Bulk material: h-BN - Revision history

Attacc at 15:06, 16 June 2023

2023-06-16T15:06:20Z

← Older revision		Revision as of 15:06, 16 June 2023
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	[[Category:Modules]]		[[Category:Modules]]
	[[Category:Tutorials]]		[[Category:Tutorials]]
	In this module you will learn how to generate the Yambo ''SAVE'' folder for bulk hBN starting from a QuantumEspresso calculation.		In this module you will learn how to generate the Yambo ''SAVE'' folder for bulk hBN starting from a [https://www.quantum-espresso.org/ QuantumEspresso] calculation.<br>
	Notice that beyond QuantumEspresso other DFT codes can be used to generate wave-functions for Yambo: [https://www.abinit.org/ Abinit] and [https://www.pwmat.com/ PWMat].		Notice that beyond QuantumEspresso other DFT codes can be used to generate wave-functions for Yambo: [https://www.abinit.org/ Abinit] and [https://www.pwmat.com/ PWMat].

2023-06-16T15:05:45Z

← Older revision		Revision as of 15:05, 16 June 2023
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	[[Category:Modules]]		[[Category:Modules]]
	[[Category:Tutorials]]		[[Category:Tutorials]]
	In this module you will learn how to generate the Yambo ''SAVE'' folder for bulk hBN starting from a ~~PWscf~~ calculation.		In this module you will learn how to generate the Yambo ''SAVE'' folder for bulk hBN starting from a QuantumEspresso calculation.
			Notice that beyond QuantumEspresso other DFT codes can be used to generate wave-functions for Yambo: [https://www.abinit.org/ Abinit] and [https://www.pwmat.com/ PWMat].

	== Prerequisites ==		== Prerequisites ==
	'''You will need''':		'''You will need''':

2021-04-01T09:40:31Z

DFT part restored

← Older revision		Revision as of 09:40, 1 April 2021
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	~~<!--~~
	== DFT calculations ==		== DFT calculations ==
	$ cd YAMBO_TUTORIALS/hBN/PWSCF		$ cd YAMBO_TUTORIALS/hBN/PWSCF
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	data-file.xml charge-density.dat gvectors.dat B.pz-vbc.UPF N.pz-vbc.UPF		data-file.xml charge-density.dat gvectors.dat B.pz-vbc.UPF N.pz-vbc.UPF
	K00001 K00002 .... K00035 K00036		K00001 K00002 .... K00035 K00036
	~~-->~~

	== Conversion to Yambo format ==		== Conversion to Yambo format ==

2021-04-01T09:08:18Z

Hiding DFT part

← Older revision		Revision as of 09:08, 1 April 2021
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	* Non-SCF run: gamma-centred ''6x6x2'' (14 k-points) grid with 100 bands		* Non-SCF run: gamma-centred ''6x6x2'' (14 k-points) grid with 100 bands


			<!--
	== DFT calculations ==		== DFT calculations ==
	$ cd YAMBO_TUTORIALS/hBN/PWSCF		$ cd YAMBO_TUTORIALS/hBN/PWSCF
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	data-file.xml charge-density.dat gvectors.dat B.pz-vbc.UPF N.pz-vbc.UPF		data-file.xml charge-density.dat gvectors.dat B.pz-vbc.UPF N.pz-vbc.UPF
	K00001 K00002 .... K00035 K00036		K00001 K00002 .... K00035 K00036
			-->

	== Conversion to Yambo format ==		== Conversion to Yambo format ==

2021-04-01T09:05:47Z

DFT calculations

← Older revision		Revision as of 09:05, 1 April 2021
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	diago_thr_init=5.0e-6,		diago_thr_init=5.0e-6,
	diago_full_acc=.true.		diago_full_acc=.true.
	which are needed for generating the Yambo databases accurately. Full explanations of these variables are given on the [~~http~~://www.quantum-espresso.org~~/wp-content/uploads~~/Doc/INPUT_PW.html quantum-ESPRESSO input variables page].		which are needed for generating the Yambo databases accurately. Full explanations of these variables are given on the
			[https://www.quantum-espresso.org/Doc/INPUT_PW.html quantum-ESPRESSO input variables page].

