GW hBN Yambo Virtual 2021 version - Revision history

Daniele at 10:08, 23 February 2024

2024-02-23T10:08:36Z

← Older revision		Revision as of 10:08, 23 February 2024
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	and repeat for 30, 40 and so on. Give a '''different name''' to each file: ''gw_ppa_Xb_YRy.in'' with X=10,20,30,40 and Y=1,2,3,4,5 Ry.		and repeat for 30, 40 and so on. Give a '''different name''' to each file: ''gw_ppa_Xb_YRy.in'' with X=10,20,30,40 and Y=1,2,3,4,5 Ry.

	This is obviously quite tedious. However, you can automate both the input construction and code execution using bash or python scripts (if interested you can see and learn how to use python scripts using the yambo-python [http://www.yambo-code.~~org~~/wiki/index.php?title=GW_tutorial._Convergence_and_approximations_(BN)]tool for this task). For now, you can use the simple [[bash_scripts\|generate_inputs_1.sh]] bash script to generate the required input files (after copying the script you need to type <code>$ chmod +x name_of_the_script.sh </code>).		This is obviously quite tedious. However, you can automate both the input construction and code execution using bash or python scripts (if interested you can see and learn how to use python scripts using the yambo-python [http://www.yambo-code.eu/wiki/index.php?title=GW_tutorial._Convergence_and_approximations_(BN)]tool for this task). For now, you can use the simple [[bash_scripts\|generate_inputs_1.sh]] bash script to generate the required input files (after copying the script you need to type <code>$ chmod +x name_of_the_script.sh </code>).

	Finally launch the calculations:		Finally launch the calculations:

Daniele: /* Step 5: Eigenvalue only self-consistent evGW0 and evGW */

2024-01-11T08:56:32Z

Step 5: Eigenvalue only self-consistent evGW0 and evGW

← Older revision		Revision as of 08:56, 11 January 2024
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	<br>		<br>
	'''<span style="color:red">For self-consistent GW please follow this tutorial:</span> [http://www.yambo-code.~~org~~/wiki/index.php?title=Self-consistent_GW_on_eigenvalues_only Self-consistent GW on eigenvalues only]'''		'''<span style="color:red">For self-consistent GW please follow this tutorial:</span> [http://www.yambo-code.eu/wiki/index.php?title=Self-consistent_GW_on_eigenvalues_only Self-consistent GW on eigenvalues only]'''
	<br><br>		<br><br>

	Here we want to see how we can compute an eigenvalue only evGW0 or evGW correction in Yambo. In the new version of Yambo there are two flags for these kind of self-consistency:		Here we want to see how we can compute an eigenvalue only evGW0 or evGW correction in Yambo. In the new version of Yambo there are two flags for these kind of self-consistency:

Pedro at 13:37, 5 April 2022

2022-04-05T13:37:33Z

← Older revision		Revision as of 13:37, 5 April 2022
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	ppa # [R Xp] Plasmon Pole Approximation		ppa # [R Xp] Plasmon Pole Approximation
	gw0 # [R GW] GoWo Quasiparticle energy levels		gw0 # [R GW] GoWo Quasiparticle energy levels
			dyson # [R] Dyson Equation solver
	em1d # [R Xd] Dynamical Inverse Dielectric Matrix		em1d # [R Xd] Dynamical Inverse Dielectric Matrix
	[[Variables#EXXRLvcs\|EXXRLvcs]] = '''<span style="color:red">40 Ry</span>''' # [XX] Exchange RL components		[[Variables#EXXRLvcs\|EXXRLvcs]] = '''<span style="color:red">40 Ry</span>''' # [XX] Exchange RL components

Maurizia: /* Step 1: The Exchange Self Energy or HF quasi-particle correction */

2022-04-03T16:36:35Z

Step 1: The Exchange Self Energy or HF quasi-particle correction

← Older revision		Revision as of 16:36, 3 April 2022
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	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	Follow the module on '''[[Hartree Fock]]''' and then return to this tutorial ~~''How to obtain the quasiparticle band structure of a bulk material: h-BN''~~.		Follow the module on '''[[Hartree Fock]]''' and then return to this tutorial.

	One can also skip this step and go directly to the input file generation for GW (browse below), which already includes the calculation of the exchange self-energy		One can also skip this step and go directly to the input file generation for GW (browse below), which already includes the calculation of the exchange self-energy

Davide: /* Step 8: Exercise: Convergence with respect K points */

2022-04-01T12:39:55Z

Step 8: Exercise: Convergence with respect K points

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	# The PPA-GW calculation using 12x12x4 grid depending on your machine can take several minutes in serial mode. You can think to perform the exercise after having learned some basic on the parallelization strategy.		# The PPA-GW calculation using 12x12x4 grid depending on your machine can take several minutes in serial mode. You can think to perform the exercise after having learned some basic on the parallelization strategy.

