Bethe-Salpeter on top of quasiparticle energies - Revision history

Davide: /* Reading the QP corrections from a previous GW calculation */

2024-12-05T14:30:49Z

Reading the QP corrections from a previous GW calculation

← Older revision		Revision as of 14:30, 5 December 2024
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	0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim		0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim
	%		%
	Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>GW_QP_database/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial.		Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>GW_QP_database/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial. For more info about how the QP corrections are loaded you can also check this page: [[Loading QP corrections]]. <br>
	Run Yambo:		Run Yambo:
	$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE,3D_BSE"		$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE,3D_BSE"

Fulvio: /* Navigate */

2023-05-19T16:24:58Z

Navigate

← Older revision		Revision as of 16:24, 19 May 2023
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	* Previous module: [[Bethe-Salpeter solver: diagonalization]]		* Previous module: [[Bethe-Salpeter solver: diagonalization]]
	* Back to [[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]] tutorial
			* Back to [[Rome 2023#Tutorials]]
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]
	* [[Modules\|Back to technical modules menu]]		* [[Modules\|Back to technical modules menu]]

Fulvio: /* Reading the QP corrections from a previous GW calculation */

2023-05-19T16:21:09Z

Reading the QP corrections from a previous GW calculation

← Older revision		Revision as of 16:21, 19 May 2023
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	We create and edit the input:		We create and edit the input:
	$yambo -F 03_3D_QP_BSE.in -y d -V qp -J 3D_BSE		$ yambo -F 03_3D_QP_BSE.in -y d -V qp -J 3D_BSE
	We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:		We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:
	[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database		[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database

Fulvio: /* Reading the QP corrections from a previous GW calculation */

2022-04-06T13:36:03Z

Reading the QP corrections from a previous GW calculation

← Older revision		Revision as of 13:36, 6 April 2022
Line 20:		Line 20:
	We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:		We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:
	[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database		[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database
	[[Variables#KfnQP_N\|~~KfnQP_N~~]]= 1 # [EXTQP BSK BSS] Interpolation neighbours		[[Variables#KfnQP_N\|KfnQP_INTERP_NN]]= 1 # [EXTQP BSK BSS] Interpolation neighbours
	% [[Variables#KfnQP_E\|KfnQP_E]]		% [[Variables#KfnQP_E\|KfnQP_E]]
	0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim		0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim

Davide: /* Reading the QP corrections from a previous GW calculation */ QP_folder not needed with -J option

2021-04-14T12:06:20Z

Reading the QP corrections from a previous GW calculation: QP_folder not needed with -J option

← Older revision		Revision as of 12:06, 14 April 2021
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	Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>GW_QP_database/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial.		Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>GW_QP_database/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial.
	Run Yambo:		Run Yambo:
	$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE~~,GW_QP_database~~,3D_BSE"		$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE,3D_BSE"
	Note how we specified multiple directories, separated by a comma. This instructs Yambo to look for databases that may be already present from previous steps of the calculations in all the listed folders. If you completed the [[Bethe-Salpeter solver: diagonalization\|previous section]] of the tutorial, then you should have the <code>3D_BSE</code> folder with <code>ndb.dipoles_</code>, <code>ndb.em1s</code> and <code>ndb.BS_CPU*</code> databases, which will not be recalculated by Yambo: the code will repeat only the diagonalization step - also reading the QP database - and print the resulting databases in the new folder <code>3D_QP_BSE</code>. If you don't have the <code>3D_BSE</code> folder, you have to repeat the entire BSE calculation, therefore you just need to give the option "-J 3D_QP_BSE,GW_QP_database".		Note how we specified multiple directories, separated by a comma. This instructs Yambo to look for databases that may be already present from previous steps of the calculations in all the listed folders. If you completed the [[Bethe-Salpeter solver: diagonalization\|previous section]] of the tutorial, then you should have the <code>3D_BSE</code> folder with <code>ndb.dipoles_</code>, <code>ndb.em1s</code> and <code>ndb.BS_CPU*</code> databases, which will not be recalculated by Yambo: the code will repeat only the diagonalization step - also reading the QP database - and print the resulting databases in the new folder <code>3D_QP_BSE</code>. If you don't have the <code>3D_BSE</code> folder, you have to repeat the entire BSE calculation, therefore you just need to give the option "-J 3D_QP_BSE,GW_QP_database".

