How to use Yambo:advanced usage - Revision history

Conor at 14:30, 30 March 2017

2017-03-30T14:30:37Z

← Older revision		Revision as of 14:30, 30 March 2017
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	~~Here are some~~ examples of more advanced usage of the Yambo command line interface.		This module presents examples of more advanced usage of the Yambo command line interface.
			== Prerequisites ==
			'''Previous modules'''
			* Initialization for [[Bulk_material:_h-BN\|bulk hBN]].

	==~~=Input~~ file generation===		'''You will need''':
			* The <code>SAVE</code> databases for bulk hBN ('''Download here''')
			* The <code>yambo</code> executable

			==Lowercase options: input file generation==
	Yambo reads various parameters from existing database files and/or input files and use them to suggest values or ranges.		Yambo reads various parameters from existing database files and/or input files and use them to suggest values or ranges.
	Let's illustrate this by calculating the static screening for bulk hBN.		Let's illustrate this by calculating the static screening for bulk hBN.
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	and notice that your chosen values remain: they are simply read from the <code>yambo.in</code> file.		and notice that your chosen values remain: they are simply read from the <code>yambo.in</code> file.

	Now run the calculation. To keep things neat, add the ~~'''~~-J TEST1~~'''~~ option, which directs all output to a directory '''TEST1'''.		Now run the calculation. To keep things neat, add the <code>-J TEST1</code> option, which directs all output to a directory ''TEST1''.
	$ yambo -J TEST1		$ yambo -J TEST1
	After a few seconds, the code finishes. If you now look inside the ~~SAVE~~ folder, you will see several new databases:		After a few seconds, the code finishes. If you now look inside the ''TEST1'' folder, you will see several new databases:
	$ ls ~~TEST~~		$ ls TEST1
	~~'''~~ndb.dip_iR_and_P~~''' '''~~ndb.em1s~~'''~~ [...]		ndb.dip_iR_and_P ndb.em1s [...]
	Delete the input file ~~<code>~~yambo.in~~</code>~~, and generate the input file for a different task: optical response in the independent particle approximation.		Delete the input file ''yambo.in'', and generate the input file for a different task: optical response in the independent particle approximation.
	$ rm yambo.in		$ rm yambo.in
	$ yambo -o c ~~-J TEST1~~		$ yambo -J TEST1 -o c
	Looking inside the input file you will find:		Looking inside the input file you will find:
	% BndsRnXd		% BndsRnXd
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	If at this stage, you decide to change these values (increase the range), Yambo will ''recompute'' the relevant database.		If at this stage, you decide to change these values (increase the range), Yambo will ''recompute'' the relevant database.

	==~~=Command~~ line options===		==Uppercase options: command line options==
	Here is an example of how to combine several uppercase command line options.		Here is an example of how to combine several uppercase command line options.
	Starting from the usual folder containing the ''SAVE'', do		Starting from the usual folder containing the ''SAVE'', do
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	The overall result is very neatly organised. Remember to check the report file to verify which databases are being WR = written to and RD = read from.		The overall result is very neatly organised. Remember to check the report file to verify which databases are being WR = written to and RD = read from.
	Of course, it is up to the user to decide which options they like best.		Of course, it is up to the user to decide which options they like best.

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

Conor at 14:27, 30 March 2017

2017-03-30T14:27:10Z

@@ Line 1: / Line 1: @@
-===Production example===
+Here are some examples of more advanced usage of the Yambo command line interface.
-Here is an example of how to combine several command line options. Starting from the usual folder containing the ''SAVE'', do
+===Input file generation===
-  $ mkdir TEST
+Yambo reads various parameters from existing database files and/or input files and use them to suggest values or ranges.
-  $ cd TEST
+Let's illustrate this by calculating the static screening for bulk hBN.
   $ yambo -F yambo.in_IP -I ../ -C q100 -J 3Ry -V RL -o c      ''and change to''
   FFTGvecs= 3            Ry    # [FFT] Plane-waves

Conor: Created page with "===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. Starti..."

2017-03-30T11:06:40Z

Created page with "===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. Starti..."

New page

===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
$ mkdir TEST
$ cd TEST
$ yambo -F yambo.in_IP -I ../ -C q100 -J 3Ry -V RL -o c ''and change to''
FFTGvecs= 3 Ry # [FFT] Plane-waves
$ yambo -F yambo.in_IP -I ../ -C q100 -J 3Ry -V RL
You will notice
<---> [WF] Performing Wave-Functions I/O from ..//SAVE
<---> 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:
$ yambo -F yambo.in_IP -I ../ -C '''q001''' -J 3Ry -V RL -o c ''and change to''
% LongDrXd
0.000000 | 0.000000 | '''1.000000''' | # [Xd] [cc] Electric Field
%
$ 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''.

The overall result is very neatly organised. Remember to check the report file to verify which databases are being WR = written to and RD = read from.
Of course, it is up to the user to decide which options they like best.