	After these two runs, you should have a ''hBN.save'' directory:		After these two runs, you should have a ''hBN.save'' directory:

2019-10-31T13:39:12Z

← Older revision		Revision as of 13:39, 31 October 2019
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	* <code>pw.x</code> executable, version 5.0 or later		* <code>pw.x</code> executable, version 5.0 or later
	* <code>p2y</code> and <code>yambo</code> executables		* <code>p2y</code> and <code>yambo</code> executables
	* Follow the instructions in the ~~Tutorial~~ Files and download and unpack the hBN.tar.gz.		* Follow the instructions in the [[Tutorials#Files\|File page]] and download and unpack the hBN.tar.gz.

2019-10-31T13:27:36Z

← Older revision		Revision as of 13:27, 31 October 2019
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	* <code>pw.x</code> executable, version 5.0 or later		* <code>pw.x</code> executable, version 5.0 or later
	* <code>p2y</code> and <code>yambo</code> executables		* <code>p2y</code> and <code>yambo</code> executables
	* ~~[[Tutorials#Files\|~~Tutorial Files]]		* Follow the instructions in the Tutorial Files and download and unpack the hBN.tar.gz.


	== System characteristics ==		== System characteristics ==

2019-10-31T12:44:54Z

← Older revision		Revision as of 12:44, 31 October 2019
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	* <code>pw.x</code> executable, version 5.0 or later		* <code>pw.x</code> executable, version 5.0 or later
	* <code>p2y</code> and <code>yambo</code> executables		* <code>p2y</code> and <code>yambo</code> executables
			* [[Tutorials#Files\|Tutorial Files]]

	== System characteristics ==		== System characteristics ==

2017-04-24T08:45:34Z

DFT calculations

← Older revision		Revision as of 08:45, 24 April 2017
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	Next run a non-SCF calculation to generate a set of Kohn-Sham eigenvalues and eigenvectors for both occupied and unoccupied states (100 bands):		Next run a non-SCF calculation to generate a set of Kohn-Sham eigenvalues and eigenvectors for both occupied and unoccupied states (100 bands):
	$ pw.x < hBN_nscf.in > hBN_nscf.out		$ pw.x < hBN_nscf.in > hBN_nscf.out ''(serial run, ~1 min) OR''
			$ mpirun -np 2 pw.x < hBN_nscf.in > hBN_nscf.out ''(parallel run, 40s)''
	Here we use a ''6x6x2'' grid giving 14 k-points, but denser grids should be used for checking convergence of Yambo runs.		Here we use a ''6x6x2'' grid giving 14 k-points, but denser grids should be used for checking convergence of Yambo runs.

2017-04-21T09:44:07Z

Summary

← Older revision		Revision as of 09:44, 21 April 2017
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	<br>		<br>
	{\| style="width:100%" border="1"		{\| style="width:100%" border="1"
	\|style="width:15%; text-align:left"\|Prev: [[~~Tutorials~~\|~~Tutorials Home~~]]		\|style="width:15%; text-align:left"\|Prev: [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]]
	\|style="width:70%; text-align:center"\|Now: [[Tutorials\|Tutorials Home]] --> [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]] --> [[Bulk_material:_h-BN\|bulk hBN]]		\|style="width:70%; text-align:center"\|Now: [[Tutorials\|Tutorials Home]] --> [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]] --> [[Bulk_material:_h-BN\|bulk hBN]]
	\|style="width:15%; text-align:right"\|Next: [[Initialization\|Initialization]]		\|style="width:15%; text-align:right"\|Next: [[Initialization\|Initialization]]
	\|-		\|-
	\|}		\|}