Fulvio: /* Reading the QP corrections from a previous GW calculation */

2021-03-29T12:41:45Z

Reading the QP corrections from a previous GW calculation

Fulvio: /* Prerequisites */

2021-03-29T12:38:15Z

Prerequisites

← Older revision		Revision as of 12:38, 29 March 2021
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	* The <code>SAVE</code> databases for 3D hBN		* The <code>SAVE</code> databases for 3D hBN
	* The <code>3D_BSE</code> directory containing the databases from the [[Static screening]], [[Bethe-Salpeter kernel]], [[Bethe-Salpeter solver: diagonalization]] modules thus containing the <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN		* The <code>3D_BSE</code> directory containing the databases from the [[Static screening]], [[Bethe-Salpeter kernel]], [[Bethe-Salpeter solver: diagonalization]] modules thus containing the <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN
	* The <code>GW_QP_database</code> directory (provided) which contains the database with the GW corrections (you can also ~~create one directory with this name and put~~ the ndb.QP file produced ~~yesterday there~~)		* The <code>GW_QP_database</code> directory (provided) which contains the database with the GW corrections (you can also use the ndb.QP file produced in the GW tutorial)
	* <code>yambo </code> executable		* <code>yambo </code> executable
	'''		'''

Fulvio: /* Prerequisites */

2021-03-29T12:36:25Z

Prerequisites

← Older revision		Revision as of 12:36, 29 March 2021
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	* The <code>SAVE</code> databases for 3D hBN		* The <code>SAVE</code> databases for 3D hBN
	* The <code>3D_BSE</code> directory containing the databases from the [[Static screening]], [[Bethe-Salpeter kernel]], [[Bethe-Salpeter solver: diagonalization]] modules thus containing the <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN		* The <code>3D_BSE</code> directory containing the databases from the [[Static screening]], [[Bethe-Salpeter kernel]], [[Bethe-Salpeter solver: diagonalization]] modules thus containing the <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN
	* The <code>~~3D_QP_BSE~~</code> directory (provided) which contains the database with the GW corrections (create one directory with this name and put the ndb.QP file produced yesterday there)		* The <code>GW_QP_database</code> directory (provided) which contains the database with the GW corrections (you can also create one directory with this name and put the ndb.QP file produced yesterday there)
	* <code>yambo </code> executable		* <code>yambo </code> executable
	'''		'''

Myrta at 17:13, 28 March 2021

2021-03-28T17:13:36Z

← Older revision		Revision as of 17:13, 28 March 2021
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	You must have completed		You must have completed
	* the [[Bethe-Salpeter kernel\|BSE kernel]] tutorial		* the [[Bethe-Salpeter kernel\|BSE kernel]] tutorial
	* ~~Optionally,~~ the [[Bethe-Salpeter solver: diagonalization\| Bethe-Salpeter solver: diagonalization]] tutorial, in which a simple scissor operator is used for the QP corrections.		* the [[Bethe-Salpeter solver: diagonalization\| Bethe-Salpeter solver: diagonalization]] tutorial, in which a simple scissor operator is used for the QP corrections.
	'''You will need''':		'''You will need''':
	* The <code>SAVE</code> databases for 3D hBN		* The <code>SAVE</code> databases for 3D hBN
	* The <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN		* The <code>3D_BSE</code> directory containing the databases from the [[Static screening]], [[Bethe-Salpeter kernel]], [[Bethe-Salpeter solver: diagonalization]] modules thus containing the <code>ndb.BS_Q1_CPU_0</code> and <code>ndb.em1s*</code> databases for 3D hBN
	* The <code>~~ndb.QP~~</code> database ~~containing~~ the GW~~-corrected band energies~~		* The <code>3D_QP_BSE</code> directory (provided) which contains the database with the GW corrections (create one directory with this name and put the ndb.QP file produced yesterday there)
	* <code>yambo </code> executable		* <code>yambo </code> executable
	'''		'''

Myrta at 16:51, 28 March 2021

2021-03-28T16:51:20Z

← Older revision		Revision as of 16:51, 28 March 2021
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	This tells you that the file was found, read correctly and that the '''k''' points found in the file matched the ones you are using for the current calculation (otherwise interpolation would be needed).		This tells you that the file was found, read correctly and that the '''k''' points found in the file matched the ones you are using for the current calculation (otherwise interpolation would be needed).
	It is crucial to check that the file has been read, since if not Yambo gives a warning but continues the calculation (with no QP corrections at all!).		It is crucial to check that the file has been read, since if not Yambo gives a warning but continues the calculation (with no QP corrections at all!).
	As in the calculation with the scissor shift the final results are the files with the ~~spectral~~ functions. Let's compare the results for the optical absorption spectrum with those obtained [[Bethe-Salpeter solver: diagonalization\|previously]] with a simple scissor:		As in the calculation with the scissor shift the final results are the files with the macroscopic dielectric functions. Let's compare the results for the optical absorption spectrum with those obtained [[Bethe-Salpeter solver: diagonalization\|previously]] with a simple scissor:
	$ gnuplot		$ gnuplot
	...		...

