Command line options - Revision history

Davide at 10:17, 21 April 2017

2017-04-21T10:17:45Z

← Older revision		Revision as of 10:17, 21 April 2017
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	== Prerequisites ==		== Prerequisites ==
	'''Previous modules'''		'''Previous modules'''
	* Initialization for [[Bulk_material:_h-BN\|bulk hBN]].		* Initialization for [[Bulk_material:_h-BN\|bulk hBN]] or [[2D_material:_h-BN_sheet\|2D hBN]].

	'''You will need''':		'''You will need''':

Davide: /* Job script label */

2017-04-21T09:56:31Z

Job script label

← Older revision		Revision as of 09:56, 21 April 2017
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	\|style="width:15%; text-align:left"\|Prev: [[Input_file_generation\|Input file]]		\|style="width:15%; text-align:left"\|Prev: [[Input_file_generation\|Input file]]
	\|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]] / [[2D_material:_h-BN_sheet\|2D hBN]] --> [[Command_line_options\|Command line options]]		\|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]] / [[2D_material:_h-BN_sheet\|2D hBN]] --> [[Command_line_options\|Command line options]]
	\|style="width:15%; text-align:right"\|Next: Back to [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]]		\|style="width:15%; text-align:right"\|Next: Back to [[First_steps:_a_walk_through_from_DFT_to_optical_properties#Step_4:_Optical_absorption_in_hBN\|First steps]]
	\|-		\|-
	\|}		\|}

Davide at 09:55, 21 April 2017

2017-04-21T09:55:32Z

← Older revision		Revision as of 09:55, 21 April 2017
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	\|style="width:15%; text-align:left"\|Prev: [[Input_file_generation\|Input file]]		\|style="width:15%; text-align:left"\|Prev: [[Input_file_generation\|Input file]]
	\|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]] / [[2D_material:_h-BN_sheet\|2D hBN]] --> [[Command_line_options\|Command line options]]		\|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]] / [[2D_material:_h-BN_sheet\|2D hBN]] --> [[Command_line_options\|Command line options]]
	\|style="width:15%; text-align:right"\|Next: ~~None~~		\|style="width:15%; text-align:right"\|Next: Back to [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]]
	\|-		\|-
	\|}		\|}


	~~== Links ==~~
	* Back to [[First steps: a walk through from DFT to optical properties\|First steps with yambo]] tutorial
	* [[Tutorials\|Back to tutorials menu]]

Davide at 09:54, 21 April 2017

2017-04-21T09:54:20Z

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	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.

			<br>
			{\| style="width:100%" border="1"
			\|style="width:15%; text-align:left"\|Prev: [[Input_file_generation\|Input file]]
			\|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]] / [[2D_material:_h-BN_sheet\|2D hBN]] --> [[Command_line_options\|Command line options]]
			\|style="width:15%; text-align:right"\|Next: None
			\|-
			\|}


	== Links ==		== Links ==
	* Back to [[First steps: a walk through from DFT to optical properties\|First steps with yambo]] tutorial		* Back to [[First steps: a walk through from DFT to optical properties\|First steps with yambo]] tutorial
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Conor at 16:18, 30 March 2017

2017-03-30T16:18:54Z

← Older revision		Revision as of 16:18, 30 March 2017
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	== Links ==		== Links ==
			* Back to [[First steps: a walk through from DFT to optical properties\|First steps with yambo]] tutorial
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Conor at 16:15, 30 March 2017

2017-03-30T16:15:58Z

← Older revision		Revision as of 16:15, 30 March 2017
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	'''~~Uppercase~~''' options modify some of the code's default settings. They can be used when launching the code but also when generating input files.		In this module you will learn how to use Yambo's command line options.

			== Prerequisites ==
			'''Previous modules'''
			* Initialization for [[Bulk_material:_h-BN\|bulk hBN]].

			'''You will need''':
			* The <code>SAVE</code> databases for bulk hBN
			* The <code>yambo</code> executable

			==Uppercase options==
			Uppercase options modify some of the code's default settings. They can be used when launching the code but also when generating input files.

