Phonon-assisted luminescence by finite atomic displacements - Revision history

Attacc: /* Some example input files for h-BN */

2024-11-26T18:36:35Z

Some example input files for h-BN

← Older revision		Revision as of 18:36, 26 November 2024
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	* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>		* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>
	* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file		* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file
	* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz] <br>Notice that in the script you have also to specify the energy of the exicton in the pure cell, and the energy shift you want to apply.		* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz LUM_SCRIPT.tgz] <br>Notice that in the script you have also to specify the energy of the exicton in the pure cell, and the energy shift you want to apply.
	* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments		* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments

Attacc: /* Some example input files for h-BN */

2024-11-26T18:36:15Z

Some example input files for h-BN

← Older revision		Revision as of 18:36, 26 November 2024
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	* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>		* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>
	* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file		* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file
	* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz] (Notice that in the script you have also to specify the ~~enegy~~ of the exicton in the pure cell, and the energy shift you want to apply.)		* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz] <br>Notice that in the script you have also to specify the energy of the exicton in the pure cell, and the energy shift you want to apply.
	* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments		* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments

Attacc: /* Some example input files for h-BN */

2024-11-26T18:35:56Z

Some example input files for h-BN

← Older revision		Revision as of 18:35, 26 November 2024
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	* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>		* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>
	* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file		* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file
	* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz]		* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz] (Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.)
	* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments		* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments

	~~Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.~~

	You can the same BSE input file in all the displaced supercells. <br>		You can the same BSE input file in all the displaced supercells. <br>

Attacc: /* Some example input files for h-BN */

2024-11-26T18:35:37Z

Some example input files for h-BN

← Older revision		Revision as of 18:35, 26 November 2024
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	'''An example for hBN'''<br>		'''An example for hBN'''<br>
	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>		* You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span> and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>
	and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>		* Then put all these data together with the phonon-frequencies corresponding to the displacement in a single text file
	Then put all these data together with the phonon-frequencies corresponding to the displacement a ~~create a simple~~		* Then use the script in the following tgz to generate luminescence spectrum: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz]
	text file ~~that you can read with~~ the following ~~scripts~~ to ~~plot the final results~~: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz]		* In the tgz file there are also gnuplot script to plot the different contribution to the luminescence and the comparison with the experiments

	Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.		Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.

Attacc: /* Some example input files for h-BN */

2024-11-26T18:34:04Z

Some example input files for h-BN

← Older revision		Revision as of 18:34, 26 November 2024
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	'''An example for hBN'''<br>		'''An example for hBN'''<br>
	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the first four ~~eigenvalues~~ of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>		You have to collect the exciton dipoles of the first four excitons of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>
	and ~~also~~ the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file ~~and~~ put all together with the corresponding ~~phonon energy.<br>~~		and multiply them for the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in same file these file.<br>
	~~Then~~ you can ~~use~~ the ~~python script in this tgz file~~ to ~~generate~~ the ~~luminescence spectrum~~:		Then put all these data together with the phonon-frequencies corresponding to the displacement a create a simple
			text file that you can read with the following scripts to plot the final results: [https://www.attaccalite.com/tutorials_yambo/LUM_SCRIPT.tgz]

	Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.		Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.


	You can the same BSE input file in all the displaced supercells. <br>		You can the same BSE input file in all the displaced supercells. <br>

Attacc: /* Some example input files for h-BN */

2024-11-26T15:32:34Z

Some example input files for h-BN

← Older revision		Revision as of 15:32, 26 November 2024
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	and also the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file and put all together with the corresponding phonon energy.<br>		and also the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file and put all together with the corresponding phonon energy.<br>
	Then you can use the python script in this tgz file to generate the luminescence spectrum:		Then you can use the python script in this tgz file to generate the luminescence spectrum:
			Notice that in the script you have also to specify the enegy of the exicton in the pure cell, and the energy shift you want to apply.

Attacc: /* Some example input files for h-BN */

2024-11-26T15:31:33Z

Some example input files for h-BN

← Older revision		Revision as of 15:31, 26 November 2024
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	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the first four eigenvalues of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>		You have to collect the first four eigenvalues of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>
	and also the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file and put all together with the corresponding phonon energy.		and also the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file and put all together with the corresponding phonon energy.<br>
	Then you can use the python script in this tgz file to generate the luminescence spectrum:		Then you can use the python script in this tgz file to generate the luminescence spectrum:

Attacc: /* Some example input files for h-BN */

2024-11-26T15:31:20Z

Some example input files for h-BN

← Older revision		Revision as of 15:31, 26 November 2024
Line 160:		Line 160:
	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the first four eigenvalues of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>		You have to collect the first four eigenvalues of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>
	and also the "<span style="color:green"> Maximum Residual Value</span>" that is written in these file and put all together with the corresponding phonon energy.		and also the "<span style="color:green"> Maximum Residual Value</span>" <br>that is written in these file and put all together with the corresponding phonon energy.
	Then you can use the python script in this tgz file to generate the luminescence spectrum:		Then you can use the python script in this tgz file to generate the luminescence spectrum:

Attacc: /* Some example input files for h-BN */

2024-11-26T15:31:05Z

Some example input files for h-BN

← Older revision		Revision as of 15:31, 26 November 2024
Line 159:		Line 159:
	'''An example for hBN'''<br>		'''An example for hBN'''<br>
	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the first four eigenvalues of each calculation from the files: o-BSE.exc_qpt1_E_sorted		You have to collect the first four eigenvalues of each calculation from the files: <span style="color:red"> o-BSE.exc_qpt1_E_sorted</span>
	and also the "Maximum Residual Value" that is written in these file and put all together with the corresponding phonon energy.		and also the "<span style="color:green"> Maximum Residual Value</span>" that is written in these file and put all together with the corresponding phonon energy.
	Then you can use the python script in this tgz file to generate the luminescence spectrum:		Then you can use the python script in this tgz file to generate the luminescence spectrum:

Attacc: /* Some example input files for h-BN */

2024-11-26T15:30:07Z

Some example input files for h-BN

← Older revision		Revision as of 15:30, 26 November 2024
Line 158:		Line 158:

	'''An example for hBN'''<br>		'''An example for hBN'''<br>
	Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.		Now suppose you run the BSE in all the 12 supercells and then run '''ypp -e s''' to get the BSE eigenvalues.<br>
	You have to collect the first four eigenvalues of each calculation from the files: o-BSE.exc_qpt1_E_sorted		You have to collect the first four eigenvalues of each calculation from the files: o-BSE.exc_qpt1_E_sorted
	and also the "Maximum Residual Value" that is written in these file and put all together with the corresponding phonon energy.		and also the "Maximum Residual Value" that is written in these file and put all together with the corresponding phonon energy.