Input file generation and command line options - Revision history

Davide at 07:55, 30 March 2021

2021-03-30T07:55:48Z

← Older revision		Revision as of 07:55, 30 March 2021
Line 1:		Line 1:
	In this module you will learn how to select tasks, generate and modify input files, and control the runtime behavior by using Yambo's command-line interface.		In this module you will learn how to select tasks, generate and modify input files, and control the runtime behavior by using Yambo's command-line interface.

	'''Note''': This is for yambo 4.5 (or before). For yambo (5.0) please follow this link [[Input_file_generation_and_command_line_options_5.0\|Input file generation and command line options (5.0)]]		'''Note''': This is for yambo 4.5 (or before). For yambo 5.0 please follow this link [[Input_file_generation_and_command_line_options_5.0\|Input file generation and command line options (5.0)]]

	Command-line options are divided into '''uppercase''' and '''lowercase''' options:		Command-line options are divided into '''uppercase''' and '''lowercase''' options:

Davide at 07:54, 30 March 2021

2021-03-30T07:54:37Z

← Older revision		Revision as of 07:54, 30 March 2021
Line 1:		Line 1:
	In this module you will learn how to select tasks, generate and modify input files, and control the runtime behavior by using Yambo's command-line interface.		In this module you will learn how to select tasks, generate and modify input files, and control the runtime behavior by using Yambo's command-line interface.

	'''Note''': This is for yambo 4.5 (or before). For yambo (5.0) please follow this link [[Input_file_generation_and_command_line_options_5.0\|Input file generation and command line options (5.0)]]		'''Note''': This is for yambo 4.5 (or before). For yambo (5.0) please follow this link [[Input_file_generation_and_command_line_options_5.0\|Input file generation and command line options (5.0)]]

Davide: Added link to 5.0 version

2021-03-30T07:54:19Z

Added link to 5.0 version

← Older revision		Revision as of 07:54, 30 March 2021
Line 1:		Line 1:
	In this module you will learn how to select tasks, generate and modify input files, and control the runtime ~~behaviour~~ by using Yambo's command line interface.		In this module you will learn how to select tasks, generate and modify input files, and control the runtime behavior by using Yambo's command-line interface.
			'''Note''': This is for yambo 4.5 (or before). For yambo (5.0) please follow this link [[Input_file_generation_and_command_line_options_5.0\|Input file generation and command line options (5.0)]]

	Command line options are divided into '''uppercase''' and '''lowercase''' options:		Command-line options are divided into '''uppercase''' and '''lowercase''' options:
	* Lowercase: select tasks, generate input files, and (by default) launch a file editor		* Lowercase: select tasks, generate input files, and (by default) launch a file editor
	* Uppercase: modify Yambo's default settings, at run time and when generating input files		* Uppercase: modify Yambo's default settings, at run time and when generating input files

Marini: /* Allowed options */

2019-10-31T13:33:58Z

Allowed options

← Older revision		Revision as of 13:33, 31 October 2019
Line 26:		Line 26:
	This is yambo 4.4.0 rev.148		This is yambo 4.4.0 rev.148
	A shiny pot of fun and happiness [C.D.Hogan]		A shiny pot of fun and happiness [C.D.Hogan]

