Advanced usage - Revision history

Davide at 09:42, 21 April 2017

2017-04-21T09:42:54Z

← Older revision		Revision as of 09:42, 21 April 2017
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	will skip the creation of the (large) <code>ns.wf</code> files.		will skip the creation of the (large) <code>ns.wf</code> files.

	~~<br>~~
	{\| style="width:100%" border="1"		{\| style="width:100%" border="1"
	\|style="width:15%; text-align:left"\|Prev: ~~[[Tutorials\|Tutorials Home]] --> [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]] --> [[2D_material:_h-BN_sheet\|2D hBN]]~~		\|style="width:25%; text-align:left"\|Prev: Use browser go back
	\|style="width:70%; text-align:center"\|Now: More --> [[Advanced_usage\|~~\|Advance~~ usage of p2y]]		\|style="width:60%; text-align:center"\|Now: More --> [[Advanced_usage\|Advanced usage of p2y]]
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Davide at 09:35, 21 April 2017

2017-04-21T09:35:57Z

← Older revision		Revision as of 09:35, 21 April 2017
Line 36:		Line 36:
	will skip the creation of the (large) <code>ns.wf</code> files.		will skip the creation of the (large) <code>ns.wf</code> files.

	== ~~Links~~ ==		<br>
	* [[~~Tutorials~~\|~~Back to tutorials menu~~]]		{\| style="width:100%" border="1"
			\|style="width:15%; text-align:left"\|Prev: [[Tutorials\|Tutorials Home]] --> [[First_steps:_a_walk_through_from_DFT_to_optical_properties\|First steps]] --> [[2D_material:_h-BN_sheet\|2D hBN]]
			\|style="width:70%; text-align:center"\|Now: More --> [[Advanced_usage\|\|Advance usage of p2y]]
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Conor at 15:45, 23 March 2017

2017-03-23T15:45:17Z

← Older revision		Revision as of 15:45, 23 March 2017
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	$p2y -w		$p2y -w
	will skip the creation of the (large) <code>ns.wf</code> files.		will skip the creation of the (large) <code>ns.wf</code> files.

			== Links ==
			* [[Tutorials\|Back to tutorials menu]]

Conor: Created page with "The `p2y` code accepts various options: $ p2y -H Tool: p2y 4.1.2 rev.14024 Description: P(Wscf) 2 Y(ambo) interface -h :Short Help -H :Long Help -N :S..."

2017-03-23T13:38:40Z

Created page with "The <code>p2y</code> code accepts various options: $ p2y -H Tool: p2y 4.1.2 rev.14024 Description: P(Wscf) 2 Y(ambo) interface -h :Short Help -H :Long Help -N :S..."

New page

The <code>p2y</code> code accepts various options:
$ p2y -H

Tool: p2y 4.1.2 rev.14024
Description: P(Wscf) 2 Y(ambo) interface

-h :Short Help
-H :Long Help
-N :Skip MPI initialization
-F <opt> :XML index file name
-O <opt> :Output directory
-U :Do not fragment the DataBases (only for serial runs)
-b <int> :Number of bands for each fragment
-a <real> :Lattice constants rescaling factor
-t :Force use of spatial Inv. instead of Time Rev.
-n :Force no symmetries
-w :Force no wavefunctions
-v :Verbose wfc I/O reporting

Create the <code>SAVE</code> folder elsewhere:
$ cd hBN.save
$ p2y -O ../../YAMBO/
Change the number of bands included in each WF fragment (default is 100):
$ p2y -b 400
Force verbose output (useful for very slow I/O with large WF files):
$ p2y -v
...
<---> == DB2 (wavefunctions) ...
<---> :: K-point: 1/ 14 Spinors 1
<---> Filling block 1 bands: [ 1: 100]
<---> :: K-point: 2/ 14 Spinors 1
<---> Filling block 1 bands: [ 1: 100]

The other flags may be useful in particular situations, for debugging, or for post-processing - for instance,
$p2y -w
will skip the creation of the (large) <code>ns.wf</code> files.

Advanced usage - Revision history

Davide at 09:42, 21 April 2017

Davide at 09:35, 21 April 2017

Conor at 15:45, 23 March 2017

Conor: Created page with "The p2y code accepts various options: $ p2y -H Tool: p2y 4.1.2 rev.14024 Description: P(Wscf) 2 Y(ambo) interface -h :Short Help -H :Long Help -N :S..."

Conor: Created page with "The `p2y` code accepts various options: $ p2y -H Tool: p2y 4.1.2 rev.14024 Description: P(Wscf) 2 Y(ambo) interface -h :Short Help -H :Long Help -N :S..."