Fcc Si - Revision history

Karsai: /* Download */

2019-11-14T13:24:19Z

Download

← Older revision		Revision as of 13:24, 14 November 2019
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	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

	[[Category:Examples]]		[[Category:Examples]]

2019-11-14T08:26:55Z

Download

← Older revision		Revision as of 08:26, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/fccSi~~.tgz fccSi.tgz]		[[Media:FccSi.tgz\| fccSi.tgz]]

	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

2019-06-23T20:18:43Z

Calculation

← Older revision		Revision as of 20:18, 23 June 2019
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	*Fit to some equation of states to obtain the equilibrium volume.		*Fit to some equation of states to obtain the equilibrium volume.

	*The bash-script <tt>loop.sh</tt> runs fcc Si at several different lattice constants (3.5-4.3 Å) and collects free energy versus lattice constant into the file SUMMARY.fcc		*The bash-script <tt>loop.sh</tt> runs fcc Si at several different lattice constants (3.5-4.3 Å) and collects free energy versus lattice constant into the file SUMMARY.fcc
	<pre>		<pre>
	#! /bin/bash		#! /bin/bash
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	gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp		gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp

	*The equilibrium lattice constant is found at roughly 3.9 ~~<math>\AA</math>~~. Adjust your {{TAG\|POSCAR}} file to reflect this and rerun VASP.		*The equilibrium lattice constant is found at roughly 3.9 Å. Adjust your {{TAG\|POSCAR}} file to reflect this and rerun VASP.

	*Keep your {{TAG\|CHGCAR}} file from this run. We will need it in the following examples.		*Keep your {{TAG\|CHGCAR}} file from this run. We will need it in the following examples.

2019-06-07T13:20:17Z

← Older revision		Revision as of 13:20, 7 June 2019
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	{{Template:Bulk_systems}}		{{Template:Bulk_systems - Tutorial}}

	== Task ==		== Task ==

2017-08-10T11:02:47Z

← Older revision		Revision as of 11:02, 10 August 2017
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	[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]		[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]

			{{Template:Bulk_systems}}

	Back to the [[The_VASP_Manual\|main page]].		Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

2017-08-10T11:02:27Z

Download

← Older revision		Revision as of 11:02, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]		[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]

			Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

2017-07-04T11:03:47Z

← Older revision		Revision as of 11:03, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]		[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

2017-05-12T09:40:40Z

Calculation

← Older revision		Revision as of 09:40, 12 May 2017
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	*A quick look at the results:		*A quick look at the results:
	~~>gnuplot~~
	~~gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp~~
	~~gnuplot> exit~~

	[[File:Fig Si 1.png\|800px]]		[[File:Fig Si 1.png\|800px]]

2017-05-12T09:40:18Z

Calculation

← Older revision		Revision as of 09:40, 12 May 2017
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	gnuplot> exit		gnuplot> exit

	File:Fig Si 1.png		[[File:Fig Si 1.png\|800px]]

	'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).		'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).

2017-05-12T09:39:55Z

Calculation

← Older revision		Revision as of 09:39, 12 May 2017
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	gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp		gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp
	gnuplot> exit		gnuplot> exit
	~~(Figure missing)~~
			File:Fig Si 1.png

	'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).		'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).