	-h :Short Help		-h :Short Help
	-H :Long Help		-H :Long Help
	-J <opt> :Job string identifier		-J <opt> :Job string identifier
	-V <opt> :Input file verbosity		-V <opt> :Input file verbosity[opt=RL,kpt,sc,qp,io,gen,resp,all,par]
	[opt=RL,kpt,sc,qp,io,gen,resp,all,par]
	-F <opt> :Input file		-F <opt> :Input file
	-I <opt> :Core I/O directory		-I <opt> :Core I/O directory
Line 44:		Line 42:
	-i :Initialization		-i :Initialization
	-o <opt> :Optics [opt=(c)hi is (G)-space / (b)se is (eh)-space ]		-o <opt> :Optics [opt=(c)hi is (G)-space / (b)se is (eh)-space ]
	-k <opt> :Kernel [opt=hartree/alda/lrc/hf/sex]		-k <opt> :Kernel [opt=hartree/alda/lrc/hf/sex](hf/sex only eh-space; lrc only G-space)
	(hf/sex only eh-space; lrc only G-space)		-y <opt> :BSE solver [opt=h/d/s/(p/f)i](h)aydock/(d)iagonalization/(i)nversion
	-y <opt> :BSE solver [opt=h/d/s/(p/f)i]
	(h)aydock/(d)iagonalization/(i)nversion
	-r :Coulomb potential		-r :Coulomb potential
	-x :Hartree-Fock Self-energy and local XC		-x :Hartree-Fock Self-energy and local XC
Line 53:		Line 49:
	-b :Static Inverse Dielectric Matrix		-b :Static Inverse Dielectric Matrix
	-p <opt> :GW approximations [opt=(p)PA/(c)HOSEX]		-p <opt> :GW approximations [opt=(p)PA/(c)HOSEX]
	-g <opt> :Dyson Equation solver		-g <opt> :Dyson Equation solver[opt=(n)ewton/(s)ecant/(g)reen]
	[opt=(n)ewton/(s)ecant/(g)reen]
	-l :GoWo Quasiparticle lifetimes		-l :GoWo Quasiparticle lifetimes
	-a :ACFDT Total Energy		-a :ACFDT Total Energy

Marini: /* Allowed options */

2019-10-31T13:33:26Z

Allowed options

← Older revision		Revision as of 13:33, 31 October 2019
Line 24:		Line 24:
	To see the list of runlevels and options, run <code>yambo -h</code> or better,		To see the list of runlevels and options, run <code>yambo -h</code> or better,
	$ yambo -H		$ yambo -H
	~~Tool:~~ yambo 4.1.2 rev.~~14024~~		This is yambo 4.4.0 rev.148
	~~Description:~~ A shiny pot of fun and happiness [C.D.Hogan]		A shiny pot of fun and happiness [C.D.Hogan]
	[~~Upper case options~~]
			-h :Short Help
			-H :Long Help
			-J <opt> :Job string identifier
			-V <opt> :Input file verbosity
			[opt=RL,kpt,sc,qp,io,gen,resp,all,par]
			-F <opt> :Input file
			-I <opt> :Core I/O directory
			-O <opt> :Additional I/O directory
			-C <opt> :Communications I/O directory
			-D :DataBases properties
			-W <opt> :Wall Time limitation (1d2h30m format)
			-Q :Don't launch the text editor
			-E <opt> :Environment Parallel Variables file
			-M :Switch-off MPI support (serial run)
			-N :Switch-off OpenMP support (single thread run)
	-i :Initialization		-i :Initialization
	-o <opt> :Optics [opt=(c)hi is (G)-space / (b)se is (eh)-space ]		-o <opt> :Optics [opt=(c)hi is (G)-space / (b)se is (eh)-space ]
	-k <opt> :Kernel [opt=hartree/alda/lrc/hf/sex]		-k <opt> :Kernel [opt=hartree/alda/lrc/hf/sex]
	-y <opt> :BSE solver [opt=h/d/(p/f)i]		(hf/sex only eh-space; lrc only G-space)
	(h)aydock/(d)iagonalization/(i)nversion		-y <opt> :BSE solver [opt=h/d/s/(p/f)i]
			(h)aydock/(d)iagonalization/(i)nversion
	-r :Coulomb potential		-r :Coulomb potential
	-x :Hartree-Fock Self-energy and local XC		-x :Hartree-Fock Self-energy and local XC
Line 38:		Line 54:
	-p <opt> :GW approximations [opt=(p)PA/(c)HOSEX]		-p <opt> :GW approximations [opt=(p)PA/(c)HOSEX]
	-g <opt> :Dyson Equation solver		-g <opt> :Dyson Equation solver
	[opt=(n)ewton/(s)ecant/(g)reen]		[opt=(n)ewton/(s)ecant/(g)reen]
	-l :GoWo Quasiparticle lifetimes		-l :GoWo Quasiparticle lifetimes
	-a :ACFDT Total Energy		-a :ACFDT Total Energy
			-s :ScaLapacK test

	Any time you launch Yambo with a lowercase option, Yambo will generate the appropriate input file (default name: ''yambo.in'') and launch the <code>vi</code> editor.		Any time you launch Yambo with a lowercase option, Yambo will generate the appropriate input file (default name: ''yambo.in'') and launch the <code>vi</code> editor.