	===Allowed options===		===Allowed options===
	To see the list of options, do:		To see the list of options, do:
Line 28:		Line 40:
	Other options deserve a closer look.		Other options deserve a closer look.
	===Verbosity===		===Verbosity===
	Yambo uses ''many'' input variables, many of which can be left at their default values. To keep ~~inout~~ files short and manageable, only a few variables appear by default in the inout file. More advanced variables can be switched on by using the <code>-V</code> verbosity option. These are grouped according to the type of variable. For instance, <code>-V RL</code> switches on variables related to G vector summations, and <code>-V io</code> switches on options related to I/O control. Try:		Yambo uses ''many'' input variables, many of which can be left at their default values. To keep input files short and manageable, only a few variables appear by default in the inout file. More advanced variables can be switched on by using the <code>-V</code> verbosity option. These are grouped according to the type of variable. For instance, <code>-V RL</code> switches on variables related to G vector summations, and <code>-V io</code> switches on options related to I/O control. Try:

	$ yambo -o c -V RL ''switches on:''		$ yambo -o c -V RL ''switches on:''

Conor at 11:07, 30 March 2017

2017-03-30T11:07:14Z

@@ Line 51: / Line 51: @@
   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.
 == Links ==
 * [[Tutorials|Back to tutorials menu]]

Conor: /* Production example */

2017-03-30T11:04:08Z

Production example

← Older revision		Revision as of 11:04, 30 March 2017
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	===Production example===		===Production example===
			'''CECAM students: Skip this and return to the [[First steps]] tutorial.'''

	Here is an example of how to combine several command line options. Starting from the usual folder containing the ''SAVE'', do		Here is an example of how to combine several command line options. Starting from the usual folder containing the ''SAVE'', do
	$ mkdir TEST		$ mkdir TEST

Conor: /* Job script label */

2017-03-29T12:19:11Z

Job script label

← Older revision		Revision as of 12:19, 29 March 2017
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	===Job script label===		===Job script label===
	The best way to keep track of different runs using different parameters is through the <code>-J</code> flag. This inserts a label in all output and report files, and creates a new folder containing any new databases (i.e. they are not written in the core ''SAVE'' folder). Try:		The best way to keep track of different runs using different parameters is through the <code>-J</code> flag. This inserts a label in all output and report files, and creates a new folder containing any new databases (i.e. they are not written in the core ''SAVE'' folder). Try:
	$ yambo -J 1Ry -x ''and modify to''		$ yambo -J 1Ry -V RL -x ''and modify to''
	FFTGvecs = 1 Ry		FFTGvecs = 1 Ry
	EXXGvecs = 1 Ry		EXXGvecs = 1 Ry

Conor: /* Production example */

2017-03-29T12:18:13Z

Production example

← Older revision		Revision as of 12:18, 29 March 2017
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	<---> Dipoles: P and iR (T): \|########################################\| [100%] --(E) --(X)		<---> Dipoles: P and iR (T): \|########################################\| [100%] --(E) --(X)
	with the ''ndb.dip_iR_and_P'' databases written in ''3Ry'', and output files inside the folder ''q100''. Now select a different q-component and run again:		with the ''ndb.dip_iR_and_P'' databases written in ''3Ry'', and output files inside the folder ''q100''. Now select a different q-component and run again:
	$ yambo -F yambo.in_IP -I ../ -C ''q001'' -J 3Ry -V RL -o c ''and change to''		$ yambo -F yambo.in_IP -I ../ -C '''q001''' -J 3Ry -V RL -o c ''and change to''
	% LongDrXd		% LongDrXd
	0.000000 \| 0.000000 \| ''1.000000'' \| # [Xd] [cc] Electric Field		0.000000 \| 0.000000 \| '''1.000000''' \| # [Xd] [cc] Electric Field
	%		%
	$ yambo -F yambo.in_IP -I ../ -C ''q001'' -J 3Ry -V RL		$ yambo -F yambo.in_IP -I ../ -C '''q001''' -J 3Ry -V RL
	For this run, yambo reads the database from the ''3Ry'' folder, does a quick calculation, and writes the outputs inside ''q001''.		For this run, yambo reads the database from the ''3Ry'' folder, does a quick calculation, and writes the outputs inside ''q001''.