Bethe-Salpeter - Revision history

Davide: /* Option B): Read directly a prepared SAVE database */

2022-01-04T17:19:25Z

Option B): Read directly a prepared SAVE database

← Older revision		Revision as of 17:19, 4 January 2022
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	== Option B): Read directly a prepared SAVE database ==		== Option B): Read directly a prepared SAVE database ==
	Note that in this case in the SAVE directory you have already the following databases		Note that in this case in the SAVE directory you have already the following databases
	ndb.gops ndb.kindx ndb.RIM ndb.cutoff ndb.pp ndb.QP databases		ndb.gops ndb.kindx ndb.RIM ndb.cutoff ndb.pp ndb.QP databases
			$ tar -xcvf hBN-2D.tar
	$ tar -xcvf hBN-2D.tar		$ cd hBN-2D/YAMBO
	$ cd hBN-2D/YAMBO		$ mv ./References/SAVE SAVE
	$ mv ./References/SAVE SAVE


	==== Read the static part of screening from a previously generated ndb.pp database ====		==== Read the static part of screening from a previously generated ndb.pp database ====




	==== Calculate the BS kernel in the SEX (Screened Exchange approximation) in the transitions space ====		==== Calculate the BS kernel in the SEX (Screened Exchange approximation) in the transitions space ====
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	==== Solve the BSE by diagonalizing the excitonic matrix and calculate spectrum ====		==== Solve the BSE by diagonalizing the excitonic matrix and calculate spectrum ====

	Runlevel to be used yambo -y d		Runlevel to be used yambo -y d



	Steps:		Steps:

Davide: /* Solve the BSE by haydock solver and and calculate spectrum */

2022-01-04T17:17:57Z

Solve the BSE by haydock solver and and calculate spectrum

← Older revision		Revision as of 17:17, 4 January 2022
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	Generate the input file for solving the BSE using the Haydock solver:		Generate the input file for solving the BSE using the Haydock solver:
			$ yambo -o -y h
	yambo -o-y h

	==== Solve the BSE by diagonalizing the excitonic matrix and calculate spectrum ====		==== Solve the BSE by diagonalizing the excitonic matrix and calculate spectrum ====

Davide: /* Calculation of the BS kernel in the Screened EXchange approximation (sex) */

2022-01-04T17:17:38Z

Calculation of the BS kernel in the Screened EXchange approximation (sex)

← Older revision		Revision as of 17:17, 4 January 2022
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	===Calculation of the BS kernel in the Screened EXchange approximation (sex)===		===Calculation of the BS kernel in the Screened EXchange approximation (sex)===
	Create the input		Create the input
	$ yambo -F 03_bse_wcut.in -o b -k sex -r -V QP		$ yambo -F 03_bse_wcut.in -o b -k sex -r -V QP

	Open the input file C03_bse_wcut.in and change the following variables		Open the input file C03_bse_wcut.in and change the following variables


	Run the code		Run the code
	$ yambo -F 03_bse_wcut.in		$ yambo -F 03_bse_wcut.in



	== Option B): Read directly a prepared SAVE database ==		== Option B): Read directly a prepared SAVE database ==

Davide: /* Calculation of the static screening W needed in the BS sex Kernel */

2022-01-04T17:17:00Z

Calculation of the static screening W needed in the BS sex Kernel

← Older revision		Revision as of 17:17, 4 January 2022
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	===Calculation of the static screening W needed in the BS sex Kernel===		===Calculation of the static screening W needed in the BS sex Kernel===

			Open the input file 02_Ws_wcut.in
	$ yambo -F 02_Ws_wcut.in -b -r		$ yambo -F 02_Ws_wcut.in -b -r

	~~Open the input file 02_Ws_wcut.in~~

	Change the G-space size of dielectric screening matrix to a value different from 1 RL i.e.		Change the G-space size of dielectric screening matrix to a value different from 1 RL i.e.

	NGsBlkXs= 2 Ry # [Xs] Response block size		NGsBlkXs= 2 Ry # [Xs] Response block size

	To speed up the calculation decrease the Polarization function bands		To speed up the calculation decrease the Polarization function bands

	% BndsRnXs		% BndsRnXs
	1 \| 40 \| # [Xs] Polarization function bands		1 \| 40 \| # [Xs] Polarization function bands
	%		%


	Close the file and run yambo		Close the file and run yambo


	$ yambo -F 02_Ws_wcut.in		$ yambo -F 02_Ws_wcut.in

Davide: /* Calculation of the static screening W needed in the BS sex Kernel */

2022-01-04T17:16:23Z

Calculation of the static screening W needed in the BS sex Kernel

← Older revision		Revision as of 17:16, 4 January 2022
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	$ yambo -F 02_Ws_wcut.in -b -r		$ yambo -F 02_Ws_wcut.in -b -r

	Open the input file 02_Ws_wcut.in		Open the input file 02_Ws_wcut.in

	Change the G-space size of dielectric screening matrix to a value different from 1 RL i.e.		Change the G-space size of dielectric screening matrix to a value different from 1 RL i.e.

	NGsBlkXs= 2 Ry # [Xs] Response block size		NGsBlkXs= 2 Ry # [Xs] Response block size

	To speed up the calculation decrease the Polarization function bands		To speed up the calculation decrease the Polarization function bands

	% BndsRnXs		% BndsRnXs
	1 \| 40 \| # [Xs] Polarization function bands		1 \| 40 \| # [Xs] Polarization function bands
			%


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	$ yambo -F 02_Ws_wcut.in		$ yambo -F 02_Ws_wcut.in


	===Calculation of QP transition energies (within GoWo Perturbative approach plus PPA)===		===Calculation of QP transition energies (within GoWo Perturbative approach plus PPA)===

Davide: /* Generation of a truncated Coulomb Potential for a 2D material */

2022-01-04T17:15:48Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 17:15, 4 January 2022
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	===Generation of a truncated Coulomb Potential for a 2D material===		===Generation of a truncated Coulomb Potential for a 2D material===

	~~first run [[Generation of a truncated Coulomb Potential‎ for a 2D material]]~~


	To simulate a real isolated 2D-layer convergence with vacuum size should be required.		To simulate a real isolated 2D-layer convergence with vacuum size should be required.
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	Change the variables inside as:		Change the variables inside as:

	RandQpts= 1000000 # [RIM] Number of random q-points in the BZ		RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
	RandGvec= 100 RL # [RIM] Coulomb interaction RS components		RandGvec= 100 RL # [RIM] Coulomb interaction RS components
	CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..		CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
	% CUTBox		% CUTBox
	0.00 \| 0.00 \| 32.00 \| # [CUT] [au] Box sides		0.00 \| 0.00 \| 32.00 \| # [CUT] [au] Box sides
			%

	Close the input file and run yambo		Close the input file and run yambo

Maurizia: /* Prerequisites */

2017-03-15T16:47:40Z

Prerequisites

← Older revision		Revision as of 16:47, 15 March 2017
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	and quasi-particle energies.		and quasi-particle energies.
	All the pre-required databases ndb.gops ndb,kindx ndb.RIM ndb.cutoff ndb.pp ndb.QP have been already generated for you		All the pre-required databases ndb.gops ndb,kindx ndb.RIM ndb.cutoff ndb.pp ndb.QP have been already generated for you
	and are in the SAVE directory		and are in the SAVE directory

	== Option A: Start from the beginning (DFT runs also) ==		== Option A: Start from the beginning (DFT runs also) ==

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-15T16:45:36Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 16:45, 15 March 2017
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	===Generation of a truncated Coulomb Potential for a 2D material===		===Generation of a truncated Coulomb Potential for a 2D material===

			first run [[Generation of a truncated Coulomb Potential‎ for a 2D material]]


	To simulate a real isolated 2D-layer convergence with vacuum size should be required.		To simulate a real isolated 2D-layer convergence with vacuum size should be required.
	The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated		The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated

Maurizia: /* Generation of a truncated Coulomb Potential= */

2017-03-15T16:38:47Z

Generation of a truncated Coulomb Potential=

← Older revision		Revision as of 16:38, 15 March 2017
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	Remember this value. You will need it to properly setup the cutoff in the Coulomb Potential.		Remember this value. You will need it to properly setup the cutoff in the Coulomb Potential.

	===Generation of a truncated Coulomb Potential====		===Generation of a truncated Coulomb Potential for a 2D material===
	To simulate a real isolated 2D-layer convergence with vacuum size should be required.		To simulate a real isolated 2D-layer convergence with vacuum size should be required.
	The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated		The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated
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	Close the input file and run yambo		Close the input file and run yambo
	$ yambo -F 01_wcut.in		$ yambo -F 01_wcut.in


	===Calculation of the static screening W needed in the BS sex Kernel===		===Calculation of the static screening W needed in the BS sex Kernel===

Maurizia at 16:18, 15 March 2017

2017-03-15T16:18:29Z

← Older revision		Revision as of 16:18, 15 March 2017
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	==== Read the static screening ~~W needed in the BS sex Kernel~~ from a ndb.pp database ====		==== Read the static part of screening from a previously generated ndb.pp database ====