← Older revision		Revision as of 13:36, 6 April 2022
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	We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:		We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:
	[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database		[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database
	[[Variables#KfnQP_N\|~~KfnQP_N~~]]= 1 # [EXTQP BSK BSS] Interpolation neighbours		[[Variables#KfnQP_N\|KfnQP_INTERP_NN]]= 1 # [EXTQP BSK BSS] Interpolation neighbours
	% [[Variables#KfnQP_E\|KfnQP_E]]		% [[Variables#KfnQP_E\|KfnQP_E]]
	0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim		0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim

← Older revision		Revision as of 12:41, 29 March 2021
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	==Reading the QP corrections from a previous ''GW'' calculation==		==Reading the QP corrections from a previous ''GW'' calculation==
	In [[Bethe-Salpeter solver: diagonalization\|the previous step]] we used a simple scissor operator to correct the Kohn-Sham DFT energies. Instead, in this part, we are taking the QP corrections from a previous Yambo GW calculation.		In [[Bethe-Salpeter solver: diagonalization\|the previous step]] we used a simple scissor operator to correct the Kohn-Sham DFT energies. Instead, in this part, we are taking the QP corrections from a previous Yambo GW calculation.

	We create and edit the input:		We create and edit the input:
	$yambo -F 03_3D_QP_BSE.in -y d -V qp -J 3D_BSE		$yambo -F 03_3D_QP_BSE.in -y d -V qp -J 3D_BSE
	We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:		We set all parameters as in [[Bethe-Salpeter solver: diagonalization\| the previous step]], except for the part regarding the QP correction:
	[[Variables#KfnQPdb\|KfnQPdb]]= "E < ~~3D_QP_BSE~~/ndb.QP" # [EXTQP BSK BSS] Database		[[Variables#KfnQPdb\|KfnQPdb]]= "E < GW_QP_database/ndb.QP" # [EXTQP BSK BSS] Database
	[[Variables#KfnQP_N\|KfnQP_N]]= 1 # [EXTQP BSK BSS] Interpolation neighbours		[[Variables#KfnQP_N\|KfnQP_N]]= 1 # [EXTQP BSK BSS] Interpolation neighbours
	% [[Variables#KfnQP_E\|KfnQP_E]]		% [[Variables#KfnQP_E\|KfnQP_E]]
	0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim		0.000000 \| 1.000000 \| 1.000000 \| # [EXTQP BSK BSS] E parameters (c/v) eV\|adim\|adim
	%		%
	Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>~~3D_QP_BSE~~/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial.		Instead of setting the values for the scissor, we give the path to the database that contains the QP corrections (<code>GW_QP_database/ndb.QP</code>). The latter was created by running a GW calculation as in [[GW hBN Yambo Virtual 2021 version#Step 3: Interpolating Band Structures\|Step 3]] of the GW tutorial.
	Run Yambo:		Run Yambo:
	$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE,3D_BSE"		$ yambo -F 03_3D_QP_BSE.in -J "3D_QP_BSE,GW_QP_database,3D_BSE"
	Note how we specified ~~two~~ directories, separated by a comma. This instructs Yambo to look for databases that may be already present from previous steps of the calculations in all the listed folders. If you completed the [[Bethe-Salpeter solver: diagonalization\|previous section]] of the tutorial, then you should have the <code>3D_BSE</code> folder with <code>ndb.dipoles_</code>, <code>ndb.em1s</code> and <code>ndb.BS_CPU*</code> databases, which will not be recalculated by Yambo: the code will repeat only the diagonalization step, and print the resulting databases in the new folder <code>3D_QP_BSE</code>. If you don't have the <code>3D_BSE</code> folder, you have to repeat the entire BSE calculation, therefore you just need to give the option "-J 3D_QP_BSE".		Note how we specified multiple directories, separated by a comma. This instructs Yambo to look for databases that may be already present from previous steps of the calculations in all the listed folders. If you completed the [[Bethe-Salpeter solver: diagonalization\|previous section]] of the tutorial, then you should have the <code>3D_BSE</code> folder with <code>ndb.dipoles_</code>, <code>ndb.em1s</code> and <code>ndb.BS_CPU*</code> databases, which will not be recalculated by Yambo: the code will repeat only the diagonalization step - also reading the QP database - and print the resulting databases in the new folder <code>3D_QP_BSE</code>. If you don't have the <code>3D_BSE</code> folder, you have to repeat the entire BSE calculation, therefore you just need to give the option "-J 3D_QP_BSE,GW_QP_database".

	This produces the following log in the standard output. Note Section 4 (regarding external QP corrections to the kernel):		This produces the following log in the standard output. Note Section 4 (regarding external QP corrections to the kernel):

	<---> [04] External/Internal QP corrections		<---> [04] External/Internal QP corrections
	<---> E<~~../~~GW_QP_database/ndb.QP[ PPA@E 27.21138 = XG 5 = Xb 1-40 = Scb 1-40]		<---> E<GW_QP_database/ndb.QP[ PPA@E 27.21138 = XG 5 = Xb 1-40 = Scb 1-40]
	<---> [dE_from_DB-Nearest K] Exact matches : 100.0000 [o/o]		<---> [dE_from_DB-Nearest K] Exact matches : 100.0000 [o/o]