Static screening - Revision history

Fulvio: /* Static screening runlevel */

2022-04-06T12:15:07Z

Static screening runlevel

← Older revision		Revision as of 12:15, 6 April 2022
Line 57:		Line 57:
	3D_BSE/ndb.dipoles		3D_BSE/ndb.dipoles
	3D_BSE/ndb.em1s		3D_BSE/ndb.em1s
	3D_BSE/ndb.dipoles_fragment_*		3D_BSE/ndb.dipoles
	3D_BSE/ndb.em1s_fragment_*		3D_BSE/ndb.em1s_fragment_*

Attacc: /* Choosing input parameters */

2021-04-15T13:27:13Z

Choosing input parameters

← Older revision		Revision as of 13:27, 15 April 2021
Line 27:		Line 27:
	1 \| 40 \|		1 \| 40 \|
	%		%
	[[Variables#NGsBlkXs\|NGsBlkXs]]= ~~4 Ry~~		[[Variables#NGsBlkXs\|NGsBlkXs]]= 4000 mRy

	The first variable gives how many bands are included in the sum to calculate the static response function. The second is a cutoff for the dimension of the static dielectric matrix.		The first variable gives how many bands are included in the sum to calculate the static response function. The second is a cutoff for the dimension of the static dielectric matrix.

Myrta at 15:00, 28 March 2021

2021-03-28T15:00:48Z

← Older revision		Revision as of 15:00, 28 March 2021
Line 66:		Line 66:
	* How to compute the static screening as first step in a BSE calculation		* How to compute the static screening as first step in a BSE calculation

	==~~Links~~==		==Navigate==
	* Next module: [[Bethe-Salpeter kernel]]		* Next module: [[Bethe-Salpeter kernel]]
	* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide\|Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial		* Back to [[Calculating optical spectra including excitonic effects: a step-by-step guide\|Calculating optical spectra including excitonic effects: a step-by-step guide]] tutorial

Fulvio: /* Static screening runlevel */

2021-03-24T13:40:50Z

Static screening runlevel

← Older revision		Revision as of 13:40, 24 March 2021
Line 43:		Line 43:
	$ yambo -F 01_3D_BSE_screening.in -J 3D_BSE		$ yambo -F 01_3D_BSE_screening.in -J 3D_BSE

	In the log of the calculation - found either in the file ~~l_em1s~~, if you used mpirun, or directly printed on the terminal, if you ran yambo as is - you can see that after calculating the dipole matrix elements, for each q vector yambo calculates the IP response function and by inversion the RPA response function		In the log of the calculation - found either in the file <code>l_3D_BSE_screen_dipoles_em1s</code>, if you used mpirun, or directly printed on the terminal, if you ran yambo as is - you can see that after calculating the dipole matrix elements, for each q vector yambo calculates the IP response function and by inversion the RPA response function

	<02s> Xo@q[1] \|########################################\| [100%] --(E) --(X)		<02s> Xo@q[1] \|########################################\| [100%] --(E) --(X)
	<02s> X@q[1] \|########################################\| [100%] --(E) --(X)		<02s> X@q[1] \|########################################\| [100%] --(E) --(X)

	In the report, r-3D_BSE_dipoles_em1s, the details of the calculations are reported under the 5th section		In the report, <code>r-3D_BSE_dipoles_em1s</code>, the details of the calculations are reported under the 5th section

	[05] Static Dielectric Matrix		[05] Static Dielectric Matrix

Fulvio: /* Static screening runlevel */

2021-03-24T13:39:17Z

Static screening runlevel

← Older revision		Revision as of 13:39, 24 March 2021
Line 43:		Line 43:
	$ yambo -F 01_3D_BSE_screening.in -J 3D_BSE		$ yambo -F 01_3D_BSE_screening.in -J 3D_BSE

	In the log ~~(l_em1s)~~ of the calculation you can see that after calculating the dipole matrix elements, for each q vector yambo calculates the IP response function and by inversion the RPA response function		In the log of the calculation - found either in the file l_em1s, if you used mpirun, or directly printed on the terminal, if you ran yambo as is - you can see that after calculating the dipole matrix elements, for each q vector yambo calculates the IP response function and by inversion the RPA response function

	<02s> Xo@q[1] \|########################################\| [100%] --(E) --(X)		<02s> Xo@q[1] \|########################################\| [100%] --(E) --(X)

Fulvio: /* Choosing input parameters */

2021-03-24T13:29:07Z

Choosing input parameters

← Older revision		Revision as of 13:29, 24 March 2021
Line 37:		Line 37:
	%		%

	~~so that~~ the perturbing electric field has ~~component~~ in each direction.		In this way the perturbing electric field has components in each direction.