Conor at 09:22, 12 September 2017

2017-09-12T09:22:56Z

← Older revision		Revision as of 09:22, 12 September 2017
Line 150:		Line 150:
	\|-		\|-
	\|}		\|}

			[[Category:Modules]]

Conor: /* Job script label */

2017-04-24T09:30:33Z

Job script label

← Older revision		Revision as of 09:30, 24 April 2017
Line 140:		Line 140:
	o-1Ry.hf r-1Ry_HF_and_locXC 1Ry 1Ry/ndb.HF_and_locXC		o-1Ry.hf r-1Ry_HF_and_locXC 1Ry 1Ry/ndb.HF_and_locXC
	This is extremely useful when running convergence tests, trying out different parameters, etc.		This is extremely useful when running convergence tests, trying out different parameters, etc.

			''Exercise'': use <code>yambo</code> to report the properties of all database files (including ''ndb.HF_and_locXC'')

	<br>		<br>

Conor: /* Changing input parameters */

2017-04-24T09:17:30Z

Changing input parameters

← Older revision		Revision as of 09:17, 24 April 2017
Line 74:		Line 74:
	1\| 14\| 1\|100\|		1\| 14\| 1\|100\|
	%		%
	The <code>[[Variables#QPkrange\|QPkrange]]</code> variable (follow the link for a "detailed" explanation for any variable) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>		The <code>[[Variables#QPkrange\|QPkrange]]</code> variable (follow the link for a "detailed" explanation for any variable) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. <br>
			Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>

	Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see:		Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see:

Conor: /* Changing input parameters */

2017-04-24T09:16:55Z

Changing input parameters

← Older revision		Revision as of 09:16, 24 April 2017
Line 74:		Line 74:
	1\| 14\| 1\|100\|		1\| 14\| 1\|100\|
	%		%
	The <code>[[Variables#QPkrange\|QPkrange]]</code> variable (follow the link for a detailed explanation) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>		The <code>[[Variables#QPkrange\|QPkrange]]</code> variable (follow the link for a "detailed" explanation for any variable) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>

	Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see:		Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see:
	EXXRLvcs= 1009 RL		[[Variables#EXXRLvcs\|EXXRLvcs]]= 1009 RL
	This indicates that Yambo has read the new input value (1000 G-vectors), checked the database of G-vector shells ''(SAVE/ndb.gops)'',		This indicates that Yambo has read the new input value (1000 G-vectors), checked the database of G-vector shells ''(SAVE/ndb.gops)'',
	and changed the input value to one that fits a completely closed shell.		and changed the input value to one that fits a completely closed shell.

Conor: /* Changing input parameters */

2017-04-24T09:15:17Z

Changing input parameters

← Older revision		Revision as of 09:15, 24 April 2017
Line 74:		Line 74:
	1\| 14\| 1\|100\|		1\| 14\| 1\|100\|
	%		%
	The <code>QPkrange</code> variable (follow the link for a detailed explanation) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>		The <code>[[Variables#QPkrange\|QPkrange]]</code> variable (follow the link for a detailed explanation) suggests a range of k-points (1 to 14) and bands (1 to 100) based on what it finds in the core database ''SAVE/ns.db1'', i.e. as defined by the DFT code. Leave that variable alone, and instead modify the previous variable to <code>EXXRLvcs= 1000 RL</code>

	Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see:		Save the file, and now generate the input a second time with <code>yambo -x</code>. You will see: