the inputs to be run by <code>yambo_nl</code>:		First of all, create a directory for the inputs to be run by <code>yambo_nl</code>:
	mkdir Inputs_nl		mkdir Inputs_nl

Davide: /* Run the simulations */

2023-05-25T11:53:34Z

Run the simulations

← Older revision		Revision as of 11:53, 25 May 2023
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	== Run the simulations ==		== Run the simulations ==
			You should now be inside the folder <code>YAMBO_TUTORIALS/hBN-2D-RT/YAMBO/FixSymm</code>
	First of all, create a directory for the inputs to be run by <code>yambo_nl</code>:		First of all, create a directory for the inputs to be run by <code>yambo_nl</code>:
	mkdir Inputs_nl		mkdir Inputs_nl

Davide: /* Run the simulations */

2023-05-25T11:52:38Z

Run the simulations

← Older revision		Revision as of 11:52, 25 May 2023
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	Then, use the command:		Then, use the command:
	yambo_nl -nl n -F Inputs_nl/01_td_ip.in		yambo_nl -nompi -nl n -F Inputs_nl/01_td_ip.in

	to generate the input:		to generate the input:
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	Now run		Now run
	yambo_nl -F Inputs_nl/01_td_ip.in -J TD-IP_nl -C TD-IP_nl		nohup yambo_nl -nompi -nl n -F Inputs_nl/01_td_ip.in -J TD-IP_nl -C TD-IP_nl &
			and then monitor the progress with
			tail -f TD-IP_nl/o-TD-IP_nl.polarization_F1

	The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.		The code produces different files (in the <code>TD-IP_nl</code> directory, all with the suffix <code>TD-IP_nl</code>: <code>o.polarization_F1</code> that contains the polarization, <code>o.external_potential_F1</code> the external field we used, and finally <code>r_optics_nloptics</code> a report with all information about the simulation.

Fulvio: /* Step 1: Prerequisites */

2023-05-25T08:26:40Z

Step 1: Prerequisites

← Older revision		Revision as of 08:26, 25 May 2023
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	= Step 1: Prerequisites =		= Step 1: Prerequisites =
	In this example, we will consider a single layer of hexagonal boron nitride (hBN). Before running real time simulations in yambo you need to:		In this example, we will consider a single layer of hexagonal boron nitride (hBN). Before running real time simulations in yambo you need to:
	* download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz].		* download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz].
	* perform the steps described in [[Prerequisites for Real Time propagation with Yambo]].		* perform the steps described in [[Prerequisites for Real Time propagation with Yambo]].