	==Static screening runlevel==		==Static screening runlevel==

Fulvio at 13:28, 24 March 2021

2021-03-24T13:28:11Z

← Older revision		Revision as of 13:28, 24 March 2021
Line 14:		Line 14:

	==Choosing input parameters==		==Choosing input parameters==
	~~Start by [[Input_file_generation_and_command_line_options\|generating~~ the ~~input]]~~ by ~~invoking yambo with the option "-b" from the command line:~~		First, we need to initialize the yambo <code>SAVE</code> by just typing

	$ yambo -b -F 01_3D_BSE_screening.in		$ yambo

			Next, we [[Input_file_generation_and_command_line_options\|generate the input]] by invoking yambo with the option "-X s" from the command line:

			$ yambo -X s -F 01_3D_BSE_screening.in

	The input opens in the standard editor. Similarly to the other linear response calculations the relevant input variables to be changed are:		The input opens in the standard editor. Similarly to the other linear response calculations the relevant input variables to be changed are:
Line 27:		Line 31:
	The first variable gives how many bands are included in the sum to calculate the static response function. The second is a cutoff for the dimension of the static dielectric matrix.		The first variable gives how many bands are included in the sum to calculate the static response function. The second is a cutoff for the dimension of the static dielectric matrix.

	In ~~the~~ [[How to choose the input parameters\|~~next~~ tutorial]] you will see how to choose these two parameters. Another relevant input parameter to change is		In a [[How to choose the input parameters\|subsequent tutorial]] you will see how to choose these two parameters. Another relevant input parameter to change is

	% [[Variables#LongDrXs\|LongDrXs]]		% [[Variables#LongDrXs\|LongDrXs]]

Maurizia: /* Static screening runlevel */

2020-01-17T15:25:03Z

Static screening runlevel

← Older revision		Revision as of 15:25, 17 January 2020
Line 51:		Line 51:
	This calculation does not produce any human readable output, but both the dipole matrix elements and the static screening dielectric function are saved in a database in the 3D_BSE directory:		This calculation does not produce any human readable output, but both the dipole matrix elements and the static screening dielectric function are saved in a database in the 3D_BSE directory:

	3D_BSE/ndb.~~dip_iR_and_P~~		3D_BSE/ndb.dipoles
	3D_BSE/ndb.em1s		3D_BSE/ndb.em1s
			3D_BSE/ndb.dipoles_fragment_*
			3D_BSE/ndb.em1s_fragment_*

	which are needed in the [[Bethe-Salpeter kernel\|BS kernel runlevel]].		which are needed in the [[Bethe-Salpeter kernel\|BS kernel runlevel]].

Maurizia: /* Static screening runlevel */

2020-01-17T15:22:36Z

Static screening runlevel

← Older revision		Revision as of 15:22, 17 January 2020
Line 44:		Line 44:
	<02s> X@q[1] \|########################################\| [100%] --(E) --(X)		<02s> X@q[1] \|########################################\| [100%] --(E) --(X)

	In the report, ~~r_em1s~~, the details of the calculations are reported under the 5th section		In the report, r-3D_BSE_dipoles_em1s, the details of the calculations are reported under the 5th section

	[05] Static Dielectric Matrix		[05] Static Dielectric Matrix

Conor: /* Choosing input parameters */

2017-04-24T10:03:14Z

Choosing input parameters

← Older revision		Revision as of 10:03, 24 April 2017
Line 14:		Line 14:

	==Choosing input parameters==		==Choosing input parameters==
	Start by [[~~Input file generation~~\|generating the input]] by invoking yambo with the option "-b" from the command line:		Start by [[Input_file_generation_and_command_line_options\|generating the input]] by invoking yambo with the option "-b" from the command line:

	$ yambo -b -F 01_3D_BSE_screening.in		$ yambo -b -F 01_3D_BSE_screening.in