			==Links==
			* Back to [[ICTP 2022#Tutorials]]
			* Back to [[CECAM VIRTUAL 2021#Tutorials]]


			<!--
	<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: [[Tutorials\|Tutorials Home]]
	\|style="width:50%; text-align:center"\|Now: [[Tutorials\|Tutorials Home]] --> [[How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN\|GW]]		\|style="width:50%; text-align:center"\|Now: [[Tutorials\|Tutorials Home]] -> [[How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN\|GW]]
	\|style="width:35%; text-align:right"\|Next: Back to [[CECAM VIRTUAL 2021\|CECAM 2021 page]]		\|style="width:35%; text-align:right"\|Next: Back to [[CECAM VIRTUAL 2021\|CECAM 2021 page]]
	\|-		\|-
	\|}		\|}
			-->

	==References==		==References==

Davide: /* Understanding the output */ Reference for QP values reverted to correct values

2021-04-07T20:10:11Z

Understanding the output: Reference for QP values reverted to correct values

← Older revision		Revision as of 20:10, 7 April 2021
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	# K-point Band Eo [eV] E-Eo [eV] Sc\|Eo [eV]		# K-point Band Eo [eV] E-Eo [eV] Sc\|Eo [eV]
	#		#
	7 8 -0.411876 -0.~~521152~~ 2.~~375027~~		7 8 -0.411876 -0.567816 2.322433
	7 9 3.877976 2.~~351568~~ -2.~~284813~~		7 9 3.877976 2.413679 -2.232244
	In the header you can see the details of the calculations, for instance it reports that <code>[[Variables#NGsBlkXp\|NGsBlkXp]]</code>=1 Ry corresponds to 5 Gvectors:		In the header you can see the details of the calculations, for instance it reports that <code>[[Variables#NGsBlkXp\|NGsBlkXp]]</code>=1 Ry corresponds to 5 Gvectors:

Davide: /* Input file generation */

2021-04-07T19:49:06Z

Input file generation

← Older revision		Revision as of 19:49, 7 April 2021
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	[[Variables#NGsBlkXp\|NGsBlkXp]]= '''<span style="color:red">1000 mRy</span>''' # [Xp] Response block size		[[Variables#NGsBlkXp\|NGsBlkXp]]= '''<span style="color:red">1000 mRy</span>''' # [Xp] Response block size
	% LongDrXp		% LongDrXp
	1.000000 \| 1.000000 \| 1.000000 \| # [Xp] [cc] Electric Field		'''<span style="color:red">1.000000 \| 1.000000 \| 1.000000 \|</span>''' # [Xp] [cc] Electric Field
	%		%
	[[Variables#PPAPntXp\|PPAPntXp]] = 27.21138 eV # [Xp] PPA imaginary energy		[[Variables#PPAPntXp\|PPAPntXp]] = 27.21138 eV # [Xp] PPA imaginary energy

Davide: /* Input file generation */ Highlighting variables to be changed

2021-04-07T19:48:02Z

Input file generation: Highlighting variables to be changed

← Older revision		Revision as of 19:48, 7 April 2021
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	gw0 # [R GW] GoWo Quasiparticle energy levels		gw0 # [R GW] GoWo Quasiparticle energy levels
	em1d # [R Xd] Dynamical Inverse Dielectric Matrix		em1d # [R Xd] Dynamical Inverse Dielectric Matrix
	[[Variables#EXXRLvcs\|EXXRLvcs]] = 40 Ry # [XX] Exchange RL components		[[Variables#EXXRLvcs\|EXXRLvcs]] = '''<span style="color:red">40 Ry</span>''' # [XX] Exchange RL components
	[[Variables#VXCRLvcs\|VXCRLvcs]] = 3187 RL # [XC] XCpotential RL components		[[Variables#VXCRLvcs\|VXCRLvcs]] = '''<span style="color:red">3187 RL</span>''' # [XC] XCpotential RL components
	Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc		Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
	% BndsRnXp		% BndsRnXp
	1 \| 10 \| # [Xp] Polarization function bands		1 \| '''<span style="color:red">10</span>''' \| # [Xp] Polarization function bands
	%		%
	[[Variables#NGsBlkXp\|NGsBlkXp]]= 1000 mRy # [Xp] Response block size		[[Variables#NGsBlkXp\|NGsBlkXp]]= '''<span style="color:red">1000 mRy</span>''' # [Xp] Response block size
	% LongDrXp		% LongDrXp
	1.000000 \| 1.000000 \| 1.000000 \| # [Xp] [cc] Electric Field		1.000000 \| 1.000000 \| 1.000000 \| # [Xp] [cc] Electric Field
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	[[Variables#PPAPntXp\|PPAPntXp]] = 27.21138 eV # [Xp] PPA imaginary energy		[[Variables#PPAPntXp\|PPAPntXp]] = 27.21138 eV # [Xp] PPA imaginary energy
	%[[Variables#GbndRnge\|GbndRnge]]		%[[Variables#GbndRnge\|GbndRnge]]
	1 \| 40 \| # [GW] G[W] bands range		1 \| '''<span style="color:red">40</span>''' \| # [GW] G[W] bands range
	%		%
	GDamping= 0.10000 eV # [GW] G[W] damping		GDamping= 0.10000 eV # [GW] G[W] damping
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	DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")		DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
	%[[Variables#QPkrange\|QPkrange]] # [GW] QP generalized Kpoint/Band indices		%[[Variables#QPkrange\|QPkrange]] # [GW] QP generalized Kpoint/Band indices
	7\| 7\| 8\| 9\|		'''<span style="color:red">7\| 7\| 8\| 9\|</span>'''
	%		%

	~~Brief~~ explanation of some settings:		A brief explanation of some settings:
	* Similar to the Hartree Fock study, we will focus on the convergence of the '''direct''' gap of the system. Hence we select the last occupied (8) and first unoccupied (9) bands for k-point number 7 in the <code>[[Variables#QPkrange\|QPkrange]]</code> variable.		* Similar to the Hartree Fock study, we will focus on the convergence of the '''direct''' gap of the system. Hence we select the last occupied (8) and first unoccupied (9) bands for k-point number 7 in the <code>[[Variables#QPkrange\|QPkrange]]</code> variable.
	* We also keep <code>[[Variables#EXXRLvcs\|EXXRLvcs]]</code> at its converged value of 40 Ry as obtained in the '''[[Hartree Fock]]''' tutorial.		* We also keep <code>[[Variables#EXXRLvcs\|EXXRLvcs]]</code> at its converged value of 40 Ry as obtained in the '''[[Hartree Fock]]''' tutorial.

Davide: /* Input file generation */ Using long options for input file generation

2021-04-07T19:40:00Z

Input file generation: Using long options for input file generation

← Older revision		Revision as of 19:40, 7 April 2021
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	Such an approximation has the big computational advantage of calculating the dielectric matrix for only two frequencies and leads to an analytical expression for the frequency integral of the correlation self-energy.		Such an approximation has the big computational advantage of calculating the dielectric matrix for only two frequencies and leads to an analytical expression for the frequency integral of the correlation self-energy.
	==== Input file generation ====		==== Input file generation ====
	Let's start by building up the input file for a GW/PPA calculation, including the calculation of the exchange self-energy. From <code>yambo -h</code> you should understand that the correct option is <code>yambo -x -p p -g n</code>:		Let's start by building up the input file for a GW/PPA calculation, including the calculation of the exchange self-energy. From <code>yambo -h</code> you should understand that the correct option is
			<code>yambo -hf -gw0 p -dyson n</code> (or in short <code>yambo -x -p p -g n</code>):

	$ cd YAMBO_TUTORIALS/hBN/YAMBO		$ cd YAMBO_TUTORIALS/hBN/YAMBO
	$ yambo -x -p p -g n -F gw_ppa.in		$ yambo -hf -gw0 p -dyson n -F gw_ppa.in

	Here the input file is redirected by the <code>-F</code> option to <code>gw_ppa.in</code> (the default name is <code>yambo.in</code>).		Here the input file is redirected by the <code>-F</code> option to <code>gw_ppa.in</code> (the default name is <code>yambo.in</code>).

Maurizia: /* Step 3: Interpolating Band Structures */

2021-04-07T14:24:26Z

Step 3: Interpolating Band Structures

← Older revision		Revision as of 14:24, 7 April 2021
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	<gallery mode=nolines widths=500px heights=500px perrow=2 caption="Band ~~strcuture~~ of bulk hBN">		<gallery mode=nolines widths=500px heights=500px perrow=2 caption="Band structure of bulk hBN">
	File:hBN_bands.png\| LDA and GW bands structure		File:hBN_bands.png\| LDA and GW bands structure
	File:hBN_bands_lit.png\| LDA and GW bands structure from Ref. <ref name="Arnaud" />		File:hBN_bands_lit.png\| LDA and GW bands structure from Ref. <ref name="Arnaud" />